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: 11-Sep-04 01:14:15 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_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.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/at3g51030/9valid/c79a/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:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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/at3g51030/9valid/c79/analyzed_input/analyzed_12.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -502.236 COOR>REMARK E-NOE_restraints: 38.3427 COOR>REMARK E-CDIH_restraints: 4.42507 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.295751E-02 COOR>REMARK RMS-CDIH_restraints: 0.626588 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 26 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:25:45 created by user: COOR>ATOM 1 HA MET 1 3.099 -0.257 -1.030 1.00 0.00 COOR>ATOM 2 CB MET 1 1.483 -1.043 -2.196 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.928000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.700000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 55.756000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.627000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 36.588000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.199000 X-PLOR>evaluate ($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= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2053(MAXA= 36000) NBOND= 2047(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 159(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2701(MAXA= 36000) NBOND= 2479(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2317(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 247(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2965(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2500(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3788(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3148(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2503(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3789(MAXT= 36000) NGRP= 309(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2503(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3789(MAXT= 36000) NGRP= 309(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2515(MAXA= 36000) NBOND= 2355(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 313(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3163(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2800(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 408(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2800(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 408(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2920(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3568(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 664(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3022(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3106(MAXA= 36000) NBOND= 2749(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 4216(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 4216(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 4216(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3277(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 567(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 4263(MAXT= 36000) NGRP= 783(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3508(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4156(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 860(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3583(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 4149(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4231(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 4365(MAXT= 36000) NGRP= 885(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3583(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 4149(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4231(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 4365(MAXT= 36000) NGRP= 885(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 4394(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3835(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 753(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4483(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 4449(MAXT= 36000) NGRP= 969(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3335(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 803(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4633(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4499(MAXT= 36000) NGRP= 1019(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4096(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4744(MAXA= 36000) NBOND= 3841(MAXB= 36000) NTHETA= 4536(MAXT= 36000) NGRP= 1056(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 4345(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4819(MAXA= 36000) NBOND= 3891(MAXB= 36000) NTHETA= 4561(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4369(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4411(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5017(MAXA= 36000) NBOND= 4023(MAXB= 36000) NTHETA= 4627(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4564(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4476(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5212(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4692(MAXT= 36000) NGRP= 1212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5311(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4725(MAXT= 36000) NGRP= 1245(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4681(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4515(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5329(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4731(MAXT= 36000) NGRP= 1251(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4681(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4515(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5329(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4731(MAXT= 36000) NGRP= 1251(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 3855(MAXB= 36000) NTHETA= 4543(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4287(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1279(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5002(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 4622(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5650(MAXA= 36000) NBOND= 4445(MAXB= 36000) NTHETA= 4838(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5209(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4691(MAXT= 36000) NGRP= 1211(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5857(MAXA= 36000) NBOND= 4583(MAXB= 36000) NTHETA= 4907(MAXT= 36000) NGRP= 1427(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5260(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5908(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5308(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4724(MAXT= 36000) NGRP= 1244(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5506(MAXA= 36000) NBOND= 4349(MAXB= 36000) NTHETA= 4790(MAXT= 36000) NGRP= 1310(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6154(MAXA= 36000) NBOND= 4781(MAXB= 36000) NTHETA= 5006(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5761(MAXA= 36000) NBOND= 4519(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1395(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6409(MAXA= 36000) NBOND= 4951(MAXB= 36000) NTHETA= 5091(MAXT= 36000) NGRP= 1611(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4539(MAXB= 36000) NTHETA= 4885(MAXT= 36000) NGRP= 1405(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6439(MAXA= 36000) NBOND= 4971(MAXB= 36000) NTHETA= 5101(MAXT= 36000) NGRP= 1621(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4539(MAXB= 36000) NTHETA= 4885(MAXT= 36000) NGRP= 1405(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6439(MAXA= 36000) NBOND= 4971(MAXB= 36000) NTHETA= 5101(MAXT= 36000) NGRP= 1621(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4539(MAXB= 36000) NTHETA= 4885(MAXT= 36000) NGRP= 1405(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6439(MAXA= 36000) NBOND= 4971(MAXB= 36000) NTHETA= 5101(MAXT= 36000) NGRP= 1621(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5911(MAXA= 36000) NBOND= 4619(MAXB= 36000) NTHETA= 4925(MAXT= 36000) NGRP= 1445(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6559(MAXA= 36000) NBOND= 5051(MAXB= 36000) NTHETA= 5141(MAXT= 36000) NGRP= 1661(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6595(MAXA= 36000) NBOND= 5075(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6595(MAXA= 36000) NBOND= 5075(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6595(MAXA= 36000) NBOND= 5075(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6595(MAXA= 36000) NBOND= 5075(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6595(MAXA= 36000) NBOND= 5075(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5947 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/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 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 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5947 SELRPN: 3 atoms have been selected out of 5947 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 6 atoms have been selected out of 5947 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 2 atoms have been selected out of 5947 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5947 SELRPN: 1 atoms have been selected out of 5947 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/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5947 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5947 force-constant= 1 -22 26 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3987 atoms have been selected out of 5947 SELRPN: 3987 atoms have been selected out of 5947 SELRPN: 3987 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5947 SELRPN: 1960 atoms have been selected out of 5947 SELRPN: 1960 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5947 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11961 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15035 exclusions, 5050 interactions(1-4) and 9985 GB exclusions NBONDS: found 566695 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11235.445 grad(E)=16.309 E(BOND)=304.113 E(ANGL)=88.444 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1111.454 E(ELEC)=-13724.286 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11325.573 grad(E)=15.376 E(BOND)=308.093 E(ANGL)=94.312 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1103.483 E(ELEC)=-13816.292 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11489.832 grad(E)=14.853 E(BOND)=408.316 E(ANGL)=238.351 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1072.386 E(ELEC)=-14193.715 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11681.403 grad(E)=14.020 E(BOND)=549.214 E(ANGL)=151.967 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1050.487 E(ELEC)=-14417.900 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11766.625 grad(E)=14.292 E(BOND)=819.961 E(ANGL)=98.343 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1026.082 E(ELEC)=-14695.842 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12047.356 grad(E)=13.993 E(BOND)=868.952 E(ANGL)=102.282 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1029.241 E(ELEC)=-15032.660 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12223.891 grad(E)=15.446 E(BOND)=1233.841 E(ANGL)=131.498 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1052.983 E(ELEC)=-15627.043 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12637.707 grad(E)=17.710 E(BOND)=1073.660 E(ANGL)=209.241 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1123.100 E(ELEC)=-16028.537 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12642.446 grad(E)=16.999 E(BOND)=1072.891 E(ANGL)=177.780 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1113.097 E(ELEC)=-15991.043 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13088.547 grad(E)=15.625 E(BOND)=1017.465 E(ANGL)=175.319 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1171.802 E(ELEC)=-16437.963 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13089.368 grad(E)=15.457 E(BOND)=1013.545 E(ANGL)=164.615 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1168.105 E(ELEC)=-16420.463 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13271.463 grad(E)=14.502 E(BOND)=716.741 E(ANGL)=141.394 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1159.251 E(ELEC)=-16273.680 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13278.822 grad(E)=14.019 E(BOND)=751.427 E(ANGL)=122.674 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1160.297 E(ELEC)=-16298.050 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13364.048 grad(E)=13.613 E(BOND)=648.828 E(ANGL)=103.186 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1157.223 E(ELEC)=-16258.114 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13382.199 grad(E)=13.869 E(BOND)=596.133 E(ANGL)=110.648 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1155.510 E(ELEC)=-16229.320 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13448.784 grad(E)=14.134 E(BOND)=519.146 E(ANGL)=199.966 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1139.252 E(ELEC)=-16291.977 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13451.083 grad(E)=13.891 E(BOND)=528.705 E(ANGL)=176.191 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1141.498 E(ELEC)=-16282.307 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566953 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13563.518 grad(E)=13.755 E(BOND)=479.937 E(ANGL)=166.831 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1131.716 E(ELEC)=-16326.832 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-13651.999 grad(E)=14.437 E(BOND)=490.944 E(ANGL)=160.261 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1123.983 E(ELEC)=-16412.017 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13880.233 grad(E)=14.589 E(BOND)=643.438 E(ANGL)=132.120 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1089.841 E(ELEC)=-16730.463 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13884.763 grad(E)=14.893 E(BOND)=683.315 E(ANGL)=141.946 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1087.219 E(ELEC)=-16782.073 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13926.357 grad(E)=15.359 E(BOND)=1086.639 E(ANGL)=178.740 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1048.325 E(ELEC)=-17224.890 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-14013.808 grad(E)=13.646 E(BOND)=858.656 E(ANGL)=107.059 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1062.033 E(ELEC)=-17026.386 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14059.331 grad(E)=13.511 E(BOND)=795.404 E(ANGL)=105.965 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1058.931 E(ELEC)=-17004.460 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-14105.281 grad(E)=13.759 E(BOND)=697.711 E(ANGL)=111.869 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1052.598 E(ELEC)=-16952.289 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-14151.629 grad(E)=14.802 E(BOND)=635.766 E(ANGL)=193.881 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1068.496 E(ELEC)=-17034.602 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-14168.084 grad(E)=13.939 E(BOND)=649.265 E(ANGL)=143.173 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1062.033 E(ELEC)=-17007.385 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14255.745 grad(E)=13.809 E(BOND)=619.444 E(ANGL)=147.429 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1084.587 E(ELEC)=-17092.036 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14273.264 grad(E)=14.088 E(BOND)=628.619 E(ANGL)=161.244 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1106.246 E(ELEC)=-17154.204 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14309.028 grad(E)=14.790 E(BOND)=591.310 E(ANGL)=143.459 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1120.365 E(ELEC)=-17148.993 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-14335.824 grad(E)=13.690 E(BOND)=600.379 E(ANGL)=115.827 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1114.112 E(ELEC)=-17150.973 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14395.069 grad(E)=13.510 E(BOND)=617.252 E(ANGL)=111.828 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1121.033 E(ELEC)=-17230.012 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567479 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14469.263 grad(E)=14.152 E(BOND)=761.945 E(ANGL)=143.945 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1155.594 E(ELEC)=-17515.577 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-14474.737 grad(E)=13.797 E(BOND)=721.815 E(ANGL)=128.585 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1147.312 E(ELEC)=-17457.280 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-14588.101 grad(E)=14.127 E(BOND)=841.312 E(ANGL)=137.655 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1200.741 E(ELEC)=-17752.639 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14588.229 grad(E)=14.077 E(BOND)=835.056 E(ANGL)=135.760 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1198.336 E(ELEC)=-17742.211 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14679.941 grad(E)=14.253 E(BOND)=771.255 E(ANGL)=136.086 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1270.564 E(ELEC)=-17842.676 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-14689.293 grad(E)=13.802 E(BOND)=772.889 E(ANGL)=120.471 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1252.141 E(ELEC)=-17819.624 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-14770.358 grad(E)=13.476 E(BOND)=693.360 E(ANGL)=115.960 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1280.806 E(ELEC)=-17845.314 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-14781.891 grad(E)=13.598 E(BOND)=667.681 E(ANGL)=126.194 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1298.258 E(ELEC)=-17858.856 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5947 X-PLOR> vector do (refx=x) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refy=y) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refz=z) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2308 atoms have been selected out of 5947 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5947 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5947 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5947 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5947 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5947 SELRPN: 0 atoms have been selected out of 5947 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17841 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15035 exclusions, 5050 interactions(1-4) and 9985 GB exclusions NBONDS: found 567628 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 =-14781.891 grad(E)=13.598 E(BOND)=667.681 E(ANGL)=126.194 | | E(DIHE)=941.802 E(IMPR)=0.260 E(VDW )=1298.258 E(ELEC)=-17858.856 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14778.859 grad(E)=13.307 E(BOND)=656.810 E(ANGL)=125.440 | | E(DIHE)=941.766 E(IMPR)=16.756 E(VDW )=1296.712 E(ELEC)=-17858.982 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=38.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14784.679 grad(E)=13.544 E(BOND)=665.429 E(ANGL)=126.038 | | E(DIHE)=941.795 E(IMPR)=0.260 E(VDW )=1297.940 E(ELEC)=-17858.882 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=38.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14773.565 grad(E)=13.411 E(BOND)=661.100 E(ANGL)=125.738 | | E(DIHE)=941.780 E(IMPR)=16.733 E(VDW )=1297.326 E(ELEC)=-17858.932 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=38.294 | | 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= 0.0000 ----------------------- | Etotal =-14785.118 grad(E)=13.535 E(BOND)=665.074 E(ANGL)=126.013 | | E(DIHE)=941.793 E(IMPR)=0.260 E(VDW )=1297.890 E(ELEC)=-17858.886 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=38.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.583 grad(E)=13.487 E(BOND)=663.083 E(ANGL)=125.875 | | E(DIHE)=941.787 E(IMPR)=0.259 E(VDW )=1297.608 E(ELEC)=-17858.909 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=38.309 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14772.343 grad(E)=13.435 E(BOND)=662.091 E(ANGL)=125.806 | | E(DIHE)=941.783 E(IMPR)=16.728 E(VDW )=1297.467 E(ELEC)=-17858.920 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=38.301 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.606 grad(E)=13.487 E(BOND)=663.065 E(ANGL)=125.874 | | E(DIHE)=941.787 E(IMPR)=0.259 E(VDW )=1297.605 E(ELEC)=-17858.909 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.743 grad(E)=13.447 E(BOND)=662.578 E(ANGL)=125.840 | | E(DIHE)=941.785 E(IMPR)=16.726 E(VDW )=1297.536 E(ELEC)=-17858.915 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=38.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.612 grad(E)=13.487 E(BOND)=663.060 E(ANGL)=125.873 | | E(DIHE)=941.787 E(IMPR)=0.259 E(VDW )=1297.605 E(ELEC)=-17858.909 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.446 grad(E)=13.453 E(BOND)=662.819 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.570 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.613 grad(E)=13.487 E(BOND)=663.059 E(ANGL)=125.873 | | E(DIHE)=941.787 E(IMPR)=0.259 E(VDW )=1297.605 E(ELEC)=-17858.909 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.762 grad(E)=13.484 E(BOND)=662.939 E(ANGL)=125.865 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.588 E(ELEC)=-17858.910 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.836 grad(E)=13.482 E(BOND)=662.879 E(ANGL)=125.861 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.579 E(ELEC)=-17858.911 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=38.307 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.873 grad(E)=13.482 E(BOND)=662.849 E(ANGL)=125.859 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.575 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=38.307 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.892 grad(E)=13.481 E(BOND)=662.834 E(ANGL)=125.858 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.573 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.901 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.572 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.441 grad(E)=13.453 E(BOND)=662.823 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.901 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.572 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.439 grad(E)=13.453 E(BOND)=662.824 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.901 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.572 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.438 grad(E)=13.453 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.901 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.572 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.453 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.826 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.453 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.453 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.453 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17841 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14784.728 grad(E)=13.192 E(BOND)=652.068 E(ANGL)=125.113 | | E(DIHE)=941.749 E(IMPR)=16.782 E(VDW )=1296.021 E(ELEC)=-17859.041 | | E(HARM)=0.000 E(CDIH)=4.355 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14774.161 grad(E)=13.400 E(BOND)=660.619 E(ANGL)=125.704 | | E(DIHE)=941.778 E(IMPR)=16.736 E(VDW )=1297.256 E(ELEC)=-17858.938 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=38.290 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.551 grad(E)=13.451 E(BOND)=662.734 E(ANGL)=125.851 | | E(DIHE)=941.786 E(IMPR)=16.725 E(VDW )=1297.558 E(ELEC)=-17858.913 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.438 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.438 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.438 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.438 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.437 grad(E)=13.454 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=16.724 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5947 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5947 atoms have been selected out of 5947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2308 atoms have been selected out of 5947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.00730 34.40824 14.21789 velocity [A/ps] : 0.00580 -0.01141 0.00853 ang. mom. [amu A/ps] : 19806.99268-197774.25611 151796.09270 kin. ener. [Kcal/mol] : 0.08408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.00730 34.40824 14.21789 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)=-13025.741 E(kin)=1762.162 temperature=99.407 | | Etotal =-14787.902 grad(E)=13.481 E(BOND)=662.825 E(ANGL)=125.857 | | E(DIHE)=941.786 E(IMPR)=0.259 E(VDW )=1297.571 E(ELEC)=-17858.912 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=38.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12875.007 E(kin)=1787.803 temperature=100.853 | | Etotal =-14662.809 grad(E)=15.576 E(BOND)=834.142 E(ANGL)=507.403 | | E(DIHE)=902.431 E(IMPR)=58.939 E(VDW )=916.272 E(ELEC)=-18660.221 | | E(HARM)=749.411 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=22.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12802.045 E(kin)=1755.694 temperature=99.042 | | Etotal =-14557.739 grad(E)=15.251 E(BOND)=778.626 E(ANGL)=432.817 | | E(DIHE)=914.876 E(IMPR)=47.889 E(VDW )=882.927 E(ELEC)=-18274.850 | | E(HARM)=634.798 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=18.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.445 E(kin)=127.297 temperature=7.181 | | Etotal =128.269 grad(E)=1.354 E(BOND)=70.877 E(ANGL)=84.178 | | E(DIHE)=11.625 E(IMPR)=13.517 E(VDW )=131.889 E(ELEC)=261.058 | | E(HARM)=282.930 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=8.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13252.366 E(kin)=1797.527 temperature=101.402 | | Etotal =-15049.893 grad(E)=15.272 E(BOND)=708.587 E(ANGL)=542.937 | | E(DIHE)=888.741 E(IMPR)=76.647 E(VDW )=880.208 E(ELEC)=-18947.579 | | E(HARM)=773.030 E(CDIH)=9.493 E(NCS )=0.000 E(NOE )=18.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13080.759 E(kin)=1836.549 temperature=103.603 | | Etotal =-14917.308 grad(E)=14.725 E(BOND)=763.893 E(ANGL)=509.772 | | E(DIHE)=892.267 E(IMPR)=76.327 E(VDW )=894.613 E(ELEC)=-18895.321 | | E(HARM)=814.948 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=20.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.547 E(kin)=80.289 temperature=4.529 | | Etotal =115.905 grad(E)=1.055 E(BOND)=60.071 E(ANGL)=37.849 | | E(DIHE)=5.504 E(IMPR)=8.201 E(VDW )=8.093 E(ELEC)=86.360 | | E(HARM)=29.234 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=1.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12941.402 E(kin)=1796.122 temperature=101.323 | | Etotal =-14737.524 grad(E)=14.988 E(BOND)=771.259 E(ANGL)=471.294 | | E(DIHE)=903.571 E(IMPR)=62.108 E(VDW )=888.770 E(ELEC)=-18585.086 | | E(HARM)=724.873 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=19.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.402 E(kin)=113.841 temperature=6.422 | | Etotal =217.407 grad(E)=1.242 E(BOND)=66.108 E(ANGL)=75.762 | | E(DIHE)=14.509 E(IMPR)=18.088 E(VDW )=93.617 E(ELEC)=366.129 | | E(HARM)=220.376 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=6.161 | | 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 567802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13403.852 E(kin)=1826.446 temperature=103.033 | | Etotal =-15230.298 grad(E)=13.782 E(BOND)=752.463 E(ANGL)=413.030 | | E(DIHE)=897.305 E(IMPR)=60.703 E(VDW )=887.678 E(ELEC)=-18989.319 | | E(HARM)=725.014 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=18.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13346.150 E(kin)=1797.695 temperature=101.412 | | Etotal =-15143.845 grad(E)=14.163 E(BOND)=735.660 E(ANGL)=475.280 | | E(DIHE)=891.519 E(IMPR)=71.597 E(VDW )=880.079 E(ELEC)=-18941.413 | | E(HARM)=720.017 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=17.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.992 E(kin)=62.618 temperature=3.532 | | Etotal =69.328 grad(E)=0.890 E(BOND)=52.766 E(ANGL)=30.136 | | E(DIHE)=3.049 E(IMPR)=7.040 E(VDW )=8.177 E(ELEC)=27.232 | | E(HARM)=16.190 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=2.284 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13076.318 E(kin)=1796.646 temperature=101.352 | | Etotal =-14872.964 grad(E)=14.713 E(BOND)=759.393 E(ANGL)=472.623 | | E(DIHE)=899.554 E(IMPR)=65.271 E(VDW )=885.873 E(ELEC)=-18703.861 | | E(HARM)=723.254 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=18.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.489 E(kin)=99.737 temperature=5.626 | | Etotal =264.199 grad(E)=1.201 E(BOND)=64.213 E(ANGL)=64.287 | | E(DIHE)=13.256 E(IMPR)=15.958 E(VDW )=76.693 E(ELEC)=343.263 | | E(HARM)=180.193 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=5.261 | | 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 567870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13503.619 E(kin)=1716.806 temperature=96.848 | | Etotal =-15220.425 grad(E)=14.257 E(BOND)=778.567 E(ANGL)=435.919 | | E(DIHE)=909.493 E(IMPR)=48.419 E(VDW )=848.838 E(ELEC)=-18959.608 | | E(HARM)=695.512 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=17.042 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13460.133 E(kin)=1787.650 temperature=100.845 | | Etotal =-15247.782 grad(E)=13.950 E(BOND)=724.408 E(ANGL)=422.545 | | E(DIHE)=904.068 E(IMPR)=53.560 E(VDW )=863.059 E(ELEC)=-18954.453 | | E(HARM)=715.482 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=17.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.390 E(kin)=44.997 temperature=2.538 | | Etotal =46.574 grad(E)=0.529 E(BOND)=40.770 E(ANGL)=16.397 | | E(DIHE)=4.512 E(IMPR)=4.308 E(VDW )=32.858 E(ELEC)=31.002 | | E(HARM)=9.736 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=1.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13172.272 E(kin)=1794.397 temperature=101.225 | | Etotal =-14966.669 grad(E)=14.522 E(BOND)=750.647 E(ANGL)=460.103 | | E(DIHE)=900.682 E(IMPR)=62.343 E(VDW )=880.169 E(ELEC)=-18766.509 | | E(HARM)=721.311 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=18.319 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=264.060 E(kin)=89.342 temperature=5.040 | | Etotal =281.486 grad(E)=1.123 E(BOND)=61.135 E(ANGL)=60.308 | | E(DIHE)=11.862 E(IMPR)=14.878 E(VDW )=69.130 E(ELEC)=316.839 | | E(HARM)=156.164 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.00417 34.40981 14.21945 velocity [A/ps] : -0.03123 -0.01629 -0.00614 ang. mom. [amu A/ps] : 33922.29850 -27811.33450 127637.54669 kin. ener. [Kcal/mol] : 0.45432 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: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2308 atoms have been selected out of 5947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.00417 34.40981 14.21945 velocity [A/ps] : 0.01835 0.00308 -0.01087 ang. mom. [amu A/ps] : 45666.25346-103074.17099 161932.53927 kin. ener. [Kcal/mol] : 0.16498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.00417 34.40981 14.21945 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)=-12327.349 E(kin)=3588.587 temperature=202.439 | | Etotal =-15915.937 grad(E)=14.114 E(BOND)=778.567 E(ANGL)=435.919 | | E(DIHE)=909.493 E(IMPR)=48.419 E(VDW )=848.838 E(ELEC)=-18959.608 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=17.042 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10111.391 E(kin)=3310.696 temperature=186.763 | | Etotal =-13422.087 grad(E)=23.604 E(BOND)=1490.634 E(ANGL)=985.653 | | E(DIHE)=889.123 E(IMPR)=89.340 E(VDW )=761.516 E(ELEC)=-18911.148 | | E(HARM)=1237.023 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=25.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10979.282 E(kin)=3184.167 temperature=179.625 | | Etotal =-14163.449 grad(E)=20.934 E(BOND)=1220.674 E(ANGL)=812.317 | | E(DIHE)=896.183 E(IMPR)=72.360 E(VDW )=825.937 E(ELEC)=-18999.037 | | E(HARM)=978.793 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=21.614 | | 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)=720.412 E(kin)=234.849 temperature=13.248 | | Etotal =609.144 grad(E)=2.016 E(BOND)=142.150 E(ANGL)=127.154 | | E(DIHE)=8.691 E(IMPR)=10.106 E(VDW )=31.054 E(ELEC)=60.982 | | E(HARM)=448.143 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10281.439 E(kin)=3505.302 temperature=197.741 | | Etotal =-13786.741 grad(E)=23.428 E(BOND)=1242.848 E(ANGL)=1012.701 | | E(DIHE)=876.509 E(IMPR)=84.020 E(VDW )=856.791 E(ELEC)=-19006.255 | | E(HARM)=1113.471 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=23.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10181.101 E(kin)=3580.661 temperature=201.992 | | Etotal =-13761.762 grad(E)=22.221 E(BOND)=1307.631 E(ANGL)=933.663 | | E(DIHE)=881.761 E(IMPR)=89.364 E(VDW )=805.831 E(ELEC)=-18956.809 | | E(HARM)=1143.388 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=23.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.684 E(kin)=153.400 temperature=8.654 | | Etotal =157.055 grad(E)=1.350 E(BOND)=103.012 E(ANGL)=85.195 | | E(DIHE)=4.973 E(IMPR)=3.372 E(VDW )=36.789 E(ELEC)=55.001 | | E(HARM)=22.377 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=2.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10580.191 E(kin)=3382.414 temperature=190.809 | | Etotal =-13962.606 grad(E)=21.577 E(BOND)=1264.153 E(ANGL)=872.990 | | E(DIHE)=888.972 E(IMPR)=80.862 E(VDW )=815.884 E(ELEC)=-18977.923 | | E(HARM)=1061.091 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=22.792 | | 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 100 steps ----------------------- | E(kin)+E(total)=648.279 E(kin)=280.437 temperature=15.820 | | Etotal =488.057 grad(E)=1.832 E(BOND)=131.528 E(ANGL)=124.074 | | E(DIHE)=10.106 E(IMPR)=11.359 E(VDW )=35.496 E(ELEC)=61.788 | | E(HARM)=327.779 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10290.731 E(kin)=3585.363 temperature=202.257 | | Etotal =-13876.095 grad(E)=21.432 E(BOND)=1305.902 E(ANGL)=844.284 | | E(DIHE)=889.665 E(IMPR)=74.715 E(VDW )=782.922 E(ELEC)=-18883.427 | | E(HARM)=1076.630 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=26.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10305.960 E(kin)=3547.400 temperature=200.116 | | Etotal =-13853.360 grad(E)=21.971 E(BOND)=1291.891 E(ANGL)=899.110 | | E(DIHE)=883.996 E(IMPR)=82.261 E(VDW )=830.752 E(ELEC)=-18932.769 | | E(HARM)=1059.975 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=23.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.608 E(kin)=127.263 temperature=7.179 | | Etotal =123.478 grad(E)=1.137 E(BOND)=87.007 E(ANGL)=64.451 | | E(DIHE)=6.135 E(IMPR)=4.067 E(VDW )=23.206 E(ELEC)=41.509 | | E(HARM)=15.149 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=4.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10488.781 E(kin)=3437.410 temperature=193.911 | | Etotal =-13926.190 grad(E)=21.708 E(BOND)=1273.399 E(ANGL)=881.697 | | E(DIHE)=887.313 E(IMPR)=81.328 E(VDW )=820.840 E(ELEC)=-18962.872 | | E(HARM)=1060.719 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=22.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=544.993 E(kin)=252.740 temperature=14.258 | | Etotal =408.086 grad(E)=1.644 E(BOND)=119.279 E(ANGL)=108.624 | | E(DIHE)=9.281 E(IMPR)=9.590 E(VDW )=32.689 E(ELEC)=59.771 | | E(HARM)=267.774 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=3.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10269.848 E(kin)=3535.480 temperature=199.443 | | Etotal =-13805.328 grad(E)=21.861 E(BOND)=1372.110 E(ANGL)=806.659 | | E(DIHE)=909.489 E(IMPR)=67.907 E(VDW )=903.840 E(ELEC)=-18892.735 | | E(HARM)=982.638 E(CDIH)=13.879 E(NCS )=0.000 E(NOE )=30.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10271.967 E(kin)=3542.942 temperature=199.864 | | Etotal =-13814.909 grad(E)=22.032 E(BOND)=1293.506 E(ANGL)=876.955 | | E(DIHE)=898.538 E(IMPR)=78.196 E(VDW )=817.511 E(ELEC)=-18893.330 | | E(HARM)=1080.779 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=24.640 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.030 E(kin)=87.251 temperature=4.922 | | Etotal =84.342 grad(E)=0.711 E(BOND)=62.008 E(ANGL)=49.774 | | E(DIHE)=6.725 E(IMPR)=3.468 E(VDW )=34.234 E(ELEC)=18.367 | | E(HARM)=40.775 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=3.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10434.577 E(kin)=3463.793 temperature=195.399 | | Etotal =-13898.370 grad(E)=21.789 E(BOND)=1278.426 E(ANGL)=880.511 | | E(DIHE)=890.120 E(IMPR)=80.545 E(VDW )=820.008 E(ELEC)=-18945.486 | | E(HARM)=1065.734 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=23.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=481.309 E(kin)=227.815 temperature=12.851 | | Etotal =359.167 grad(E)=1.474 E(BOND)=108.202 E(ANGL)=97.329 | | E(DIHE)=9.977 E(IMPR)=8.592 E(VDW )=33.114 E(ELEC)=60.585 | | E(HARM)=232.956 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.00030 34.40970 14.22002 velocity [A/ps] : 0.00185 0.01299 -0.01621 ang. mom. [amu A/ps] : 127177.02852-124275.29247 95891.08969 kin. ener. [Kcal/mol] : 0.15454 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: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2308 atoms have been selected out of 5947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.00030 34.40970 14.22002 velocity [A/ps] : -0.00182 0.01823 0.01665 ang. mom. [amu A/ps] : -46677.06556-128551.95800-123935.80837 kin. ener. [Kcal/mol] : 0.21772 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.00030 34.40970 14.22002 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)=-9396.122 E(kin)=5391.844 temperature=304.165 | | Etotal =-14787.966 grad(E)=21.475 E(BOND)=1372.110 E(ANGL)=806.659 | | E(DIHE)=909.489 E(IMPR)=67.907 E(VDW )=903.840 E(ELEC)=-18892.735 | | E(HARM)=0.000 E(CDIH)=13.879 E(NCS )=0.000 E(NOE )=30.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6697.340 E(kin)=5182.393 temperature=292.349 | | Etotal =-11879.733 grad(E)=29.096 E(BOND)=2041.330 E(ANGL)=1357.261 | | E(DIHE)=887.809 E(IMPR)=107.563 E(VDW )=737.316 E(ELEC)=-18604.275 | | E(HARM)=1554.272 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=32.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7798.246 E(kin)=4877.426 temperature=275.145 | | Etotal =-12675.672 grad(E)=27.257 E(BOND)=1828.602 E(ANGL)=1225.046 | | E(DIHE)=895.051 E(IMPR)=92.335 E(VDW )=881.433 E(ELEC)=-18870.705 | | E(HARM)=1232.130 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=29.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=896.111 E(kin)=249.330 temperature=14.065 | | Etotal =773.747 grad(E)=1.752 E(BOND)=161.182 E(ANGL)=136.110 | | E(DIHE)=6.840 E(IMPR)=12.340 E(VDW )=86.638 E(ELEC)=125.781 | | E(HARM)=554.069 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=2.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6776.494 E(kin)=5248.172 temperature=296.060 | | Etotal =-12024.666 grad(E)=29.890 E(BOND)=1969.814 E(ANGL)=1437.018 | | E(DIHE)=884.965 E(IMPR)=98.582 E(VDW )=993.843 E(ELEC)=-18936.611 | | E(HARM)=1486.496 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=28.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6735.572 E(kin)=5335.568 temperature=300.990 | | Etotal =-12071.140 grad(E)=28.713 E(BOND)=1964.258 E(ANGL)=1358.785 | | E(DIHE)=885.724 E(IMPR)=109.505 E(VDW )=802.914 E(ELEC)=-18709.367 | | E(HARM)=1473.991 E(CDIH)=12.401 E(NCS )=0.000 E(NOE )=30.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.446 E(kin)=127.158 temperature=7.173 | | Etotal =125.739 grad(E)=0.994 E(BOND)=77.981 E(ANGL)=82.866 | | E(DIHE)=2.221 E(IMPR)=6.840 E(VDW )=90.068 E(ELEC)=104.314 | | E(HARM)=32.377 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7266.909 E(kin)=5106.497 temperature=288.068 | | Etotal =-12373.406 grad(E)=27.985 E(BOND)=1896.430 E(ANGL)=1291.916 | | E(DIHE)=890.387 E(IMPR)=100.920 E(VDW )=842.174 E(ELEC)=-18790.036 | | E(HARM)=1353.061 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=30.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=827.150 E(kin)=302.722 temperature=17.077 | | Etotal =631.357 grad(E)=1.599 E(BOND)=143.635 E(ANGL)=131.026 | | E(DIHE)=6.900 E(IMPR)=13.162 E(VDW )=96.698 E(ELEC)=140.921 | | E(HARM)=410.664 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=3.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6804.366 E(kin)=5347.601 temperature=301.669 | | Etotal =-12151.967 grad(E)=28.281 E(BOND)=1966.728 E(ANGL)=1295.800 | | E(DIHE)=899.347 E(IMPR)=100.539 E(VDW )=806.483 E(ELEC)=-18680.718 | | E(HARM)=1416.835 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=33.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6824.802 E(kin)=5322.041 temperature=300.227 | | Etotal =-12146.843 grad(E)=28.529 E(BOND)=1966.049 E(ANGL)=1327.786 | | E(DIHE)=889.317 E(IMPR)=98.292 E(VDW )=893.919 E(ELEC)=-18775.440 | | E(HARM)=1414.186 E(CDIH)=11.927 E(NCS )=0.000 E(NOE )=27.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.156 E(kin)=107.924 temperature=6.088 | | Etotal =109.392 grad(E)=0.864 E(BOND)=66.545 E(ANGL)=68.804 | | E(DIHE)=4.562 E(IMPR)=2.283 E(VDW )=71.000 E(ELEC)=115.202 | | E(HARM)=48.900 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=3.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7119.540 E(kin)=5178.345 temperature=292.121 | | Etotal =-12297.885 grad(E)=28.166 E(BOND)=1919.637 E(ANGL)=1303.872 | | E(DIHE)=890.031 E(IMPR)=100.044 E(VDW )=859.422 E(ELEC)=-18785.171 | | E(HARM)=1373.436 E(CDIH)=11.762 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=707.066 E(kin)=274.410 temperature=15.480 | | Etotal =530.224 grad(E)=1.421 E(BOND)=127.699 E(ANGL)=115.366 | | E(DIHE)=6.240 E(IMPR)=10.898 E(VDW )=92.245 E(ELEC)=133.080 | | E(HARM)=337.724 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=3.497 | | 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 568842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6884.754 E(kin)=5467.390 temperature=308.426 | | Etotal =-12352.145 grad(E)=27.551 E(BOND)=1882.257 E(ANGL)=1241.458 | | E(DIHE)=904.388 E(IMPR)=83.191 E(VDW )=892.299 E(ELEC)=-18668.037 | | E(HARM)=1271.606 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=23.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6789.604 E(kin)=5335.581 temperature=300.991 | | Etotal =-12125.185 grad(E)=28.582 E(BOND)=1957.015 E(ANGL)=1311.756 | | E(DIHE)=904.216 E(IMPR)=96.125 E(VDW )=850.559 E(ELEC)=-18725.665 | | E(HARM)=1438.929 E(CDIH)=13.611 E(NCS )=0.000 E(NOE )=28.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.480 E(kin)=93.131 temperature=5.254 | | Etotal =105.616 grad(E)=0.736 E(BOND)=51.789 E(ANGL)=58.983 | | E(DIHE)=4.186 E(IMPR)=5.785 E(VDW )=22.156 E(ELEC)=35.825 | | E(HARM)=68.014 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7037.056 E(kin)=5217.654 temperature=294.338 | | Etotal =-12254.710 grad(E)=28.270 E(BOND)=1928.981 E(ANGL)=1305.843 | | E(DIHE)=893.577 E(IMPR)=99.064 E(VDW )=857.206 E(ELEC)=-18770.294 | | E(HARM)=1389.809 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=28.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=628.992 E(kin)=251.554 temperature=14.191 | | Etotal =468.224 grad(E)=1.297 E(BOND)=114.729 E(ANGL)=104.227 | | E(DIHE)=8.444 E(IMPR)=10.016 E(VDW )=80.742 E(ELEC)=119.446 | | E(HARM)=295.810 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=3.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99594 34.41284 14.22126 velocity [A/ps] : -0.03439 0.01321 0.02206 ang. mom. [amu A/ps] :-329016.70104-102427.87912 185776.64929 kin. ener. [Kcal/mol] : 0.65506 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: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2308 atoms have been selected out of 5947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99594 34.41284 14.22126 velocity [A/ps] : 0.03156 -0.02621 0.00221 ang. mom. [amu A/ps] : -4972.21167-125187.26738 370939.62092 kin. ener. [Kcal/mol] : 0.59986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99594 34.41284 14.22126 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)=-6525.099 E(kin)=7098.652 temperature=400.449 | | Etotal =-13623.751 grad(E)=27.107 E(BOND)=1882.257 E(ANGL)=1241.458 | | E(DIHE)=904.388 E(IMPR)=83.191 E(VDW )=892.299 E(ELEC)=-18668.037 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=23.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3259.487 E(kin)=6812.099 temperature=384.284 | | Etotal =-10071.586 grad(E)=34.569 E(BOND)=2722.050 E(ANGL)=1816.757 | | E(DIHE)=881.213 E(IMPR)=126.827 E(VDW )=762.273 E(ELEC)=-18417.336 | | E(HARM)=1989.286 E(CDIH)=8.650 E(NCS )=0.000 E(NOE )=38.695 | | 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)=-4629.211 E(kin)=6554.413 temperature=369.747 | | Etotal =-11183.624 grad(E)=31.993 E(BOND)=2394.124 E(ANGL)=1628.020 | | E(DIHE)=893.177 E(IMPR)=107.407 E(VDW )=866.509 E(ELEC)=-18667.113 | | E(HARM)=1546.677 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=34.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1088.540 E(kin)=274.618 temperature=15.492 | | Etotal =956.605 grad(E)=1.673 E(BOND)=178.600 E(ANGL)=151.846 | | E(DIHE)=7.635 E(IMPR)=13.483 E(VDW )=66.326 E(ELEC)=129.690 | | E(HARM)=689.981 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=4.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3216.408 E(kin)=7030.425 temperature=396.600 | | Etotal =-10246.833 grad(E)=34.628 E(BOND)=2574.477 E(ANGL)=1976.439 | | E(DIHE)=874.298 E(IMPR)=116.005 E(VDW )=947.582 E(ELEC)=-18637.401 | | E(HARM)=1853.277 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=42.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3223.360 E(kin)=7089.133 temperature=399.912 | | Etotal =-10312.493 grad(E)=33.767 E(BOND)=2620.902 E(ANGL)=1811.826 | | E(DIHE)=873.681 E(IMPR)=124.050 E(VDW )=832.466 E(ELEC)=-18473.255 | | E(HARM)=1848.670 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=35.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.886 E(kin)=117.574 temperature=6.633 | | Etotal =115.986 grad(E)=0.808 E(BOND)=101.365 E(ANGL)=91.455 | | E(DIHE)=3.563 E(IMPR)=2.565 E(VDW )=60.345 E(ELEC)=89.360 | | E(HARM)=34.068 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=6.267 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3926.286 E(kin)=6821.773 temperature=384.830 | | Etotal =-10748.058 grad(E)=32.880 E(BOND)=2507.513 E(ANGL)=1719.923 | | E(DIHE)=883.429 E(IMPR)=115.728 E(VDW )=849.487 E(ELEC)=-18570.184 | | E(HARM)=1697.674 E(CDIH)=13.082 E(NCS )=0.000 E(NOE )=35.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1042.469 E(kin)=340.736 temperature=19.222 | | Etotal =808.697 grad(E)=1.585 E(BOND)=184.238 E(ANGL)=155.425 | | E(DIHE)=11.425 E(IMPR)=12.784 E(VDW )=65.651 E(ELEC)=147.640 | | E(HARM)=511.290 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=5.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3311.878 E(kin)=7053.037 temperature=397.876 | | Etotal =-10364.915 grad(E)=33.538 E(BOND)=2645.951 E(ANGL)=1734.508 | | E(DIHE)=891.001 E(IMPR)=112.758 E(VDW )=831.075 E(ELEC)=-18369.135 | | E(HARM)=1747.679 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=36.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3315.043 E(kin)=7104.811 temperature=400.796 | | Etotal =-10419.854 grad(E)=33.610 E(BOND)=2590.566 E(ANGL)=1796.535 | | E(DIHE)=882.411 E(IMPR)=113.079 E(VDW )=865.846 E(ELEC)=-18474.159 | | E(HARM)=1761.545 E(CDIH)=11.267 E(NCS )=0.000 E(NOE )=33.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.793 E(kin)=112.418 temperature=6.342 | | Etotal =111.596 grad(E)=0.789 E(BOND)=69.841 E(ANGL)=79.598 | | E(DIHE)=6.446 E(IMPR)=1.415 E(VDW )=40.895 E(ELEC)=79.648 | | E(HARM)=39.111 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=5.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3722.538 E(kin)=6916.119 temperature=390.152 | | Etotal =-10638.657 grad(E)=33.124 E(BOND)=2535.197 E(ANGL)=1745.460 | | E(DIHE)=883.090 E(IMPR)=114.845 E(VDW )=854.940 E(ELEC)=-18538.176 | | E(HARM)=1718.964 E(CDIH)=12.477 E(NCS )=0.000 E(NOE )=34.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=898.977 E(kin)=315.302 temperature=17.787 | | Etotal =681.236 grad(E)=1.415 E(BOND)=160.586 E(ANGL)=139.717 | | E(DIHE)=10.055 E(IMPR)=10.544 E(VDW )=59.079 E(ELEC)=136.731 | | E(HARM)=419.160 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=5.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3384.649 E(kin)=7220.559 temperature=407.326 | | Etotal =-10605.208 grad(E)=32.654 E(BOND)=2512.239 E(ANGL)=1631.775 | | E(DIHE)=902.970 E(IMPR)=109.672 E(VDW )=892.239 E(ELEC)=-18343.761 | | E(HARM)=1631.796 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=40.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3329.044 E(kin)=7107.618 temperature=400.955 | | Etotal =-10436.663 grad(E)=33.528 E(BOND)=2574.311 E(ANGL)=1752.012 | | E(DIHE)=900.469 E(IMPR)=114.729 E(VDW )=801.998 E(ELEC)=-18420.867 | | E(HARM)=1788.282 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=38.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.017 E(kin)=88.654 temperature=5.001 | | Etotal =97.214 grad(E)=0.712 E(BOND)=75.751 E(ANGL)=79.133 | | E(DIHE)=5.291 E(IMPR)=3.505 E(VDW )=41.000 E(ELEC)=60.085 | | E(HARM)=69.937 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3624.165 E(kin)=6963.994 temperature=392.853 | | Etotal =-10588.158 grad(E)=33.225 E(BOND)=2544.976 E(ANGL)=1747.098 | | E(DIHE)=887.435 E(IMPR)=114.816 E(VDW )=841.705 E(ELEC)=-18508.849 | | E(HARM)=1736.294 E(CDIH)=12.787 E(NCS )=0.000 E(NOE )=35.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=797.135 E(kin)=288.795 temperature=16.291 | | Etotal =598.393 grad(E)=1.288 E(BOND)=145.128 E(ANGL)=127.335 | | E(DIHE)=11.809 E(IMPR)=9.298 E(VDW )=59.695 E(ELEC)=132.304 | | E(HARM)=365.916 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=5.972 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99636 34.41322 14.22315 velocity [A/ps] : -0.01320 -0.00598 -0.00437 ang. mom. [amu A/ps] : -97698.06353 16896.98480-126882.17436 kin. ener. [Kcal/mol] : 0.08143 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: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2308 atoms have been selected out of 5947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99636 34.41322 14.22315 velocity [A/ps] : -0.06989 -0.01289 0.02813 ang. mom. [amu A/ps] : 178865.58360 122669.37661-206378.43101 kin. ener. [Kcal/mol] : 2.07620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99636 34.41322 14.22315 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)=-3355.163 E(kin)=8881.841 temperature=501.042 | | Etotal =-12237.004 grad(E)=32.193 E(BOND)=2512.239 E(ANGL)=1631.775 | | E(DIHE)=902.970 E(IMPR)=109.672 E(VDW )=892.239 E(ELEC)=-18343.761 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=40.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=557.124 E(kin)=8668.100 temperature=488.985 | | Etotal =-8110.976 grad(E)=38.534 E(BOND)=3299.622 E(ANGL)=2229.969 | | E(DIHE)=883.291 E(IMPR)=125.815 E(VDW )=668.266 E(ELEC)=-17834.142 | | E(HARM)=2448.472 E(CDIH)=11.160 E(NCS )=0.000 E(NOE )=56.570 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1177.449 E(kin)=8220.599 temperature=463.740 | | Etotal =-9398.048 grad(E)=36.500 E(BOND)=2993.756 E(ANGL)=2050.420 | | E(DIHE)=890.739 E(IMPR)=126.274 E(VDW )=820.760 E(ELEC)=-18196.504 | | E(HARM)=1853.968 E(CDIH)=18.347 E(NCS )=0.000 E(NOE )=44.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1332.811 E(kin)=317.228 temperature=17.895 | | Etotal =1221.912 grad(E)=1.720 E(BOND)=218.847 E(ANGL)=173.191 | | E(DIHE)=6.401 E(IMPR)=4.737 E(VDW )=116.254 E(ELEC)=170.266 | | E(HARM)=852.354 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=12.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=281.808 E(kin)=8733.831 temperature=492.693 | | Etotal =-8452.022 grad(E)=39.001 E(BOND)=3231.660 E(ANGL)=2373.681 | | E(DIHE)=865.021 E(IMPR)=137.828 E(VDW )=962.007 E(ELEC)=-18285.953 | | E(HARM)=2201.625 E(CDIH)=15.128 E(NCS )=0.000 E(NOE )=46.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=408.261 E(kin)=8913.099 temperature=502.805 | | Etotal =-8504.838 grad(E)=38.199 E(BOND)=3243.625 E(ANGL)=2253.780 | | E(DIHE)=867.653 E(IMPR)=137.574 E(VDW )=780.957 E(ELEC)=-18017.784 | | E(HARM)=2173.643 E(CDIH)=17.325 E(NCS )=0.000 E(NOE )=38.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.217 E(kin)=124.609 temperature=7.029 | | Etotal =164.127 grad(E)=0.768 E(BOND)=72.749 E(ANGL)=92.209 | | E(DIHE)=8.600 E(IMPR)=6.322 E(VDW )=120.999 E(ELEC)=136.506 | | E(HARM)=85.656 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=6.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-384.594 E(kin)=8566.849 temperature=483.273 | | Etotal =-8951.443 grad(E)=37.350 E(BOND)=3118.691 E(ANGL)=2152.100 | | E(DIHE)=879.196 E(IMPR)=131.924 E(VDW )=800.858 E(ELEC)=-18107.144 | | E(HARM)=2013.806 E(CDIH)=17.836 E(NCS )=0.000 E(NOE )=41.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1234.717 E(kin)=421.865 temperature=23.798 | | Etotal =979.520 grad(E)=1.580 E(BOND)=205.431 E(ANGL)=172.011 | | E(DIHE)=13.810 E(IMPR)=7.945 E(VDW )=120.307 E(ELEC)=178.319 | | E(HARM)=626.475 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=10.332 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=193.210 E(kin)=8818.710 temperature=497.481 | | Etotal =-8625.500 grad(E)=38.309 E(BOND)=3287.251 E(ANGL)=2222.027 | | E(DIHE)=875.653 E(IMPR)=141.077 E(VDW )=818.143 E(ELEC)=-18139.473 | | E(HARM)=2108.531 E(CDIH)=16.495 E(NCS )=0.000 E(NOE )=44.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=270.720 E(kin)=8877.564 temperature=500.801 | | Etotal =-8606.845 grad(E)=38.070 E(BOND)=3230.319 E(ANGL)=2245.764 | | E(DIHE)=868.399 E(IMPR)=137.124 E(VDW )=845.297 E(ELEC)=-18174.168 | | E(HARM)=2183.441 E(CDIH)=16.141 E(NCS )=0.000 E(NOE )=40.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.741 E(kin)=108.118 temperature=6.099 | | Etotal =117.237 grad(E)=0.754 E(BOND)=69.724 E(ANGL)=81.771 | | E(DIHE)=2.997 E(IMPR)=4.427 E(VDW )=47.549 E(ELEC)=74.301 | | E(HARM)=57.180 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=5.154 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-166.156 E(kin)=8670.421 temperature=489.115 | | Etotal =-8836.577 grad(E)=37.590 E(BOND)=3155.900 E(ANGL)=2183.321 | | E(DIHE)=875.597 E(IMPR)=133.657 E(VDW )=815.671 E(ELEC)=-18129.485 | | E(HARM)=2070.351 E(CDIH)=17.271 E(NCS )=0.000 E(NOE )=41.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1054.648 E(kin)=379.470 temperature=21.407 | | Etotal =818.907 grad(E)=1.403 E(BOND)=180.344 E(ANGL)=154.607 | | E(DIHE)=12.492 E(IMPR)=7.391 E(VDW )=104.123 E(ELEC)=155.038 | | E(HARM)=518.779 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=133.358 E(kin)=9006.026 temperature=508.048 | | Etotal =-8872.668 grad(E)=36.944 E(BOND)=3115.927 E(ANGL)=2100.893 | | E(DIHE)=905.523 E(IMPR)=127.319 E(VDW )=773.129 E(ELEC)=-18005.144 | | E(HARM)=2050.964 E(CDIH)=19.439 E(NCS )=0.000 E(NOE )=39.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=183.533 E(kin)=8877.201 temperature=500.780 | | Etotal =-8693.668 grad(E)=37.951 E(BOND)=3207.553 E(ANGL)=2218.776 | | E(DIHE)=891.157 E(IMPR)=133.546 E(VDW )=826.267 E(ELEC)=-18146.172 | | E(HARM)=2117.184 E(CDIH)=15.864 E(NCS )=0.000 E(NOE )=42.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.744 E(kin)=77.364 temperature=4.364 | | Etotal =82.770 grad(E)=0.596 E(BOND)=65.892 E(ANGL)=74.512 | | E(DIHE)=8.514 E(IMPR)=4.928 E(VDW )=21.679 E(ELEC)=63.475 | | E(HARM)=34.020 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=4.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-78.734 E(kin)=8722.116 temperature=492.032 | | Etotal =-8800.850 grad(E)=37.680 E(BOND)=3168.813 E(ANGL)=2192.185 | | E(DIHE)=879.487 E(IMPR)=133.629 E(VDW )=818.320 E(ELEC)=-18133.657 | | E(HARM)=2082.059 E(CDIH)=16.919 E(NCS )=0.000 E(NOE )=41.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=925.844 E(kin)=342.799 temperature=19.338 | | Etotal =713.091 grad(E)=1.261 E(BOND)=161.179 E(ANGL)=139.826 | | E(DIHE)=13.437 E(IMPR)=6.859 E(VDW )=90.939 E(ELEC)=138.156 | | E(HARM)=450.055 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=8.129 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.02795 -0.03496 -0.01807 ang. mom. [amu A/ps] : 219864.96762-277957.47565 17866.52159 kin. ener. [Kcal/mol] : 0.82790 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: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5947 SELRPN: 0 atoms have been selected out of 5947 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.03436 0.01178 -0.01475 ang. mom. [amu A/ps] : 444044.92771 -94154.63271 10181.77634 kin. ener. [Kcal/mol] : 0.54610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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 15035 exclusions, 5050 interactions(1-4) and 9985 GB exclusions NBONDS: found 568537 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)=-86.889 E(kin)=9025.697 temperature=509.157 | | Etotal =-9112.586 grad(E)=36.523 E(BOND)=3115.927 E(ANGL)=2100.893 | | E(DIHE)=2716.568 E(IMPR)=127.319 E(VDW )=773.129 E(ELEC)=-18005.144 | | E(HARM)=0.000 E(CDIH)=19.439 E(NCS )=0.000 E(NOE )=39.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-569.591 E(kin)=9003.217 temperature=507.889 | | Etotal =-9572.808 grad(E)=35.882 E(BOND)=2854.229 E(ANGL)=2428.992 | | E(DIHE)=2217.938 E(IMPR)=187.211 E(VDW )=692.570 E(ELEC)=-18038.025 | | E(HARM)=0.000 E(CDIH)=27.046 E(NCS )=0.000 E(NOE )=57.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-286.491 E(kin)=8922.497 temperature=503.336 | | Etotal =-9208.989 grad(E)=36.355 E(BOND)=2993.260 E(ANGL)=2325.070 | | E(DIHE)=2425.464 E(IMPR)=156.468 E(VDW )=823.691 E(ELEC)=-18001.370 | | E(HARM)=0.000 E(CDIH)=20.280 E(NCS )=0.000 E(NOE )=48.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.025 E(kin)=110.906 temperature=6.256 | | Etotal =180.327 grad(E)=0.395 E(BOND)=81.025 E(ANGL)=98.200 | | E(DIHE)=136.275 E(IMPR)=16.706 E(VDW )=84.966 E(ELEC)=55.521 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1107.185 E(kin)=8865.398 temperature=500.114 | | Etotal =-9972.583 grad(E)=35.877 E(BOND)=2827.082 E(ANGL)=2450.830 | | E(DIHE)=2103.072 E(IMPR)=187.230 E(VDW )=713.431 E(ELEC)=-18324.783 | | E(HARM)=0.000 E(CDIH)=21.561 E(NCS )=0.000 E(NOE )=48.994 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-872.411 E(kin)=8927.584 temperature=503.623 | | Etotal =-9799.995 grad(E)=35.796 E(BOND)=2896.675 E(ANGL)=2416.105 | | E(DIHE)=2142.691 E(IMPR)=192.567 E(VDW )=647.024 E(ELEC)=-18185.209 | | E(HARM)=0.000 E(CDIH)=20.323 E(NCS )=0.000 E(NOE )=69.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.375 E(kin)=64.197 temperature=3.621 | | Etotal =144.423 grad(E)=0.310 E(BOND)=83.104 E(ANGL)=36.251 | | E(DIHE)=27.916 E(IMPR)=3.822 E(VDW )=48.351 E(ELEC)=110.351 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-579.451 E(kin)=8925.041 temperature=503.479 | | Etotal =-9504.492 grad(E)=36.076 E(BOND)=2944.967 E(ANGL)=2370.588 | | E(DIHE)=2284.077 E(IMPR)=174.517 E(VDW )=735.357 E(ELEC)=-18093.289 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=58.988 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=322.783 E(kin)=90.649 temperature=5.114 | | Etotal =337.654 grad(E)=0.452 E(BOND)=95.225 E(ANGL)=86.894 | | E(DIHE)=172.236 E(IMPR)=21.740 E(VDW )=112.167 E(ELEC)=126.804 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=12.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1559.336 E(kin)=9003.525 temperature=507.906 | | Etotal =-10562.861 grad(E)=35.136 E(BOND)=2751.727 E(ANGL)=2366.379 | | E(DIHE)=1981.151 E(IMPR)=197.195 E(VDW )=720.840 E(ELEC)=-18678.824 | | E(HARM)=0.000 E(CDIH)=21.934 E(NCS )=0.000 E(NOE )=76.736 | | 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)=-1319.344 E(kin)=8921.954 temperature=503.305 | | Etotal =-10241.299 grad(E)=35.377 E(BOND)=2854.624 E(ANGL)=2402.107 | | E(DIHE)=2022.739 E(IMPR)=188.133 E(VDW )=716.122 E(ELEC)=-18521.314 | | E(HARM)=0.000 E(CDIH)=25.183 E(NCS )=0.000 E(NOE )=71.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.336 E(kin)=57.929 temperature=3.268 | | Etotal =154.595 grad(E)=0.274 E(BOND)=80.505 E(ANGL)=36.275 | | E(DIHE)=30.317 E(IMPR)=7.374 E(VDW )=15.932 E(ELEC)=107.373 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=11.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-826.082 E(kin)=8924.012 temperature=503.421 | | Etotal =-9750.094 grad(E)=35.843 E(BOND)=2914.853 E(ANGL)=2381.094 | | E(DIHE)=2196.965 E(IMPR)=179.056 E(VDW )=728.946 E(ELEC)=-18235.964 | | E(HARM)=0.000 E(CDIH)=21.929 E(NCS )=0.000 E(NOE )=63.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=443.891 E(kin)=81.233 temperature=4.583 | | Etotal =452.343 grad(E)=0.519 E(BOND)=100.097 E(ANGL)=75.453 | | E(DIHE)=187.778 E(IMPR)=19.350 E(VDW )=92.490 E(ELEC)=235.106 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=13.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1652.010 E(kin)=8928.126 temperature=503.653 | | Etotal =-10580.136 grad(E)=35.004 E(BOND)=2856.968 E(ANGL)=2373.916 | | E(DIHE)=1951.334 E(IMPR)=194.092 E(VDW )=757.488 E(ELEC)=-18827.616 | | E(HARM)=0.000 E(CDIH)=39.241 E(NCS )=0.000 E(NOE )=74.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1604.037 E(kin)=8872.138 temperature=500.495 | | Etotal =-10476.175 grad(E)=35.150 E(BOND)=2815.561 E(ANGL)=2415.307 | | E(DIHE)=1965.691 E(IMPR)=193.277 E(VDW )=681.629 E(ELEC)=-18654.947 | | E(HARM)=0.000 E(CDIH)=22.887 E(NCS )=0.000 E(NOE )=84.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.251 E(kin)=46.972 temperature=2.650 | | Etotal =52.650 grad(E)=0.289 E(BOND)=69.794 E(ANGL)=56.217 | | E(DIHE)=12.885 E(IMPR)=4.607 E(VDW )=44.096 E(ELEC)=90.272 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=7.661 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1020.571 E(kin)=8911.044 temperature=502.689 | | Etotal =-9931.615 grad(E)=35.670 E(BOND)=2890.030 E(ANGL)=2389.647 | | E(DIHE)=2139.146 E(IMPR)=182.611 E(VDW )=717.116 E(ELEC)=-18340.710 | | E(HARM)=0.000 E(CDIH)=22.169 E(NCS )=0.000 E(NOE )=68.376 | | 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 200 steps ----------------------- | E(kin)+E(total)=511.190 E(kin)=77.493 temperature=4.372 | | Etotal =502.994 grad(E)=0.560 E(BOND)=102.863 E(ANGL)=72.659 | | E(DIHE)=191.091 E(IMPR)=18.001 E(VDW )=85.567 E(ELEC)=276.421 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=15.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1755.189 E(kin)=8916.120 temperature=502.976 | | Etotal =-10671.309 grad(E)=34.754 E(BOND)=2817.890 E(ANGL)=2345.897 | | E(DIHE)=2003.635 E(IMPR)=224.084 E(VDW )=795.462 E(ELEC)=-18937.041 | | E(HARM)=0.000 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=61.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1703.540 E(kin)=8875.058 temperature=500.659 | | Etotal =-10578.598 grad(E)=35.112 E(BOND)=2817.022 E(ANGL)=2449.348 | | E(DIHE)=1968.382 E(IMPR)=221.336 E(VDW )=732.268 E(ELEC)=-18858.016 | | E(HARM)=0.000 E(CDIH)=22.352 E(NCS )=0.000 E(NOE )=68.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.368 E(kin)=37.894 temperature=2.138 | | Etotal =43.631 grad(E)=0.153 E(BOND)=65.188 E(ANGL)=47.525 | | E(DIHE)=21.103 E(IMPR)=13.643 E(VDW )=39.279 E(ELEC)=68.206 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1157.165 E(kin)=8903.846 temperature=502.283 | | Etotal =-10061.011 grad(E)=35.558 E(BOND)=2875.428 E(ANGL)=2401.587 | | E(DIHE)=2104.993 E(IMPR)=190.356 E(VDW )=720.147 E(ELEC)=-18444.171 | | E(HARM)=0.000 E(CDIH)=22.205 E(NCS )=0.000 E(NOE )=68.443 | | 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 250 steps ----------------------- | E(kin)+E(total)=532.722 E(kin)=72.791 temperature=4.106 | | Etotal =519.381 grad(E)=0.552 E(BOND)=100.833 E(ANGL)=72.426 | | E(DIHE)=184.302 E(IMPR)=23.160 E(VDW )=78.757 E(ELEC)=323.842 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=14.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1978.000 E(kin)=8866.226 temperature=500.161 | | Etotal =-10844.225 grad(E)=34.575 E(BOND)=2802.704 E(ANGL)=2372.192 | | E(DIHE)=1970.731 E(IMPR)=217.162 E(VDW )=782.015 E(ELEC)=-19097.628 | | E(HARM)=0.000 E(CDIH)=25.210 E(NCS )=0.000 E(NOE )=83.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1874.405 E(kin)=8888.991 temperature=501.445 | | Etotal =-10763.395 grad(E)=34.944 E(BOND)=2785.054 E(ANGL)=2411.171 | | E(DIHE)=1991.620 E(IMPR)=222.518 E(VDW )=765.831 E(ELEC)=-19023.130 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=66.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.995 E(kin)=38.762 temperature=2.187 | | Etotal =84.267 grad(E)=0.269 E(BOND)=64.800 E(ANGL)=34.065 | | E(DIHE)=15.150 E(IMPR)=9.522 E(VDW )=18.358 E(ELEC)=70.773 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=7.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1276.705 E(kin)=8901.371 temperature=502.144 | | Etotal =-10178.075 grad(E)=35.456 E(BOND)=2860.366 E(ANGL)=2403.185 | | E(DIHE)=2086.098 E(IMPR)=195.716 E(VDW )=727.761 E(ELEC)=-18540.664 | | E(HARM)=0.000 E(CDIH)=21.344 E(NCS )=0.000 E(NOE )=68.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=555.886 E(kin)=68.531 temperature=3.866 | | Etotal =542.679 grad(E)=0.565 E(BOND)=101.524 E(ANGL)=67.657 | | E(DIHE)=173.579 E(IMPR)=24.612 E(VDW )=74.263 E(ELEC)=367.130 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=13.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2121.210 E(kin)=8873.466 temperature=500.570 | | Etotal =-10994.676 grad(E)=34.857 E(BOND)=2843.062 E(ANGL)=2378.357 | | E(DIHE)=1985.222 E(IMPR)=217.937 E(VDW )=620.012 E(ELEC)=-19134.285 | | E(HARM)=0.000 E(CDIH)=20.085 E(NCS )=0.000 E(NOE )=74.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2006.982 E(kin)=8883.139 temperature=501.115 | | Etotal =-10890.121 grad(E)=34.816 E(BOND)=2770.460 E(ANGL)=2431.571 | | E(DIHE)=1986.268 E(IMPR)=218.722 E(VDW )=710.798 E(ELEC)=-19105.101 | | E(HARM)=0.000 E(CDIH)=23.705 E(NCS )=0.000 E(NOE )=73.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.879 E(kin)=37.326 temperature=2.106 | | Etotal =68.656 grad(E)=0.223 E(BOND)=60.967 E(ANGL)=39.376 | | E(DIHE)=4.993 E(IMPR)=7.252 E(VDW )=37.867 E(ELEC)=57.030 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=9.642 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1381.030 E(kin)=8898.766 temperature=501.997 | | Etotal =-10279.796 grad(E)=35.364 E(BOND)=2847.522 E(ANGL)=2407.240 | | E(DIHE)=2071.836 E(IMPR)=199.003 E(VDW )=725.337 E(ELEC)=-18621.298 | | E(HARM)=0.000 E(CDIH)=21.681 E(NCS )=0.000 E(NOE )=68.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=574.842 E(kin)=65.310 temperature=3.684 | | Etotal =561.414 grad(E)=0.575 E(BOND)=101.761 E(ANGL)=65.143 | | E(DIHE)=164.467 E(IMPR)=24.322 E(VDW )=70.478 E(ELEC)=393.707 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=12.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2280.629 E(kin)=8942.402 temperature=504.458 | | Etotal =-11223.031 grad(E)=34.305 E(BOND)=2784.804 E(ANGL)=2352.195 | | E(DIHE)=1941.221 E(IMPR)=207.430 E(VDW )=751.385 E(ELEC)=-19343.303 | | E(HARM)=0.000 E(CDIH)=18.216 E(NCS )=0.000 E(NOE )=65.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.476 E(kin)=8883.197 temperature=501.119 | | Etotal =-11040.673 grad(E)=34.725 E(BOND)=2748.103 E(ANGL)=2393.375 | | E(DIHE)=1973.220 E(IMPR)=203.199 E(VDW )=686.664 E(ELEC)=-19131.927 | | E(HARM)=0.000 E(CDIH)=21.374 E(NCS )=0.000 E(NOE )=65.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.145 E(kin)=47.522 temperature=2.681 | | Etotal =73.313 grad(E)=0.217 E(BOND)=51.837 E(ANGL)=48.079 | | E(DIHE)=16.849 E(IMPR)=6.168 E(VDW )=55.353 E(ELEC)=85.807 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=9.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1478.086 E(kin)=8896.820 temperature=501.887 | | Etotal =-10374.906 grad(E)=35.284 E(BOND)=2835.095 E(ANGL)=2405.507 | | E(DIHE)=2059.509 E(IMPR)=199.527 E(VDW )=720.503 E(ELEC)=-18685.127 | | E(HARM)=0.000 E(CDIH)=21.643 E(NCS )=0.000 E(NOE )=68.436 | | 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 400 steps ----------------------- | E(kin)+E(total)=596.044 E(kin)=63.569 temperature=3.586 | | Etotal =582.906 grad(E)=0.583 E(BOND)=102.362 E(ANGL)=63.428 | | E(DIHE)=157.376 E(IMPR)=22.897 E(VDW )=69.949 E(ELEC)=406.286 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=12.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2362.086 E(kin)=8766.581 temperature=494.540 | | Etotal =-11128.666 grad(E)=34.397 E(BOND)=2813.032 E(ANGL)=2408.401 | | E(DIHE)=1930.740 E(IMPR)=212.074 E(VDW )=696.553 E(ELEC)=-19272.210 | | E(HARM)=0.000 E(CDIH)=21.280 E(NCS )=0.000 E(NOE )=61.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2376.020 E(kin)=8868.675 temperature=500.299 | | Etotal =-11244.695 grad(E)=34.578 E(BOND)=2744.443 E(ANGL)=2360.488 | | E(DIHE)=1931.593 E(IMPR)=198.117 E(VDW )=771.514 E(ELEC)=-19340.301 | | E(HARM)=0.000 E(CDIH)=24.245 E(NCS )=0.000 E(NOE )=65.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.066 E(kin)=48.413 temperature=2.731 | | Etotal =54.221 grad(E)=0.226 E(BOND)=59.692 E(ANGL)=30.648 | | E(DIHE)=10.974 E(IMPR)=8.393 E(VDW )=31.998 E(ELEC)=58.780 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1577.856 E(kin)=8893.693 temperature=501.711 | | Etotal =-10471.549 grad(E)=35.206 E(BOND)=2825.022 E(ANGL)=2400.505 | | E(DIHE)=2045.296 E(IMPR)=199.371 E(VDW )=726.171 E(ELEC)=-18757.924 | | E(HARM)=0.000 E(CDIH)=21.932 E(NCS )=0.000 E(NOE )=68.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=628.979 E(kin)=62.695 temperature=3.537 | | Etotal =614.062 grad(E)=0.597 E(BOND)=102.573 E(ANGL)=62.295 | | E(DIHE)=153.769 E(IMPR)=21.773 E(VDW )=68.702 E(ELEC)=435.324 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=11.977 | | 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 637308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2279.974 E(kin)=8916.479 temperature=502.996 | | Etotal =-11196.453 grad(E)=34.625 E(BOND)=2779.182 E(ANGL)=2451.472 | | E(DIHE)=1882.924 E(IMPR)=195.956 E(VDW )=566.067 E(ELEC)=-19163.464 | | E(HARM)=0.000 E(CDIH)=25.751 E(NCS )=0.000 E(NOE )=65.658 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2252.245 E(kin)=8858.488 temperature=499.725 | | Etotal =-11110.733 grad(E)=34.697 E(BOND)=2747.406 E(ANGL)=2437.430 | | E(DIHE)=1916.871 E(IMPR)=200.871 E(VDW )=640.061 E(ELEC)=-19143.395 | | E(HARM)=0.000 E(CDIH)=22.816 E(NCS )=0.000 E(NOE )=67.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.802 E(kin)=49.003 temperature=2.764 | | Etotal =55.716 grad(E)=0.202 E(BOND)=57.138 E(ANGL)=33.447 | | E(DIHE)=17.271 E(IMPR)=3.341 E(VDW )=64.540 E(ELEC)=75.818 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=5.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1645.295 E(kin)=8890.172 temperature=501.512 | | Etotal =-10535.467 grad(E)=35.155 E(BOND)=2817.261 E(ANGL)=2404.197 | | E(DIHE)=2032.454 E(IMPR)=199.521 E(VDW )=717.560 E(ELEC)=-18796.471 | | E(HARM)=0.000 E(CDIH)=22.020 E(NCS )=0.000 E(NOE )=67.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=630.206 E(kin)=62.364 temperature=3.518 | | Etotal =613.552 grad(E)=0.590 E(BOND)=101.675 E(ANGL)=61.051 | | E(DIHE)=150.979 E(IMPR)=20.688 E(VDW )=73.019 E(ELEC)=429.539 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=11.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2410.914 E(kin)=8958.011 temperature=505.339 | | Etotal =-11368.925 grad(E)=34.654 E(BOND)=2808.012 E(ANGL)=2323.927 | | E(DIHE)=1881.835 E(IMPR)=208.843 E(VDW )=592.427 E(ELEC)=-19274.809 | | E(HARM)=0.000 E(CDIH)=36.807 E(NCS )=0.000 E(NOE )=54.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2407.734 E(kin)=8881.241 temperature=501.008 | | Etotal =-11288.976 grad(E)=34.571 E(BOND)=2735.888 E(ANGL)=2347.980 | | E(DIHE)=1890.031 E(IMPR)=204.651 E(VDW )=582.888 E(ELEC)=-19137.720 | | E(HARM)=0.000 E(CDIH)=26.308 E(NCS )=0.000 E(NOE )=60.998 | | 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)=50.101 E(kin)=58.165 temperature=3.281 | | Etotal =58.009 grad(E)=0.148 E(BOND)=56.694 E(ANGL)=51.392 | | E(DIHE)=4.308 E(IMPR)=6.341 E(VDW )=28.090 E(ELEC)=67.970 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=7.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1714.608 E(kin)=8889.360 temperature=501.466 | | Etotal =-10603.968 grad(E)=35.102 E(BOND)=2809.863 E(ANGL)=2399.087 | | E(DIHE)=2019.506 E(IMPR)=199.987 E(VDW )=705.317 E(ELEC)=-18827.494 | | E(HARM)=0.000 E(CDIH)=22.410 E(NCS )=0.000 E(NOE )=67.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=639.785 E(kin)=62.047 temperature=3.500 | | Etotal =624.062 grad(E)=0.589 E(BOND)=101.180 E(ANGL)=62.367 | | E(DIHE)=149.668 E(IMPR)=19.872 E(VDW )=80.111 E(ELEC)=421.633 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=11.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2580.218 E(kin)=8849.230 temperature=499.202 | | Etotal =-11429.447 grad(E)=34.551 E(BOND)=2788.300 E(ANGL)=2367.699 | | E(DIHE)=1914.816 E(IMPR)=207.462 E(VDW )=580.087 E(ELEC)=-19373.424 | | E(HARM)=0.000 E(CDIH)=19.522 E(NCS )=0.000 E(NOE )=66.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.190 E(kin)=8881.459 temperature=501.020 | | Etotal =-11396.649 grad(E)=34.450 E(BOND)=2723.483 E(ANGL)=2391.046 | | E(DIHE)=1903.134 E(IMPR)=203.900 E(VDW )=611.089 E(ELEC)=-19313.301 | | E(HARM)=0.000 E(CDIH)=21.436 E(NCS )=0.000 E(NOE )=62.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.233 E(kin)=52.977 temperature=2.989 | | Etotal =56.182 grad(E)=0.175 E(BOND)=52.889 E(ANGL)=40.000 | | E(DIHE)=10.576 E(IMPR)=5.043 E(VDW )=21.400 E(ELEC)=74.311 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=7.565 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1781.323 E(kin)=8888.702 temperature=501.429 | | Etotal =-10670.025 grad(E)=35.048 E(BOND)=2802.665 E(ANGL)=2398.416 | | E(DIHE)=2009.809 E(IMPR)=200.313 E(VDW )=697.465 E(ELEC)=-18867.978 | | E(HARM)=0.000 E(CDIH)=22.329 E(NCS )=0.000 E(NOE )=66.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=651.366 E(kin)=61.381 temperature=3.463 | | Etotal =636.600 grad(E)=0.594 E(BOND)=100.933 E(ANGL)=60.859 | | E(DIHE)=146.893 E(IMPR)=19.112 E(VDW )=81.236 E(ELEC)=425.968 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=11.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2519.315 E(kin)=8860.479 temperature=499.837 | | Etotal =-11379.794 grad(E)=34.468 E(BOND)=2715.122 E(ANGL)=2362.230 | | E(DIHE)=1892.782 E(IMPR)=201.132 E(VDW )=602.925 E(ELEC)=-19245.918 | | E(HARM)=0.000 E(CDIH)=20.876 E(NCS )=0.000 E(NOE )=71.058 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2552.782 E(kin)=8855.459 temperature=499.554 | | Etotal =-11408.240 grad(E)=34.447 E(BOND)=2722.039 E(ANGL)=2380.950 | | E(DIHE)=1902.099 E(IMPR)=202.668 E(VDW )=597.048 E(ELEC)=-19310.385 | | E(HARM)=0.000 E(CDIH)=21.310 E(NCS )=0.000 E(NOE )=76.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.677 E(kin)=45.492 temperature=2.566 | | Etotal =48.657 grad(E)=0.233 E(BOND)=57.541 E(ANGL)=29.135 | | E(DIHE)=12.665 E(IMPR)=5.837 E(VDW )=11.829 E(ELEC)=33.755 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=6.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1840.666 E(kin)=8886.145 temperature=501.285 | | Etotal =-10726.811 grad(E)=35.001 E(BOND)=2796.463 E(ANGL)=2397.073 | | E(DIHE)=2001.523 E(IMPR)=200.494 E(VDW )=689.740 E(ELEC)=-18902.009 | | E(HARM)=0.000 E(CDIH)=22.251 E(NCS )=0.000 E(NOE )=67.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=658.741 E(kin)=60.955 temperature=3.439 | | Etotal =642.623 grad(E)=0.596 E(BOND)=100.598 E(ANGL)=59.210 | | E(DIHE)=144.062 E(IMPR)=18.444 E(VDW )=82.574 E(ELEC)=426.001 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=11.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2475.758 E(kin)=8841.924 temperature=498.790 | | Etotal =-11317.682 grad(E)=34.836 E(BOND)=2721.058 E(ANGL)=2389.716 | | E(DIHE)=1889.148 E(IMPR)=214.878 E(VDW )=503.092 E(ELEC)=-19136.082 | | E(HARM)=0.000 E(CDIH)=27.342 E(NCS )=0.000 E(NOE )=73.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2453.584 E(kin)=8858.448 temperature=499.722 | | Etotal =-11312.031 grad(E)=34.567 E(BOND)=2721.505 E(ANGL)=2372.637 | | E(DIHE)=1881.051 E(IMPR)=204.882 E(VDW )=538.354 E(ELEC)=-19119.514 | | E(HARM)=0.000 E(CDIH)=21.852 E(NCS )=0.000 E(NOE )=67.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.400 E(kin)=42.950 temperature=2.423 | | Etotal =53.754 grad(E)=0.142 E(BOND)=55.912 E(ANGL)=24.618 | | E(DIHE)=17.504 E(IMPR)=5.437 E(VDW )=41.267 E(ELEC)=62.781 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=5.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1884.446 E(kin)=8884.166 temperature=501.173 | | Etotal =-10768.612 grad(E)=34.970 E(BOND)=2791.109 E(ANGL)=2395.327 | | E(DIHE)=1992.918 E(IMPR)=200.808 E(VDW )=678.927 E(ELEC)=-18917.545 | | E(HARM)=0.000 E(CDIH)=22.222 E(NCS )=0.000 E(NOE )=67.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=654.214 E(kin)=60.272 temperature=3.400 | | Etotal =637.486 grad(E)=0.587 E(BOND)=99.965 E(ANGL)=57.778 | | E(DIHE)=142.323 E(IMPR)=17.868 E(VDW )=89.292 E(ELEC)=414.648 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=10.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2612.847 E(kin)=8929.453 temperature=503.728 | | Etotal =-11542.300 grad(E)=34.316 E(BOND)=2625.150 E(ANGL)=2368.273 | | E(DIHE)=1894.038 E(IMPR)=224.003 E(VDW )=622.460 E(ELEC)=-19378.058 | | E(HARM)=0.000 E(CDIH)=24.023 E(NCS )=0.000 E(NOE )=77.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.174 E(kin)=8881.974 temperature=501.050 | | Etotal =-11403.148 grad(E)=34.507 E(BOND)=2711.009 E(ANGL)=2396.654 | | E(DIHE)=1876.116 E(IMPR)=212.243 E(VDW )=554.005 E(ELEC)=-19246.666 | | E(HARM)=0.000 E(CDIH)=22.225 E(NCS )=0.000 E(NOE )=71.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.699 E(kin)=41.525 temperature=2.342 | | Etotal =67.946 grad(E)=0.284 E(BOND)=59.402 E(ANGL)=23.620 | | E(DIHE)=10.728 E(IMPR)=6.437 E(VDW )=25.878 E(ELEC)=71.026 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1926.894 E(kin)=8884.020 temperature=501.165 | | Etotal =-10810.915 grad(E)=34.939 E(BOND)=2785.769 E(ANGL)=2395.416 | | E(DIHE)=1985.131 E(IMPR)=201.570 E(VDW )=670.599 E(ELEC)=-18939.486 | | E(HARM)=0.000 E(CDIH)=22.222 E(NCS )=0.000 E(NOE )=67.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=651.775 E(kin)=59.210 temperature=3.340 | | Etotal =636.126 grad(E)=0.583 E(BOND)=99.807 E(ANGL)=56.152 | | E(DIHE)=140.578 E(IMPR)=17.575 E(VDW )=91.963 E(ELEC)=409.325 | | E(HARM)=0.000 E(CDIH)=5.856 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 | ------------------------------------------------------------------------------- NBONDS: found 682769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2601.620 E(kin)=8738.596 temperature=492.961 | | Etotal =-11340.217 grad(E)=34.946 E(BOND)=2771.601 E(ANGL)=2409.027 | | E(DIHE)=1892.254 E(IMPR)=204.642 E(VDW )=576.853 E(ELEC)=-19270.907 | | E(HARM)=0.000 E(CDIH)=15.648 E(NCS )=0.000 E(NOE )=60.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2623.597 E(kin)=8858.162 temperature=499.706 | | Etotal =-11481.759 grad(E)=34.376 E(BOND)=2704.781 E(ANGL)=2403.097 | | E(DIHE)=1889.730 E(IMPR)=212.989 E(VDW )=565.398 E(ELEC)=-19345.984 | | E(HARM)=0.000 E(CDIH)=23.042 E(NCS )=0.000 E(NOE )=65.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.355 E(kin)=41.495 temperature=2.341 | | Etotal =44.976 grad(E)=0.229 E(BOND)=45.311 E(ANGL)=44.098 | | E(DIHE)=7.268 E(IMPR)=11.746 E(VDW )=35.796 E(ELEC)=77.240 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=12.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1970.438 E(kin)=8882.404 temperature=501.074 | | Etotal =-10852.842 grad(E)=34.904 E(BOND)=2780.707 E(ANGL)=2395.896 | | E(DIHE)=1979.169 E(IMPR)=202.284 E(VDW )=664.024 E(ELEC)=-18964.892 | | E(HARM)=0.000 E(CDIH)=22.274 E(NCS )=0.000 E(NOE )=67.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=653.238 E(kin)=58.596 temperature=3.306 | | Etotal =637.072 grad(E)=0.584 E(BOND)=99.254 E(ANGL)=55.507 | | E(DIHE)=138.071 E(IMPR)=17.489 E(VDW )=93.044 E(ELEC)=408.816 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=10.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2716.172 E(kin)=8891.357 temperature=501.579 | | Etotal =-11607.528 grad(E)=34.155 E(BOND)=2654.126 E(ANGL)=2319.732 | | E(DIHE)=1893.901 E(IMPR)=216.355 E(VDW )=519.909 E(ELEC)=-19280.990 | | E(HARM)=0.000 E(CDIH)=19.913 E(NCS )=0.000 E(NOE )=49.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2626.465 E(kin)=8879.556 temperature=500.913 | | Etotal =-11506.021 grad(E)=34.371 E(BOND)=2702.785 E(ANGL)=2375.825 | | E(DIHE)=1876.041 E(IMPR)=209.599 E(VDW )=548.419 E(ELEC)=-19298.591 | | E(HARM)=0.000 E(CDIH)=19.669 E(NCS )=0.000 E(NOE )=60.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.667 E(kin)=40.492 temperature=2.284 | | Etotal =68.756 grad(E)=0.270 E(BOND)=45.818 E(ANGL)=20.891 | | E(DIHE)=10.267 E(IMPR)=6.762 E(VDW )=63.212 E(ELEC)=41.522 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=6.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2009.028 E(kin)=8882.236 temperature=501.064 | | Etotal =-10891.265 grad(E)=34.873 E(BOND)=2776.124 E(ANGL)=2394.715 | | E(DIHE)=1973.102 E(IMPR)=202.714 E(VDW )=657.224 E(ELEC)=-18984.522 | | E(HARM)=0.000 E(CDIH)=22.120 E(NCS )=0.000 E(NOE )=67.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=652.373 E(kin)=57.693 temperature=3.255 | | Etotal =637.091 grad(E)=0.584 E(BOND)=98.649 E(ANGL)=54.293 | | E(DIHE)=136.151 E(IMPR)=17.132 E(VDW )=95.514 E(ELEC)=404.432 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=10.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2741.305 E(kin)=8832.894 temperature=498.281 | | Etotal =-11574.199 grad(E)=34.055 E(BOND)=2629.603 E(ANGL)=2437.994 | | E(DIHE)=1880.450 E(IMPR)=202.078 E(VDW )=465.952 E(ELEC)=-19293.434 | | E(HARM)=0.000 E(CDIH)=15.052 E(NCS )=0.000 E(NOE )=88.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2725.079 E(kin)=8864.238 temperature=500.049 | | Etotal =-11589.317 grad(E)=34.308 E(BOND)=2700.585 E(ANGL)=2368.254 | | E(DIHE)=1888.189 E(IMPR)=207.610 E(VDW )=524.029 E(ELEC)=-19363.500 | | E(HARM)=0.000 E(CDIH)=21.300 E(NCS )=0.000 E(NOE )=64.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.684 E(kin)=51.567 temperature=2.909 | | Etotal =51.067 grad(E)=0.173 E(BOND)=58.247 E(ANGL)=32.351 | | E(DIHE)=5.052 E(IMPR)=5.837 E(VDW )=39.857 E(ELEC)=47.663 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=10.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2048.809 E(kin)=8881.237 temperature=501.008 | | Etotal =-10930.045 grad(E)=34.841 E(BOND)=2771.927 E(ANGL)=2393.245 | | E(DIHE)=1968.385 E(IMPR)=202.986 E(VDW )=649.824 E(ELEC)=-19005.576 | | E(HARM)=0.000 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=67.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=654.887 E(kin)=57.517 temperature=3.245 | | Etotal =639.569 grad(E)=0.583 E(BOND)=98.381 E(ANGL)=53.655 | | E(DIHE)=133.742 E(IMPR)=16.744 E(VDW )=98.159 E(ELEC)=402.667 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=10.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2665.646 E(kin)=8905.572 temperature=502.381 | | Etotal =-11571.218 grad(E)=34.516 E(BOND)=2631.408 E(ANGL)=2384.002 | | E(DIHE)=1892.101 E(IMPR)=196.466 E(VDW )=462.332 E(ELEC)=-19218.182 | | E(HARM)=0.000 E(CDIH)=9.556 E(NCS )=0.000 E(NOE )=71.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.525 E(kin)=8857.737 temperature=499.682 | | Etotal =-11545.262 grad(E)=34.362 E(BOND)=2703.230 E(ANGL)=2398.586 | | E(DIHE)=1882.765 E(IMPR)=204.857 E(VDW )=442.671 E(ELEC)=-19272.598 | | E(HARM)=0.000 E(CDIH)=17.502 E(NCS )=0.000 E(NOE )=77.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.731 E(kin)=54.412 temperature=3.069 | | Etotal =56.650 grad(E)=0.329 E(BOND)=54.112 E(ANGL)=42.147 | | E(DIHE)=7.501 E(IMPR)=3.632 E(VDW )=27.850 E(ELEC)=45.369 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=8.809 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2082.425 E(kin)=8880.000 temperature=500.938 | | Etotal =-10962.425 grad(E)=34.816 E(BOND)=2768.311 E(ANGL)=2393.526 | | E(DIHE)=1963.879 E(IMPR)=203.085 E(VDW )=638.921 E(ELEC)=-19019.630 | | E(HARM)=0.000 E(CDIH)=21.834 E(NCS )=0.000 E(NOE )=67.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=653.206 E(kin)=57.598 temperature=3.249 | | Etotal =637.621 grad(E)=0.583 E(BOND)=97.769 E(ANGL)=53.125 | | E(DIHE)=131.583 E(IMPR)=16.324 E(VDW )=106.342 E(ELEC)=396.573 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=10.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2802.868 E(kin)=8833.725 temperature=498.328 | | Etotal =-11636.593 grad(E)=34.691 E(BOND)=2658.090 E(ANGL)=2384.653 | | E(DIHE)=1855.527 E(IMPR)=198.079 E(VDW )=548.203 E(ELEC)=-19352.565 | | E(HARM)=0.000 E(CDIH)=22.114 E(NCS )=0.000 E(NOE )=49.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2755.486 E(kin)=8880.159 temperature=500.947 | | Etotal =-11635.645 grad(E)=34.355 E(BOND)=2704.576 E(ANGL)=2368.641 | | E(DIHE)=1882.009 E(IMPR)=202.288 E(VDW )=493.910 E(ELEC)=-19370.716 | | E(HARM)=0.000 E(CDIH)=18.928 E(NCS )=0.000 E(NOE )=64.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.852 E(kin)=38.319 temperature=2.162 | | Etotal =49.829 grad(E)=0.182 E(BOND)=49.960 E(ANGL)=30.401 | | E(DIHE)=18.623 E(IMPR)=7.476 E(VDW )=24.582 E(ELEC)=56.031 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2116.078 E(kin)=8880.008 temperature=500.939 | | Etotal =-10996.086 grad(E)=34.793 E(BOND)=2765.125 E(ANGL)=2392.282 | | E(DIHE)=1959.785 E(IMPR)=203.045 E(VDW )=631.671 E(ELEC)=-19037.184 | | E(HARM)=0.000 E(CDIH)=21.689 E(NCS )=0.000 E(NOE )=67.502 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=653.411 E(kin)=56.789 temperature=3.204 | | Etotal =638.658 grad(E)=0.578 E(BOND)=96.946 E(ANGL)=52.505 | | E(DIHE)=129.554 E(IMPR)=15.999 E(VDW )=108.500 E(ELEC)=394.232 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=10.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2703.135 E(kin)=8915.036 temperature=502.915 | | Etotal =-11618.172 grad(E)=34.159 E(BOND)=2635.820 E(ANGL)=2398.501 | | E(DIHE)=1881.318 E(IMPR)=204.235 E(VDW )=433.620 E(ELEC)=-19241.550 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=56.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2778.001 E(kin)=8851.290 temperature=499.319 | | Etotal =-11629.291 grad(E)=34.302 E(BOND)=2697.580 E(ANGL)=2371.286 | | E(DIHE)=1878.508 E(IMPR)=202.046 E(VDW )=446.123 E(ELEC)=-19298.571 | | E(HARM)=0.000 E(CDIH)=17.706 E(NCS )=0.000 E(NOE )=56.030 | | 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)=52.018 E(kin)=56.748 temperature=3.201 | | Etotal =76.646 grad(E)=0.293 E(BOND)=47.968 E(ANGL)=37.271 | | E(DIHE)=8.841 E(IMPR)=4.677 E(VDW )=41.565 E(ELEC)=83.717 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=7.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2147.598 E(kin)=8878.640 temperature=500.861 | | Etotal =-11026.239 grad(E)=34.770 E(BOND)=2761.908 E(ANGL)=2391.282 | | E(DIHE)=1955.915 E(IMPR)=202.997 E(VDW )=622.835 E(ELEC)=-19049.631 | | E(HARM)=0.000 E(CDIH)=21.499 E(NCS )=0.000 E(NOE )=66.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=653.157 E(kin)=57.116 temperature=3.222 | | Etotal =637.907 grad(E)=0.577 E(BOND)=96.268 E(ANGL)=52.073 | | E(DIHE)=127.625 E(IMPR)=15.648 E(VDW )=113.381 E(ELEC)=389.166 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=10.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2783.521 E(kin)=8794.604 temperature=496.121 | | Etotal =-11578.125 grad(E)=34.494 E(BOND)=2684.378 E(ANGL)=2450.810 | | E(DIHE)=1851.498 E(IMPR)=194.697 E(VDW )=498.818 E(ELEC)=-19347.684 | | E(HARM)=0.000 E(CDIH)=17.780 E(NCS )=0.000 E(NOE )=71.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2727.979 E(kin)=8871.340 temperature=500.450 | | Etotal =-11599.320 grad(E)=34.400 E(BOND)=2706.291 E(ANGL)=2375.259 | | E(DIHE)=1876.062 E(IMPR)=198.189 E(VDW )=490.654 E(ELEC)=-19331.885 | | E(HARM)=0.000 E(CDIH)=19.301 E(NCS )=0.000 E(NOE )=66.811 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.362 E(kin)=47.472 temperature=2.678 | | Etotal =53.937 grad(E)=0.212 E(BOND)=41.476 E(ANGL)=50.685 | | E(DIHE)=8.229 E(IMPR)=3.717 E(VDW )=17.033 E(ELEC)=32.830 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=8.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2173.979 E(kin)=8878.308 temperature=500.843 | | Etotal =-11052.288 grad(E)=34.753 E(BOND)=2759.380 E(ANGL)=2390.554 | | E(DIHE)=1952.285 E(IMPR)=202.779 E(VDW )=616.827 E(ELEC)=-19062.461 | | E(HARM)=0.000 E(CDIH)=21.399 E(NCS )=0.000 E(NOE )=66.949 | | 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 1100 steps ----------------------- | E(kin)+E(total)=649.519 E(kin)=56.733 temperature=3.200 | | Etotal =634.673 grad(E)=0.571 E(BOND)=95.177 E(ANGL)=52.118 | | E(DIHE)=125.808 E(IMPR)=15.342 E(VDW )=114.202 E(ELEC)=384.801 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=10.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2710.376 E(kin)=8834.203 temperature=498.355 | | Etotal =-11544.578 grad(E)=34.743 E(BOND)=2691.812 E(ANGL)=2379.082 | | E(DIHE)=1877.090 E(IMPR)=184.141 E(VDW )=352.131 E(ELEC)=-19121.957 | | E(HARM)=0.000 E(CDIH)=23.713 E(NCS )=0.000 E(NOE )=69.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2746.892 E(kin)=8855.259 temperature=499.543 | | Etotal =-11602.151 grad(E)=34.452 E(BOND)=2711.087 E(ANGL)=2372.764 | | E(DIHE)=1869.078 E(IMPR)=194.698 E(VDW )=386.859 E(ELEC)=-19223.863 | | E(HARM)=0.000 E(CDIH)=21.893 E(NCS )=0.000 E(NOE )=65.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.643 E(kin)=48.780 temperature=2.752 | | Etotal =55.841 grad(E)=0.196 E(BOND)=46.726 E(ANGL)=34.644 | | E(DIHE)=10.545 E(IMPR)=6.098 E(VDW )=34.831 E(ELEC)=83.347 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=9.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2198.889 E(kin)=8877.306 temperature=500.786 | | Etotal =-11076.195 grad(E)=34.740 E(BOND)=2757.280 E(ANGL)=2389.781 | | E(DIHE)=1948.667 E(IMPR)=202.427 E(VDW )=606.828 E(ELEC)=-19069.478 | | E(HARM)=0.000 E(CDIH)=21.421 E(NCS )=0.000 E(NOE )=66.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=645.935 E(kin)=56.606 temperature=3.193 | | Etotal =630.877 grad(E)=0.563 E(BOND)=94.110 E(ANGL)=51.609 | | E(DIHE)=124.226 E(IMPR)=15.148 E(VDW )=121.356 E(ELEC)=378.179 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=10.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2731.146 E(kin)=8803.147 temperature=496.603 | | Etotal =-11534.292 grad(E)=34.736 E(BOND)=2753.834 E(ANGL)=2389.809 | | E(DIHE)=1874.547 E(IMPR)=192.196 E(VDW )=333.985 E(ELEC)=-19152.777 | | E(HARM)=0.000 E(CDIH)=24.972 E(NCS )=0.000 E(NOE )=49.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2714.686 E(kin)=8865.754 temperature=500.135 | | Etotal =-11580.440 grad(E)=34.458 E(BOND)=2713.585 E(ANGL)=2360.474 | | E(DIHE)=1868.778 E(IMPR)=189.687 E(VDW )=345.209 E(ELEC)=-19136.628 | | E(HARM)=0.000 E(CDIH)=19.914 E(NCS )=0.000 E(NOE )=58.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.340 E(kin)=37.444 temperature=2.112 | | Etotal =37.002 grad(E)=0.160 E(BOND)=58.124 E(ANGL)=43.477 | | E(DIHE)=5.864 E(IMPR)=6.906 E(VDW )=22.089 E(ELEC)=35.314 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=9.678 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2220.380 E(kin)=8876.825 temperature=500.759 | | Etotal =-11097.205 grad(E)=34.728 E(BOND)=2755.460 E(ANGL)=2388.559 | | E(DIHE)=1945.339 E(IMPR)=201.897 E(VDW )=595.927 E(ELEC)=-19072.276 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=66.532 | | 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 1200 steps ----------------------- | E(kin)+E(total)=640.682 E(kin)=55.987 temperature=3.158 | | Etotal =625.806 grad(E)=0.555 E(BOND)=93.299 E(ANGL)=51.630 | | E(DIHE)=122.660 E(IMPR)=15.112 E(VDW )=129.873 E(ELEC)=370.530 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=10.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2705.487 E(kin)=8873.746 temperature=500.585 | | Etotal =-11579.233 grad(E)=34.503 E(BOND)=2730.990 E(ANGL)=2330.928 | | E(DIHE)=1856.656 E(IMPR)=196.838 E(VDW )=418.432 E(ELEC)=-19196.438 | | E(HARM)=0.000 E(CDIH)=15.219 E(NCS )=0.000 E(NOE )=68.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2726.710 E(kin)=8861.177 temperature=499.876 | | Etotal =-11587.887 grad(E)=34.446 E(BOND)=2710.002 E(ANGL)=2354.831 | | E(DIHE)=1859.036 E(IMPR)=191.900 E(VDW )=344.519 E(ELEC)=-19131.864 | | E(HARM)=0.000 E(CDIH)=22.979 E(NCS )=0.000 E(NOE )=60.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.238 E(kin)=56.536 temperature=3.189 | | Etotal =68.736 grad(E)=0.131 E(BOND)=52.762 E(ANGL)=43.718 | | E(DIHE)=10.115 E(IMPR)=4.904 E(VDW )=27.143 E(ELEC)=41.960 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=10.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2240.633 E(kin)=8876.199 temperature=500.724 | | Etotal =-11116.832 grad(E)=34.717 E(BOND)=2753.641 E(ANGL)=2387.210 | | E(DIHE)=1941.887 E(IMPR)=201.497 E(VDW )=585.871 E(ELEC)=-19074.660 | | E(HARM)=0.000 E(CDIH)=21.423 E(NCS )=0.000 E(NOE )=66.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=635.604 E(kin)=56.093 temperature=3.164 | | Etotal =620.807 grad(E)=0.548 E(BOND)=92.451 E(ANGL)=51.760 | | E(DIHE)=121.383 E(IMPR)=14.968 E(VDW )=136.561 E(ELEC)=363.328 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=10.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2692.235 E(kin)=8843.952 temperature=498.905 | | Etotal =-11536.187 grad(E)=34.923 E(BOND)=2836.953 E(ANGL)=2365.301 | | E(DIHE)=1856.454 E(IMPR)=209.202 E(VDW )=393.679 E(ELEC)=-19272.387 | | E(HARM)=0.000 E(CDIH)=22.197 E(NCS )=0.000 E(NOE )=52.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.433 E(kin)=8862.252 temperature=499.937 | | Etotal =-11575.685 grad(E)=34.555 E(BOND)=2711.835 E(ANGL)=2348.424 | | E(DIHE)=1860.982 E(IMPR)=203.770 E(VDW )=417.867 E(ELEC)=-19206.784 | | E(HARM)=0.000 E(CDIH)=23.241 E(NCS )=0.000 E(NOE )=64.980 | | 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)=28.323 E(kin)=48.473 temperature=2.734 | | Etotal =52.880 grad(E)=0.199 E(BOND)=55.315 E(ANGL)=35.713 | | E(DIHE)=15.827 E(IMPR)=6.087 E(VDW )=27.503 E(ELEC)=43.912 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=6.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2258.818 E(kin)=8875.663 temperature=500.694 | | Etotal =-11134.481 grad(E)=34.711 E(BOND)=2752.034 E(ANGL)=2385.718 | | E(DIHE)=1938.775 E(IMPR)=201.584 E(VDW )=579.409 E(ELEC)=-19079.742 | | E(HARM)=0.000 E(CDIH)=21.493 E(NCS )=0.000 E(NOE )=66.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=629.883 E(kin)=55.883 temperature=3.152 | | Etotal =615.201 grad(E)=0.539 E(BOND)=91.656 E(ANGL)=51.776 | | E(DIHE)=120.078 E(IMPR)=14.732 E(VDW )=137.857 E(ELEC)=357.281 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=10.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2791.457 E(kin)=8814.492 temperature=497.243 | | Etotal =-11605.949 grad(E)=34.591 E(BOND)=2738.180 E(ANGL)=2319.785 | | E(DIHE)=1869.484 E(IMPR)=197.404 E(VDW )=445.034 E(ELEC)=-19250.636 | | E(HARM)=0.000 E(CDIH)=16.283 E(NCS )=0.000 E(NOE )=58.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2816.773 E(kin)=8873.932 temperature=500.596 | | Etotal =-11690.704 grad(E)=34.462 E(BOND)=2706.638 E(ANGL)=2338.454 | | E(DIHE)=1845.026 E(IMPR)=200.876 E(VDW )=422.537 E(ELEC)=-19289.570 | | E(HARM)=0.000 E(CDIH)=23.203 E(NCS )=0.000 E(NOE )=62.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.559 E(kin)=53.784 temperature=3.034 | | Etotal =48.662 grad(E)=0.157 E(BOND)=56.238 E(ANGL)=21.314 | | E(DIHE)=9.723 E(IMPR)=4.403 E(VDW )=39.073 E(ELEC)=54.752 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=3.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2279.483 E(kin)=8875.598 temperature=500.690 | | Etotal =-11155.081 grad(E)=34.701 E(BOND)=2750.352 E(ANGL)=2383.968 | | E(DIHE)=1935.303 E(IMPR)=201.558 E(VDW )=573.599 E(ELEC)=-19087.513 | | E(HARM)=0.000 E(CDIH)=21.556 E(NCS )=0.000 E(NOE )=66.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=627.074 E(kin)=55.808 temperature=3.148 | | Etotal =612.843 grad(E)=0.532 E(BOND)=90.996 E(ANGL)=51.749 | | E(DIHE)=119.171 E(IMPR)=14.482 E(VDW )=138.690 E(ELEC)=352.992 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=10.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2705.811 E(kin)=8853.824 temperature=499.462 | | Etotal =-11559.635 grad(E)=34.467 E(BOND)=2773.902 E(ANGL)=2332.593 | | E(DIHE)=1871.962 E(IMPR)=202.054 E(VDW )=290.283 E(ELEC)=-19110.923 | | E(HARM)=0.000 E(CDIH)=32.971 E(NCS )=0.000 E(NOE )=47.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2702.953 E(kin)=8854.125 temperature=499.479 | | Etotal =-11557.078 grad(E)=34.538 E(BOND)=2713.571 E(ANGL)=2360.792 | | E(DIHE)=1877.683 E(IMPR)=201.849 E(VDW )=395.488 E(ELEC)=-19185.346 | | E(HARM)=0.000 E(CDIH)=20.901 E(NCS )=0.000 E(NOE )=57.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.305 E(kin)=54.956 temperature=3.100 | | Etotal =53.987 grad(E)=0.195 E(BOND)=45.152 E(ANGL)=40.598 | | E(DIHE)=8.474 E(IMPR)=4.466 E(VDW )=63.624 E(ELEC)=50.171 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=6.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2294.607 E(kin)=8874.832 temperature=500.647 | | Etotal =-11169.438 grad(E)=34.696 E(BOND)=2749.039 E(ANGL)=2383.140 | | E(DIHE)=1933.245 E(IMPR)=201.568 E(VDW )=567.238 E(ELEC)=-19091.007 | | E(HARM)=0.000 E(CDIH)=21.533 E(NCS )=0.000 E(NOE )=65.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=620.809 E(kin)=55.920 temperature=3.155 | | Etotal =606.492 grad(E)=0.525 E(BOND)=90.022 E(ANGL)=51.572 | | E(DIHE)=117.522 E(IMPR)=14.246 E(VDW )=140.659 E(ELEC)=347.236 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=10.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2714.518 E(kin)=8903.898 temperature=502.286 | | Etotal =-11618.415 grad(E)=34.359 E(BOND)=2749.811 E(ANGL)=2333.485 | | E(DIHE)=1880.493 E(IMPR)=193.404 E(VDW )=515.514 E(ELEC)=-19365.332 | | E(HARM)=0.000 E(CDIH)=16.680 E(NCS )=0.000 E(NOE )=57.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.524 E(kin)=8865.615 temperature=500.127 | | Etotal =-11582.139 grad(E)=34.418 E(BOND)=2696.538 E(ANGL)=2404.377 | | E(DIHE)=1883.910 E(IMPR)=195.906 E(VDW )=364.137 E(ELEC)=-19209.412 | | E(HARM)=0.000 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=61.802 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.710 E(kin)=53.109 temperature=2.996 | | Etotal =58.512 grad(E)=0.327 E(BOND)=47.790 E(ANGL)=40.315 | | E(DIHE)=8.495 E(IMPR)=5.524 E(VDW )=72.912 E(ELEC)=81.384 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=4.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2309.156 E(kin)=8874.514 temperature=500.629 | | Etotal =-11183.669 grad(E)=34.686 E(BOND)=2747.228 E(ANGL)=2383.873 | | E(DIHE)=1931.544 E(IMPR)=201.373 E(VDW )=560.235 E(ELEC)=-19095.090 | | E(HARM)=0.000 E(CDIH)=21.500 E(NCS )=0.000 E(NOE )=65.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=614.873 E(kin)=55.851 temperature=3.151 | | Etotal =600.781 grad(E)=0.522 E(BOND)=89.415 E(ANGL)=51.372 | | E(DIHE)=115.839 E(IMPR)=14.074 E(VDW )=143.734 E(ELEC)=342.214 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=10.487 | | 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 709936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2678.655 E(kin)=8897.070 temperature=501.901 | | Etotal =-11575.726 grad(E)=34.014 E(BOND)=2794.617 E(ANGL)=2354.261 | | E(DIHE)=1864.259 E(IMPR)=184.045 E(VDW )=351.658 E(ELEC)=-19203.215 | | E(HARM)=0.000 E(CDIH)=18.554 E(NCS )=0.000 E(NOE )=60.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2691.507 E(kin)=8858.127 temperature=499.704 | | Etotal =-11549.634 grad(E)=34.431 E(BOND)=2703.983 E(ANGL)=2393.257 | | E(DIHE)=1883.670 E(IMPR)=193.834 E(VDW )=402.972 E(ELEC)=-19210.080 | | E(HARM)=0.000 E(CDIH)=18.732 E(NCS )=0.000 E(NOE )=63.998 | | 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)=31.341 E(kin)=42.234 temperature=2.382 | | Etotal =50.157 grad(E)=0.254 E(BOND)=49.465 E(ANGL)=46.968 | | E(DIHE)=9.009 E(IMPR)=6.922 E(VDW )=48.404 E(ELEC)=57.254 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2321.901 E(kin)=8873.968 temperature=500.598 | | Etotal =-11195.868 grad(E)=34.678 E(BOND)=2745.787 E(ANGL)=2384.185 | | E(DIHE)=1929.948 E(IMPR)=201.122 E(VDW )=554.993 E(ELEC)=-19098.923 | | E(HARM)=0.000 E(CDIH)=21.408 E(NCS )=0.000 E(NOE )=65.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=608.449 E(kin)=55.529 temperature=3.132 | | Etotal =594.396 grad(E)=0.517 E(BOND)=88.715 E(ANGL)=51.259 | | E(DIHE)=114.227 E(IMPR)=13.961 E(VDW )=144.381 E(ELEC)=337.256 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=10.338 | | 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 709777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2737.684 E(kin)=8907.465 temperature=502.488 | | Etotal =-11645.148 grad(E)=34.134 E(BOND)=2689.285 E(ANGL)=2371.497 | | E(DIHE)=1835.508 E(IMPR)=202.848 E(VDW )=380.171 E(ELEC)=-19217.282 | | E(HARM)=0.000 E(CDIH)=28.302 E(NCS )=0.000 E(NOE )=64.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.657 E(kin)=8870.304 temperature=500.391 | | Etotal =-11557.961 grad(E)=34.509 E(BOND)=2717.595 E(ANGL)=2396.054 | | E(DIHE)=1862.043 E(IMPR)=191.662 E(VDW )=383.239 E(ELEC)=-19190.249 | | E(HARM)=0.000 E(CDIH)=19.306 E(NCS )=0.000 E(NOE )=62.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.070 E(kin)=42.159 temperature=2.378 | | Etotal =51.016 grad(E)=0.292 E(BOND)=55.102 E(ANGL)=36.030 | | E(DIHE)=20.940 E(IMPR)=6.809 E(VDW )=23.001 E(ELEC)=45.890 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=10.196 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2333.699 E(kin)=8873.849 temperature=500.591 | | Etotal =-11207.549 grad(E)=34.672 E(BOND)=2744.877 E(ANGL)=2384.568 | | E(DIHE)=1927.757 E(IMPR)=200.817 E(VDW )=549.452 E(ELEC)=-19101.869 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=65.508 | | 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 1550 steps ----------------------- | E(kin)+E(total)=602.048 E(kin)=55.152 temperature=3.111 | | Etotal =588.291 grad(E)=0.512 E(BOND)=87.973 E(ANGL)=50.882 | | E(DIHE)=113.071 E(IMPR)=13.889 E(VDW )=145.298 E(ELEC)=332.267 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=10.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2687.863 E(kin)=8893.250 temperature=501.686 | | Etotal =-11581.113 grad(E)=34.634 E(BOND)=2740.487 E(ANGL)=2368.195 | | E(DIHE)=1834.793 E(IMPR)=193.397 E(VDW )=445.948 E(ELEC)=-19268.677 | | E(HARM)=0.000 E(CDIH)=36.988 E(NCS )=0.000 E(NOE )=67.757 | | 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)=-2665.991 E(kin)=8858.484 temperature=499.724 | | Etotal =-11524.474 grad(E)=34.578 E(BOND)=2719.147 E(ANGL)=2384.344 | | E(DIHE)=1830.405 E(IMPR)=193.450 E(VDW )=446.885 E(ELEC)=-19189.916 | | E(HARM)=0.000 E(CDIH)=24.262 E(NCS )=0.000 E(NOE )=66.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.455 E(kin)=46.949 temperature=2.648 | | Etotal =53.354 grad(E)=0.277 E(BOND)=45.331 E(ANGL)=36.999 | | E(DIHE)=6.112 E(IMPR)=8.992 E(VDW )=27.807 E(ELEC)=29.867 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2344.083 E(kin)=8873.369 temperature=500.564 | | Etotal =-11217.453 grad(E)=34.669 E(BOND)=2744.073 E(ANGL)=2384.561 | | E(DIHE)=1924.715 E(IMPR)=200.586 E(VDW )=546.247 E(ELEC)=-19104.620 | | E(HARM)=0.000 E(CDIH)=21.432 E(NCS )=0.000 E(NOE )=65.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=595.415 E(kin)=54.979 temperature=3.101 | | Etotal =581.722 grad(E)=0.507 E(BOND)=87.073 E(ANGL)=50.506 | | E(DIHE)=112.577 E(IMPR)=13.822 E(VDW )=144.202 E(ELEC)=327.435 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=10.216 | | 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 709253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2561.458 E(kin)=8837.866 temperature=498.561 | | Etotal =-11399.325 grad(E)=34.918 E(BOND)=2732.395 E(ANGL)=2344.521 | | E(DIHE)=1871.654 E(IMPR)=195.469 E(VDW )=241.648 E(ELEC)=-18881.762 | | E(HARM)=0.000 E(CDIH)=18.329 E(NCS )=0.000 E(NOE )=78.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2636.760 E(kin)=8847.213 temperature=499.089 | | Etotal =-11483.972 grad(E)=34.606 E(BOND)=2728.285 E(ANGL)=2368.496 | | E(DIHE)=1854.162 E(IMPR)=189.213 E(VDW )=358.230 E(ELEC)=-19070.817 | | E(HARM)=0.000 E(CDIH)=20.515 E(NCS )=0.000 E(NOE )=67.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.618 E(kin)=38.388 temperature=2.166 | | Etotal =66.503 grad(E)=0.176 E(BOND)=42.516 E(ANGL)=32.471 | | E(DIHE)=7.961 E(IMPR)=3.466 E(VDW )=60.618 E(ELEC)=125.752 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=8.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2352.952 E(kin)=8872.577 temperature=500.519 | | Etotal =-11225.529 grad(E)=34.667 E(BOND)=2743.595 E(ANGL)=2384.074 | | E(DIHE)=1922.577 E(IMPR)=200.242 E(VDW )=540.549 E(ELEC)=-19103.596 | | E(HARM)=0.000 E(CDIH)=21.404 E(NCS )=0.000 E(NOE )=65.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=588.543 E(kin)=54.734 temperature=3.088 | | Etotal =574.776 grad(E)=0.500 E(BOND)=86.105 E(ANGL)=50.131 | | E(DIHE)=111.525 E(IMPR)=13.763 E(VDW )=145.994 E(ELEC)=323.230 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=10.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2641.012 E(kin)=8838.334 temperature=498.588 | | Etotal =-11479.345 grad(E)=34.526 E(BOND)=2673.809 E(ANGL)=2355.809 | | E(DIHE)=1861.113 E(IMPR)=183.991 E(VDW )=257.404 E(ELEC)=-18899.664 | | E(HARM)=0.000 E(CDIH)=24.816 E(NCS )=0.000 E(NOE )=63.376 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.374 E(kin)=8872.671 temperature=500.525 | | Etotal =-11465.046 grad(E)=34.577 E(BOND)=2723.048 E(ANGL)=2342.170 | | E(DIHE)=1863.217 E(IMPR)=191.590 E(VDW )=272.441 E(ELEC)=-18946.020 | | E(HARM)=0.000 E(CDIH)=21.885 E(NCS )=0.000 E(NOE )=66.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.579 E(kin)=38.850 temperature=2.192 | | Etotal =56.900 grad(E)=0.218 E(BOND)=44.624 E(ANGL)=28.670 | | E(DIHE)=8.821 E(IMPR)=6.580 E(VDW )=31.822 E(ELEC)=33.312 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=8.039 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2359.994 E(kin)=8872.579 temperature=500.520 | | Etotal =-11232.574 grad(E)=34.665 E(BOND)=2742.990 E(ANGL)=2382.842 | | E(DIHE)=1920.831 E(IMPR)=199.987 E(VDW )=532.664 E(ELEC)=-19098.961 | | E(HARM)=0.000 E(CDIH)=21.418 E(NCS )=0.000 E(NOE )=65.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=581.279 E(kin)=54.334 temperature=3.065 | | Etotal =567.788 grad(E)=0.494 E(BOND)=85.244 E(ANGL)=50.135 | | E(DIHE)=110.340 E(IMPR)=13.685 E(VDW )=150.894 E(ELEC)=319.603 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=10.126 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2521.999 E(kin)=8835.649 temperature=498.436 | | Etotal =-11357.648 grad(E)=34.883 E(BOND)=2718.901 E(ANGL)=2321.615 | | E(DIHE)=1829.433 E(IMPR)=175.370 E(VDW )=233.958 E(ELEC)=-18709.126 | | E(HARM)=0.000 E(CDIH)=21.350 E(NCS )=0.000 E(NOE )=50.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2579.728 E(kin)=8849.856 temperature=499.238 | | Etotal =-11429.583 grad(E)=34.557 E(BOND)=2721.638 E(ANGL)=2325.036 | | E(DIHE)=1845.200 E(IMPR)=187.139 E(VDW )=272.489 E(ELEC)=-18863.239 | | E(HARM)=0.000 E(CDIH)=19.921 E(NCS )=0.000 E(NOE )=62.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.769 E(kin)=46.670 temperature=2.633 | | Etotal =51.351 grad(E)=0.187 E(BOND)=47.361 E(ANGL)=38.970 | | E(DIHE)=12.635 E(IMPR)=5.873 E(VDW )=19.810 E(ELEC)=61.544 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2366.272 E(kin)=8871.930 temperature=500.483 | | Etotal =-11238.202 grad(E)=34.662 E(BOND)=2742.380 E(ANGL)=2381.190 | | E(DIHE)=1918.670 E(IMPR)=199.620 E(VDW )=525.230 E(ELEC)=-19092.227 | | E(HARM)=0.000 E(CDIH)=21.375 E(NCS )=0.000 E(NOE )=65.557 | | 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 1750 steps ----------------------- | E(kin)+E(total)=574.105 E(kin)=54.262 temperature=3.061 | | Etotal =560.647 grad(E)=0.488 E(BOND)=84.473 E(ANGL)=50.772 | | E(DIHE)=109.500 E(IMPR)=13.692 E(VDW )=154.947 E(ELEC)=317.613 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=10.037 | | 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 708260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2584.782 E(kin)=8982.614 temperature=506.727 | | Etotal =-11567.396 grad(E)=34.171 E(BOND)=2593.423 E(ANGL)=2316.946 | | E(DIHE)=1853.867 E(IMPR)=198.693 E(VDW )=418.281 E(ELEC)=-19041.509 | | E(HARM)=0.000 E(CDIH)=15.766 E(NCS )=0.000 E(NOE )=77.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.172 E(kin)=8873.179 temperature=500.553 | | Etotal =-11404.350 grad(E)=34.552 E(BOND)=2717.011 E(ANGL)=2336.380 | | E(DIHE)=1850.028 E(IMPR)=189.725 E(VDW )=294.877 E(ELEC)=-18882.939 | | E(HARM)=0.000 E(CDIH)=19.584 E(NCS )=0.000 E(NOE )=70.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.487 E(kin)=54.245 temperature=3.060 | | Etotal =62.269 grad(E)=0.242 E(BOND)=61.211 E(ANGL)=26.409 | | E(DIHE)=10.751 E(IMPR)=10.270 E(VDW )=67.020 E(ELEC)=118.978 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=8.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2370.853 E(kin)=8871.965 temperature=500.485 | | Etotal =-11242.818 grad(E)=34.659 E(BOND)=2741.676 E(ANGL)=2379.946 | | E(DIHE)=1916.764 E(IMPR)=199.345 E(VDW )=518.832 E(ELEC)=-19086.413 | | E(HARM)=0.000 E(CDIH)=21.326 E(NCS )=0.000 E(NOE )=65.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=566.739 E(kin)=54.262 temperature=3.061 | | Etotal =553.577 grad(E)=0.484 E(BOND)=84.017 E(ANGL)=50.792 | | E(DIHE)=108.571 E(IMPR)=13.706 E(VDW )=157.796 E(ELEC)=315.677 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=10.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2633.270 E(kin)=8856.385 temperature=499.606 | | Etotal =-11489.655 grad(E)=34.410 E(BOND)=2704.472 E(ANGL)=2392.556 | | E(DIHE)=1865.074 E(IMPR)=186.833 E(VDW )=302.473 E(ELEC)=-19037.826 | | E(HARM)=0.000 E(CDIH)=22.032 E(NCS )=0.000 E(NOE )=74.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.326 E(kin)=8866.447 temperature=500.174 | | Etotal =-11459.773 grad(E)=34.444 E(BOND)=2708.527 E(ANGL)=2361.704 | | E(DIHE)=1856.233 E(IMPR)=198.599 E(VDW )=319.007 E(ELEC)=-18983.794 | | E(HARM)=0.000 E(CDIH)=16.253 E(NCS )=0.000 E(NOE )=63.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.673 E(kin)=45.150 temperature=2.547 | | Etotal =58.954 grad(E)=0.185 E(BOND)=48.988 E(ANGL)=28.604 | | E(DIHE)=12.153 E(IMPR)=4.624 E(VDW )=50.196 E(ELEC)=51.848 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2376.866 E(kin)=8871.816 temperature=500.477 | | Etotal =-11248.681 grad(E)=34.653 E(BOND)=2740.780 E(ANGL)=2379.453 | | E(DIHE)=1915.128 E(IMPR)=199.325 E(VDW )=513.431 E(ELEC)=-19083.640 | | E(HARM)=0.000 E(CDIH)=21.188 E(NCS )=0.000 E(NOE )=65.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=560.231 E(kin)=54.043 temperature=3.049 | | Etotal =547.263 grad(E)=0.479 E(BOND)=83.438 E(ANGL)=50.408 | | E(DIHE)=107.561 E(IMPR)=13.541 E(VDW )=159.200 E(ELEC)=311.943 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=9.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2650.449 E(kin)=8835.472 temperature=498.426 | | Etotal =-11485.921 grad(E)=34.573 E(BOND)=2701.975 E(ANGL)=2430.459 | | E(DIHE)=1844.111 E(IMPR)=193.105 E(VDW )=275.076 E(ELEC)=-19005.810 | | E(HARM)=0.000 E(CDIH)=19.808 E(NCS )=0.000 E(NOE )=55.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.495 E(kin)=8865.959 temperature=500.146 | | Etotal =-11481.454 grad(E)=34.390 E(BOND)=2704.228 E(ANGL)=2376.231 | | E(DIHE)=1849.738 E(IMPR)=191.293 E(VDW )=304.694 E(ELEC)=-18994.794 | | E(HARM)=0.000 E(CDIH)=20.590 E(NCS )=0.000 E(NOE )=66.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.978 E(kin)=55.448 temperature=3.128 | | Etotal =59.809 grad(E)=0.233 E(BOND)=61.311 E(ANGL)=39.150 | | E(DIHE)=10.240 E(IMPR)=9.452 E(VDW )=19.785 E(ELEC)=46.611 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=11.470 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2383.145 E(kin)=8871.662 temperature=500.468 | | Etotal =-11254.807 grad(E)=34.646 E(BOND)=2739.818 E(ANGL)=2379.368 | | E(DIHE)=1913.407 E(IMPR)=199.114 E(VDW )=507.938 E(ELEC)=-19081.301 | | E(HARM)=0.000 E(CDIH)=21.173 E(NCS )=0.000 E(NOE )=65.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=554.149 E(kin)=54.089 temperature=3.051 | | Etotal =541.385 grad(E)=0.476 E(BOND)=83.138 E(ANGL)=50.146 | | E(DIHE)=106.665 E(IMPR)=13.511 E(VDW )=160.637 E(ELEC)=308.232 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=10.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2471.940 E(kin)=8835.598 temperature=498.433 | | Etotal =-11307.539 grad(E)=34.392 E(BOND)=2659.524 E(ANGL)=2444.434 | | E(DIHE)=1824.713 E(IMPR)=205.039 E(VDW )=343.713 E(ELEC)=-18882.753 | | E(HARM)=0.000 E(CDIH)=25.359 E(NCS )=0.000 E(NOE )=72.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2564.450 E(kin)=8841.071 temperature=498.742 | | Etotal =-11405.522 grad(E)=34.420 E(BOND)=2705.578 E(ANGL)=2386.349 | | E(DIHE)=1835.259 E(IMPR)=193.465 E(VDW )=335.018 E(ELEC)=-18953.477 | | E(HARM)=0.000 E(CDIH)=20.744 E(NCS )=0.000 E(NOE )=71.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.404 E(kin)=42.675 temperature=2.407 | | Etotal =70.839 grad(E)=0.282 E(BOND)=48.601 E(ANGL)=37.164 | | E(DIHE)=11.251 E(IMPR)=6.700 E(VDW )=21.147 E(ELEC)=55.377 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=10.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2387.794 E(kin)=8870.877 temperature=500.424 | | Etotal =-11258.671 grad(E)=34.640 E(BOND)=2738.940 E(ANGL)=2379.547 | | E(DIHE)=1911.403 E(IMPR)=198.969 E(VDW )=503.504 E(ELEC)=-19078.024 | | E(HARM)=0.000 E(CDIH)=21.162 E(NCS )=0.000 E(NOE )=65.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=547.820 E(kin)=54.043 temperature=3.049 | | Etotal =535.050 grad(E)=0.474 E(BOND)=82.610 E(ANGL)=49.868 | | E(DIHE)=106.026 E(IMPR)=13.409 E(VDW )=160.939 E(ELEC)=305.054 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=10.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2595.079 E(kin)=8821.803 temperature=497.655 | | Etotal =-11416.882 grad(E)=34.338 E(BOND)=2714.676 E(ANGL)=2398.113 | | E(DIHE)=1843.897 E(IMPR)=181.518 E(VDW )=282.835 E(ELEC)=-18919.719 | | E(HARM)=0.000 E(CDIH)=21.397 E(NCS )=0.000 E(NOE )=60.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.907 E(kin)=8877.827 temperature=500.816 | | Etotal =-11399.733 grad(E)=34.507 E(BOND)=2714.839 E(ANGL)=2380.231 | | E(DIHE)=1843.859 E(IMPR)=200.758 E(VDW )=265.511 E(ELEC)=-18890.017 | | E(HARM)=0.000 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=65.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.804 E(kin)=56.222 temperature=3.172 | | Etotal =76.470 grad(E)=0.254 E(BOND)=53.531 E(ANGL)=44.475 | | E(DIHE)=10.218 E(IMPR)=8.715 E(VDW )=29.443 E(ELEC)=39.115 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=5.608 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2391.147 E(kin)=8871.051 temperature=500.433 | | Etotal =-11262.198 grad(E)=34.637 E(BOND)=2738.337 E(ANGL)=2379.564 | | E(DIHE)=1909.714 E(IMPR)=199.014 E(VDW )=497.554 E(ELEC)=-19073.324 | | E(HARM)=0.000 E(CDIH)=21.116 E(NCS )=0.000 E(NOE )=65.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=541.406 E(kin)=54.109 temperature=3.052 | | Etotal =528.916 grad(E)=0.470 E(BOND)=82.095 E(ANGL)=49.740 | | E(DIHE)=105.234 E(IMPR)=13.315 E(VDW )=163.267 E(ELEC)=302.706 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=9.966 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5947 SELRPN: 0 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.02589 -0.01253 0.02001 ang. mom. [amu A/ps] :-332754.59065-302933.26280 394308.26864 kin. ener. [Kcal/mol] : 0.43635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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 15035 exclusions, 5050 interactions(1-4) and 9985 GB exclusions NBONDS: found 709946 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)=-1399.934 E(kin)=8699.473 temperature=490.754 | | Etotal =-10099.407 grad(E)=33.897 E(BOND)=2667.400 E(ANGL)=2460.993 | | E(DIHE)=3073.162 E(IMPR)=254.125 E(VDW )=282.835 E(ELEC)=-18919.719 | | E(HARM)=0.000 E(CDIH)=21.397 E(NCS )=0.000 E(NOE )=60.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1312.870 E(kin)=8941.876 temperature=504.429 | | Etotal =-10254.745 grad(E)=34.703 E(BOND)=2800.471 E(ANGL)=2351.979 | | E(DIHE)=2920.385 E(IMPR)=239.916 E(VDW )=476.075 E(ELEC)=-19132.533 | | E(HARM)=0.000 E(CDIH)=15.175 E(NCS )=0.000 E(NOE )=73.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1260.822 E(kin)=8859.088 temperature=499.759 | | Etotal =-10119.909 grad(E)=34.961 E(BOND)=2790.215 E(ANGL)=2395.220 | | E(DIHE)=2953.393 E(IMPR)=242.173 E(VDW )=338.175 E(ELEC)=-18934.275 | | E(HARM)=0.000 E(CDIH)=20.069 E(NCS )=0.000 E(NOE )=75.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.285 E(kin)=75.963 temperature=4.285 | | Etotal =72.459 grad(E)=0.313 E(BOND)=29.437 E(ANGL)=48.514 | | E(DIHE)=34.153 E(IMPR)=13.494 E(VDW )=77.007 E(ELEC)=79.031 | | E(HARM)=0.000 E(CDIH)=4.399 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 | ------------------------------------------------------------------------------- NBONDS: found 711984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1518.287 E(kin)=8877.407 temperature=500.792 | | Etotal =-10395.694 grad(E)=34.461 E(BOND)=2729.025 E(ANGL)=2422.874 | | E(DIHE)=2898.186 E(IMPR)=234.529 E(VDW )=305.235 E(ELEC)=-19067.119 | | E(HARM)=0.000 E(CDIH)=15.295 E(NCS )=0.000 E(NOE )=66.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1417.003 E(kin)=8887.664 temperature=501.371 | | Etotal =-10304.667 grad(E)=34.788 E(BOND)=2784.249 E(ANGL)=2361.611 | | E(DIHE)=2921.277 E(IMPR)=238.472 E(VDW )=392.999 E(ELEC)=-19091.427 | | E(HARM)=0.000 E(CDIH)=18.423 E(NCS )=0.000 E(NOE )=69.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.034 E(kin)=34.322 temperature=1.936 | | Etotal =62.974 grad(E)=0.191 E(BOND)=30.535 E(ANGL)=30.076 | | E(DIHE)=12.040 E(IMPR)=8.886 E(VDW )=66.108 E(ELEC)=34.625 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=6.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1338.912 E(kin)=8873.376 temperature=500.565 | | Etotal =-10212.288 grad(E)=34.875 E(BOND)=2787.232 E(ANGL)=2378.415 | | E(DIHE)=2937.335 E(IMPR)=240.322 E(VDW )=365.587 E(ELEC)=-19012.851 | | E(HARM)=0.000 E(CDIH)=19.246 E(NCS )=0.000 E(NOE )=72.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.747 E(kin)=60.650 temperature=3.421 | | Etotal =114.638 grad(E)=0.274 E(BOND)=30.139 E(ANGL)=43.720 | | E(DIHE)=30.225 E(IMPR)=11.574 E(VDW )=76.822 E(ELEC)=99.482 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=8.151 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1362.163 E(kin)=8859.862 temperature=499.802 | | Etotal =-10222.025 grad(E)=34.927 E(BOND)=2786.586 E(ANGL)=2396.772 | | E(DIHE)=2903.917 E(IMPR)=237.632 E(VDW )=400.570 E(ELEC)=-19025.522 | | E(HARM)=0.000 E(CDIH)=12.884 E(NCS )=0.000 E(NOE )=65.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1444.982 E(kin)=8844.456 temperature=498.933 | | Etotal =-10289.438 grad(E)=34.737 E(BOND)=2771.261 E(ANGL)=2377.846 | | E(DIHE)=2905.655 E(IMPR)=229.896 E(VDW )=361.893 E(ELEC)=-19035.232 | | E(HARM)=0.000 E(CDIH)=19.410 E(NCS )=0.000 E(NOE )=79.834 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.203 E(kin)=36.119 temperature=2.038 | | Etotal =64.567 grad(E)=0.154 E(BOND)=33.080 E(ANGL)=31.472 | | E(DIHE)=9.548 E(IMPR)=7.932 E(VDW )=32.499 E(ELEC)=37.075 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=9.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1374.269 E(kin)=8863.736 temperature=500.021 | | Etotal =-10238.005 grad(E)=34.829 E(BOND)=2781.908 E(ANGL)=2378.226 | | E(DIHE)=2926.775 E(IMPR)=236.847 E(VDW )=364.356 E(ELEC)=-19020.311 | | E(HARM)=0.000 E(CDIH)=19.300 E(NCS )=0.000 E(NOE )=74.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.708 E(kin)=55.434 temperature=3.127 | | Etotal =107.115 grad(E)=0.249 E(BOND)=32.047 E(ANGL)=40.057 | | E(DIHE)=29.368 E(IMPR)=11.594 E(VDW )=65.494 E(ELEC)=84.659 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=9.176 | | 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 714434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1560.553 E(kin)=8911.807 temperature=502.733 | | Etotal =-10472.360 grad(E)=34.234 E(BOND)=2735.893 E(ANGL)=2350.067 | | E(DIHE)=2893.007 E(IMPR)=228.825 E(VDW )=346.607 E(ELEC)=-19111.834 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=71.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1485.928 E(kin)=8887.116 temperature=501.340 | | Etotal =-10373.043 grad(E)=34.719 E(BOND)=2771.545 E(ANGL)=2384.058 | | E(DIHE)=2918.898 E(IMPR)=226.850 E(VDW )=309.116 E(ELEC)=-19066.640 | | E(HARM)=0.000 E(CDIH)=17.379 E(NCS )=0.000 E(NOE )=65.751 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.000 E(kin)=48.083 temperature=2.712 | | Etotal =78.254 grad(E)=0.200 E(BOND)=28.511 E(ANGL)=42.676 | | E(DIHE)=13.081 E(IMPR)=9.148 E(VDW )=29.803 E(ELEC)=33.400 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1402.184 E(kin)=8869.581 temperature=500.350 | | Etotal =-10271.765 grad(E)=34.801 E(BOND)=2779.317 E(ANGL)=2379.684 | | E(DIHE)=2924.806 E(IMPR)=234.348 E(VDW )=350.546 E(ELEC)=-19031.893 | | E(HARM)=0.000 E(CDIH)=18.820 E(NCS )=0.000 E(NOE )=72.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.513 E(kin)=54.637 temperature=3.082 | | Etotal =116.427 grad(E)=0.242 E(BOND)=31.522 E(ANGL)=40.806 | | E(DIHE)=26.481 E(IMPR)=11.852 E(VDW )=63.335 E(ELEC)=77.825 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=9.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.03447 0.05169 -0.01392 ang. mom. [amu A/ps] :-289451.73634 -97073.41604-283937.41365 kin. ener. [Kcal/mol] : 1.44038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-1866.629 E(kin)=8495.144 temperature=479.228 | | Etotal =-10361.773 grad(E)=33.782 E(BOND)=2688.081 E(ANGL)=2416.936 | | E(DIHE)=2893.007 E(IMPR)=320.355 E(VDW )=346.607 E(ELEC)=-19111.834 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=71.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2183.435 E(kin)=8527.467 temperature=481.051 | | Etotal =-10710.902 grad(E)=33.796 E(BOND)=2672.784 E(ANGL)=2238.677 | | E(DIHE)=2866.932 E(IMPR)=282.265 E(VDW )=339.405 E(ELEC)=-19195.699 | | E(HARM)=0.000 E(CDIH)=16.115 E(NCS )=0.000 E(NOE )=68.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2031.956 E(kin)=8461.625 temperature=477.337 | | Etotal =-10493.581 grad(E)=34.535 E(BOND)=2705.830 E(ANGL)=2341.310 | | E(DIHE)=2892.779 E(IMPR)=283.170 E(VDW )=304.802 E(ELEC)=-19109.699 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=73.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.022 E(kin)=75.612 temperature=4.265 | | Etotal =116.106 grad(E)=0.642 E(BOND)=45.954 E(ANGL)=68.477 | | E(DIHE)=12.404 E(IMPR)=10.564 E(VDW )=26.004 E(ELEC)=38.674 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=8.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2288.558 E(kin)=8418.499 temperature=474.904 | | Etotal =-10707.057 grad(E)=34.098 E(BOND)=2637.499 E(ANGL)=2321.656 | | E(DIHE)=2891.400 E(IMPR)=267.539 E(VDW )=409.052 E(ELEC)=-19323.531 | | E(HARM)=0.000 E(CDIH)=23.725 E(NCS )=0.000 E(NOE )=65.605 | | 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)=-2206.528 E(kin)=8430.889 temperature=475.603 | | Etotal =-10637.417 grad(E)=34.402 E(BOND)=2684.154 E(ANGL)=2312.272 | | E(DIHE)=2874.998 E(IMPR)=281.559 E(VDW )=377.878 E(ELEC)=-19263.372 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=79.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.099 E(kin)=59.521 temperature=3.358 | | Etotal =76.183 grad(E)=0.467 E(BOND)=30.681 E(ANGL)=57.550 | | E(DIHE)=9.581 E(IMPR)=6.939 E(VDW )=25.278 E(ELEC)=42.209 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=13.383 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2119.242 E(kin)=8446.257 temperature=476.470 | | Etotal =-10565.499 grad(E)=34.468 E(BOND)=2694.992 E(ANGL)=2326.791 | | E(DIHE)=2883.889 E(IMPR)=282.364 E(VDW )=341.340 E(ELEC)=-19186.535 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=76.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.340 E(kin)=69.757 temperature=3.935 | | Etotal =121.715 grad(E)=0.565 E(BOND)=40.546 E(ANGL)=64.895 | | E(DIHE)=14.208 E(IMPR)=8.973 E(VDW )=44.639 E(ELEC)=86.848 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=11.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2343.649 E(kin)=8426.200 temperature=475.338 | | Etotal =-10769.849 grad(E)=34.127 E(BOND)=2648.292 E(ANGL)=2337.439 | | E(DIHE)=2901.230 E(IMPR)=253.379 E(VDW )=425.136 E(ELEC)=-19420.815 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=68.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2341.895 E(kin)=8428.832 temperature=475.487 | | Etotal =-10770.727 grad(E)=34.214 E(BOND)=2670.566 E(ANGL)=2316.925 | | E(DIHE)=2910.519 E(IMPR)=271.341 E(VDW )=387.657 E(ELEC)=-19416.014 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=71.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.135 E(kin)=55.359 temperature=3.123 | | Etotal =70.338 grad(E)=0.305 E(BOND)=31.002 E(ANGL)=44.739 | | E(DIHE)=18.434 E(IMPR)=11.450 E(VDW )=18.767 E(ELEC)=37.096 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=7.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2193.460 E(kin)=8440.449 temperature=476.142 | | Etotal =-10633.908 grad(E)=34.384 E(BOND)=2686.850 E(ANGL)=2323.503 | | E(DIHE)=2892.766 E(IMPR)=278.690 E(VDW )=356.779 E(ELEC)=-19263.028 | | E(HARM)=0.000 E(CDIH)=15.890 E(NCS )=0.000 E(NOE )=74.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.204 E(kin)=65.826 temperature=3.713 | | Etotal =144.517 grad(E)=0.508 E(BOND)=39.357 E(ANGL)=59.130 | | E(DIHE)=20.136 E(IMPR)=11.153 E(VDW )=43.847 E(ELEC)=131.108 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=10.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2458.049 E(kin)=8480.793 temperature=478.418 | | Etotal =-10938.842 grad(E)=34.216 E(BOND)=2691.732 E(ANGL)=2212.023 | | E(DIHE)=2926.663 E(IMPR)=267.271 E(VDW )=288.430 E(ELEC)=-19434.937 | | E(HARM)=0.000 E(CDIH)=20.743 E(NCS )=0.000 E(NOE )=89.233 | | 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)=-2431.846 E(kin)=8435.767 temperature=475.878 | | Etotal =-10867.612 grad(E)=34.103 E(BOND)=2663.055 E(ANGL)=2308.987 | | E(DIHE)=2900.362 E(IMPR)=257.757 E(VDW )=352.345 E(ELEC)=-19442.959 | | E(HARM)=0.000 E(CDIH)=18.257 E(NCS )=0.000 E(NOE )=74.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.341 E(kin)=47.451 temperature=2.677 | | Etotal =56.528 grad(E)=0.180 E(BOND)=43.877 E(ANGL)=48.718 | | E(DIHE)=9.827 E(IMPR)=8.284 E(VDW )=42.267 E(ELEC)=33.589 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=10.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2253.056 E(kin)=8439.278 temperature=476.076 | | Etotal =-10692.334 grad(E)=34.314 E(BOND)=2680.901 E(ANGL)=2319.874 | | E(DIHE)=2894.665 E(IMPR)=273.457 E(VDW )=355.670 E(ELEC)=-19308.011 | | E(HARM)=0.000 E(CDIH)=16.482 E(NCS )=0.000 E(NOE )=74.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.353 E(kin)=61.780 temperature=3.485 | | Etotal =163.412 grad(E)=0.465 E(BOND)=41.823 E(ANGL)=57.054 | | E(DIHE)=18.413 E(IMPR)=13.878 E(VDW )=43.500 E(ELEC)=138.724 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=10.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.04198 -0.00289 -0.01984 ang. mom. [amu A/ps] : -83347.59348 188478.63930 9929.82099 kin. ener. [Kcal/mol] : 0.76905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-2829.166 E(kin)=7990.788 temperature=450.776 | | Etotal =-10819.954 grad(E)=33.801 E(BOND)=2644.740 E(ANGL)=2270.995 | | E(DIHE)=2926.663 E(IMPR)=374.179 E(VDW )=288.430 E(ELEC)=-19434.937 | | E(HARM)=0.000 E(CDIH)=20.743 E(NCS )=0.000 E(NOE )=89.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3246.047 E(kin)=7937.546 temperature=447.773 | | Etotal =-11183.593 grad(E)=33.424 E(BOND)=2603.194 E(ANGL)=2183.266 | | E(DIHE)=2886.239 E(IMPR)=286.994 E(VDW )=595.391 E(ELEC)=-19827.891 | | E(HARM)=0.000 E(CDIH)=23.777 E(NCS )=0.000 E(NOE )=65.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3082.654 E(kin)=8026.810 temperature=452.808 | | Etotal =-11109.464 grad(E)=33.562 E(BOND)=2597.408 E(ANGL)=2214.670 | | E(DIHE)=2903.680 E(IMPR)=306.314 E(VDW )=392.522 E(ELEC)=-19613.329 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=72.812 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.346 E(kin)=61.552 temperature=3.472 | | Etotal =135.976 grad(E)=0.237 E(BOND)=59.847 E(ANGL)=47.918 | | E(DIHE)=13.332 E(IMPR)=20.136 E(VDW )=117.247 E(ELEC)=163.988 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=7.784 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3392.936 E(kin)=7947.350 temperature=448.326 | | Etotal =-11340.286 grad(E)=33.385 E(BOND)=2644.874 E(ANGL)=2123.467 | | E(DIHE)=2893.333 E(IMPR)=291.947 E(VDW )=518.438 E(ELEC)=-19901.788 | | E(HARM)=0.000 E(CDIH)=19.846 E(NCS )=0.000 E(NOE )=69.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3321.951 E(kin)=7995.856 temperature=451.062 | | Etotal =-11317.807 grad(E)=33.293 E(BOND)=2567.650 E(ANGL)=2182.855 | | E(DIHE)=2909.813 E(IMPR)=295.564 E(VDW )=538.969 E(ELEC)=-19894.395 | | E(HARM)=0.000 E(CDIH)=17.816 E(NCS )=0.000 E(NOE )=63.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.004 E(kin)=43.852 temperature=2.474 | | Etotal =73.274 grad(E)=0.166 E(BOND)=55.785 E(ANGL)=37.613 | | E(DIHE)=10.437 E(IMPR)=9.523 E(VDW )=21.685 E(ELEC)=38.233 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=7.474 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3202.303 E(kin)=8011.333 temperature=451.935 | | Etotal =-11213.636 grad(E)=33.428 E(BOND)=2582.529 E(ANGL)=2198.763 | | E(DIHE)=2906.747 E(IMPR)=300.939 E(VDW )=465.746 E(ELEC)=-19753.862 | | E(HARM)=0.000 E(CDIH)=17.138 E(NCS )=0.000 E(NOE )=68.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.290 E(kin)=55.636 temperature=3.139 | | Etotal =150.934 grad(E)=0.245 E(BOND)=59.734 E(ANGL)=45.918 | | E(DIHE)=12.359 E(IMPR)=16.643 E(VDW )=111.670 E(ELEC)=184.191 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=8.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3402.253 E(kin)=8031.777 temperature=453.088 | | Etotal =-11434.029 grad(E)=33.160 E(BOND)=2538.273 E(ANGL)=2121.169 | | E(DIHE)=2878.187 E(IMPR)=281.189 E(VDW )=485.698 E(ELEC)=-19838.285 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=82.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3389.352 E(kin)=7980.690 temperature=450.206 | | Etotal =-11370.041 grad(E)=33.220 E(BOND)=2548.537 E(ANGL)=2154.886 | | E(DIHE)=2887.907 E(IMPR)=278.316 E(VDW )=498.313 E(ELEC)=-19831.220 | | E(HARM)=0.000 E(CDIH)=18.667 E(NCS )=0.000 E(NOE )=74.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.818 E(kin)=57.342 temperature=3.235 | | Etotal =58.664 grad(E)=0.305 E(BOND)=51.152 E(ANGL)=46.388 | | E(DIHE)=7.859 E(IMPR)=7.107 E(VDW )=36.985 E(ELEC)=46.052 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3264.652 E(kin)=8001.119 temperature=451.359 | | Etotal =-11265.771 grad(E)=33.359 E(BOND)=2571.198 E(ANGL)=2184.137 | | E(DIHE)=2900.467 E(IMPR)=293.398 E(VDW )=476.601 E(ELEC)=-19779.648 | | E(HARM)=0.000 E(CDIH)=17.647 E(NCS )=0.000 E(NOE )=70.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.857 E(kin)=58.037 temperature=3.274 | | Etotal =147.549 grad(E)=0.284 E(BOND)=59.226 E(ANGL)=50.505 | | E(DIHE)=14.188 E(IMPR)=17.754 E(VDW )=94.895 E(ELEC)=157.017 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=8.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3407.545 E(kin)=7924.620 temperature=447.043 | | Etotal =-11332.165 grad(E)=33.240 E(BOND)=2607.788 E(ANGL)=2188.026 | | E(DIHE)=2882.414 E(IMPR)=272.922 E(VDW )=454.611 E(ELEC)=-19831.627 | | E(HARM)=0.000 E(CDIH)=23.676 E(NCS )=0.000 E(NOE )=70.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3394.953 E(kin)=7974.396 temperature=449.851 | | Etotal =-11369.349 grad(E)=33.206 E(BOND)=2555.215 E(ANGL)=2169.365 | | E(DIHE)=2884.873 E(IMPR)=277.666 E(VDW )=481.344 E(ELEC)=-19820.421 | | E(HARM)=0.000 E(CDIH)=15.649 E(NCS )=0.000 E(NOE )=66.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.971 E(kin)=46.350 temperature=2.615 | | Etotal =50.493 grad(E)=0.227 E(BOND)=47.005 E(ANGL)=35.106 | | E(DIHE)=10.623 E(IMPR)=7.853 E(VDW )=23.640 E(ELEC)=29.080 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=6.026 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3297.227 E(kin)=7994.438 temperature=450.982 | | Etotal =-11291.665 grad(E)=33.320 E(BOND)=2567.202 E(ANGL)=2180.444 | | E(DIHE)=2896.568 E(IMPR)=289.465 E(VDW )=477.787 E(ELEC)=-19789.841 | | E(HARM)=0.000 E(CDIH)=17.148 E(NCS )=0.000 E(NOE )=69.561 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.948 E(kin)=56.544 temperature=3.190 | | Etotal =137.757 grad(E)=0.278 E(BOND)=56.843 E(ANGL)=47.561 | | E(DIHE)=14.992 E(IMPR)=17.269 E(VDW )=83.053 E(ELEC)=137.891 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=8.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.02722 0.02812 0.03415 ang. mom. [amu A/ps] :-310137.09350-117737.36973-228622.33140 kin. ener. [Kcal/mol] : 0.95847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-3637.130 E(kin)=7574.441 temperature=427.289 | | Etotal =-11211.571 grad(E)=32.917 E(BOND)=2561.400 E(ANGL)=2245.840 | | E(DIHE)=2882.414 E(IMPR)=382.091 E(VDW )=454.611 E(ELEC)=-19831.627 | | E(HARM)=0.000 E(CDIH)=23.676 E(NCS )=0.000 E(NOE )=70.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4265.488 E(kin)=7542.926 temperature=425.511 | | Etotal =-11808.413 grad(E)=32.039 E(BOND)=2436.569 E(ANGL)=2096.224 | | E(DIHE)=2865.189 E(IMPR)=318.389 E(VDW )=507.916 E(ELEC)=-20120.551 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=76.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4037.003 E(kin)=7609.462 temperature=429.265 | | Etotal =-11646.466 grad(E)=32.487 E(BOND)=2471.609 E(ANGL)=2100.443 | | E(DIHE)=2882.480 E(IMPR)=314.913 E(VDW )=434.565 E(ELEC)=-19939.622 | | E(HARM)=0.000 E(CDIH)=20.697 E(NCS )=0.000 E(NOE )=68.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.668 E(kin)=59.744 temperature=3.370 | | Etotal =175.444 grad(E)=0.299 E(BOND)=40.560 E(ANGL)=65.260 | | E(DIHE)=10.303 E(IMPR)=27.210 E(VDW )=42.291 E(ELEC)=100.045 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=5.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4468.658 E(kin)=7546.732 temperature=425.726 | | Etotal =-12015.390 grad(E)=32.410 E(BOND)=2483.319 E(ANGL)=2021.954 | | E(DIHE)=2882.747 E(IMPR)=301.065 E(VDW )=458.076 E(ELEC)=-20253.321 | | E(HARM)=0.000 E(CDIH)=18.879 E(NCS )=0.000 E(NOE )=71.890 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4379.946 E(kin)=7561.533 temperature=426.561 | | Etotal =-11941.479 grad(E)=32.166 E(BOND)=2443.165 E(ANGL)=2035.015 | | E(DIHE)=2885.753 E(IMPR)=294.811 E(VDW )=547.115 E(ELEC)=-20238.957 | | E(HARM)=0.000 E(CDIH)=16.179 E(NCS )=0.000 E(NOE )=75.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.925 E(kin)=47.610 temperature=2.686 | | Etotal =59.435 grad(E)=0.179 E(BOND)=25.125 E(ANGL)=33.497 | | E(DIHE)=12.854 E(IMPR)=13.281 E(VDW )=46.570 E(ELEC)=41.366 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=5.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4208.474 E(kin)=7585.498 temperature=427.913 | | Etotal =-11793.972 grad(E)=32.326 E(BOND)=2457.387 E(ANGL)=2067.729 | | E(DIHE)=2884.116 E(IMPR)=304.862 E(VDW )=490.840 E(ELEC)=-20089.289 | | E(HARM)=0.000 E(CDIH)=18.438 E(NCS )=0.000 E(NOE )=71.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.937 E(kin)=59.096 temperature=3.334 | | Etotal =197.268 grad(E)=0.294 E(BOND)=36.612 E(ANGL)=61.325 | | E(DIHE)=11.763 E(IMPR)=23.652 E(VDW )=71.732 E(ELEC)=168.109 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=6.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4432.613 E(kin)=7639.786 temperature=430.975 | | Etotal =-12072.399 grad(E)=32.006 E(BOND)=2427.421 E(ANGL)=2020.031 | | E(DIHE)=2889.008 E(IMPR)=285.951 E(VDW )=535.340 E(ELEC)=-20315.937 | | E(HARM)=0.000 E(CDIH)=19.746 E(NCS )=0.000 E(NOE )=66.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4471.703 E(kin)=7529.838 temperature=424.773 | | Etotal =-12001.542 grad(E)=32.056 E(BOND)=2422.760 E(ANGL)=2032.547 | | E(DIHE)=2898.280 E(IMPR)=307.086 E(VDW )=488.804 E(ELEC)=-20232.345 | | E(HARM)=0.000 E(CDIH)=14.768 E(NCS )=0.000 E(NOE )=66.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.022 E(kin)=42.804 temperature=2.415 | | Etotal =50.611 grad(E)=0.282 E(BOND)=31.451 E(ANGL)=29.715 | | E(DIHE)=8.359 E(IMPR)=12.203 E(VDW )=32.269 E(ELEC)=38.683 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4296.217 E(kin)=7566.945 temperature=426.866 | | Etotal =-11863.162 grad(E)=32.236 E(BOND)=2445.844 E(ANGL)=2056.002 | | E(DIHE)=2888.838 E(IMPR)=305.604 E(VDW )=490.161 E(ELEC)=-20136.975 | | E(HARM)=0.000 E(CDIH)=17.215 E(NCS )=0.000 E(NOE )=70.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.268 E(kin)=60.228 temperature=3.398 | | Etotal =190.713 grad(E)=0.317 E(BOND)=38.598 E(ANGL)=55.466 | | E(DIHE)=12.654 E(IMPR)=20.583 E(VDW )=61.468 E(ELEC)=154.554 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=6.669 | | 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 717878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4567.959 E(kin)=7594.392 temperature=428.415 | | Etotal =-12162.350 grad(E)=31.488 E(BOND)=2372.813 E(ANGL)=2025.525 | | E(DIHE)=2895.929 E(IMPR)=303.155 E(VDW )=570.087 E(ELEC)=-20429.728 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=84.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4528.300 E(kin)=7548.766 temperature=425.841 | | Etotal =-12077.067 grad(E)=31.967 E(BOND)=2420.336 E(ANGL)=2030.283 | | E(DIHE)=2893.110 E(IMPR)=299.823 E(VDW )=545.289 E(ELEC)=-20354.280 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=74.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.736 E(kin)=45.106 temperature=2.545 | | Etotal =44.896 grad(E)=0.206 E(BOND)=27.135 E(ANGL)=37.539 | | E(DIHE)=9.129 E(IMPR)=6.792 E(VDW )=20.241 E(ELEC)=51.039 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=8.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4354.238 E(kin)=7562.400 temperature=426.610 | | Etotal =-11916.638 grad(E)=32.169 E(BOND)=2439.467 E(ANGL)=2049.572 | | E(DIHE)=2889.906 E(IMPR)=304.159 E(VDW )=503.943 E(ELEC)=-20191.301 | | E(HARM)=0.000 E(CDIH)=16.495 E(NCS )=0.000 E(NOE )=71.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.186 E(kin)=57.368 temperature=3.236 | | Etotal =190.687 grad(E)=0.315 E(BOND)=37.729 E(ANGL)=52.761 | | E(DIHE)=12.014 E(IMPR)=18.318 E(VDW )=59.212 E(ELEC)=165.591 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=7.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.01076 -0.03130 -0.02662 ang. mom. [amu A/ps] : -89835.13427-208653.60570 85876.35706 kin. ener. [Kcal/mol] : 0.64101 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-4797.942 E(kin)=7228.346 temperature=407.765 | | Etotal =-12026.289 grad(E)=31.255 E(BOND)=2332.913 E(ANGL)=2080.224 | | E(DIHE)=2895.929 E(IMPR)=424.417 E(VDW )=570.087 E(ELEC)=-20429.728 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=84.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5272.054 E(kin)=7183.148 temperature=405.215 | | Etotal =-12455.201 grad(E)=30.880 E(BOND)=2326.758 E(ANGL)=1939.258 | | E(DIHE)=2911.720 E(IMPR)=285.736 E(VDW )=539.842 E(ELEC)=-20545.171 | | E(HARM)=0.000 E(CDIH)=16.990 E(NCS )=0.000 E(NOE )=69.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5132.683 E(kin)=7148.306 temperature=403.250 | | Etotal =-12280.989 grad(E)=31.390 E(BOND)=2364.303 E(ANGL)=1983.081 | | E(DIHE)=2905.894 E(IMPR)=339.209 E(VDW )=564.703 E(ELEC)=-20524.061 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=70.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.480 E(kin)=65.079 temperature=3.671 | | Etotal =140.951 grad(E)=0.300 E(BOND)=32.722 E(ANGL)=53.617 | | E(DIHE)=10.521 E(IMPR)=25.634 E(VDW )=24.746 E(ELEC)=44.931 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=7.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5420.003 E(kin)=7016.306 temperature=395.804 | | Etotal =-12436.309 grad(E)=31.074 E(BOND)=2386.310 E(ANGL)=1890.958 | | E(DIHE)=2886.506 E(IMPR)=312.410 E(VDW )=489.099 E(ELEC)=-20506.950 | | E(HARM)=0.000 E(CDIH)=16.260 E(NCS )=0.000 E(NOE )=89.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5396.494 E(kin)=7105.631 temperature=400.843 | | Etotal =-12502.126 grad(E)=31.097 E(BOND)=2332.611 E(ANGL)=1927.285 | | E(DIHE)=2901.315 E(IMPR)=313.132 E(VDW )=536.452 E(ELEC)=-20601.795 | | E(HARM)=0.000 E(CDIH)=15.280 E(NCS )=0.000 E(NOE )=73.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.711 E(kin)=43.324 temperature=2.444 | | Etotal =46.828 grad(E)=0.151 E(BOND)=29.074 E(ANGL)=31.176 | | E(DIHE)=11.417 E(IMPR)=11.411 E(VDW )=21.382 E(ELEC)=36.685 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=7.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5264.589 E(kin)=7126.969 temperature=402.046 | | Etotal =-12391.558 grad(E)=31.243 E(BOND)=2348.457 E(ANGL)=1955.183 | | E(DIHE)=2903.605 E(IMPR)=326.170 E(VDW )=550.577 E(ELEC)=-20562.928 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=72.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.257 E(kin)=59.257 temperature=3.343 | | Etotal =152.497 grad(E)=0.279 E(BOND)=34.772 E(ANGL)=51.978 | | E(DIHE)=11.215 E(IMPR)=23.742 E(VDW )=27.098 E(ELEC)=56.506 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=7.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5433.096 E(kin)=7090.397 temperature=399.983 | | Etotal =-12523.493 grad(E)=31.123 E(BOND)=2321.033 E(ANGL)=1936.421 | | E(DIHE)=2869.656 E(IMPR)=313.152 E(VDW )=625.110 E(ELEC)=-20682.267 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=74.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5366.458 E(kin)=7094.555 temperature=400.218 | | Etotal =-12461.013 grad(E)=31.115 E(BOND)=2338.118 E(ANGL)=1916.204 | | E(DIHE)=2880.084 E(IMPR)=306.916 E(VDW )=565.760 E(ELEC)=-20560.464 | | E(HARM)=0.000 E(CDIH)=14.092 E(NCS )=0.000 E(NOE )=78.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.662 E(kin)=35.259 temperature=1.989 | | Etotal =47.640 grad(E)=0.127 E(BOND)=28.907 E(ANGL)=24.426 | | E(DIHE)=11.624 E(IMPR)=10.101 E(VDW )=42.244 E(ELEC)=59.825 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=6.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5298.545 E(kin)=7116.164 temperature=401.437 | | Etotal =-12414.709 grad(E)=31.200 E(BOND)=2345.010 E(ANGL)=1942.190 | | E(DIHE)=2895.765 E(IMPR)=319.752 E(VDW )=555.638 E(ELEC)=-20562.107 | | E(HARM)=0.000 E(CDIH)=14.825 E(NCS )=0.000 E(NOE )=74.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.824 E(kin)=54.670 temperature=3.084 | | Etotal =131.651 grad(E)=0.247 E(BOND)=33.292 E(ANGL)=48.349 | | E(DIHE)=15.869 E(IMPR)=22.185 E(VDW )=33.699 E(ELEC)=57.645 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=7.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5499.950 E(kin)=7104.658 temperature=400.788 | | Etotal =-12604.608 grad(E)=30.904 E(BOND)=2367.300 E(ANGL)=1948.593 | | E(DIHE)=2868.321 E(IMPR)=298.049 E(VDW )=556.201 E(ELEC)=-20722.472 | | E(HARM)=0.000 E(CDIH)=18.248 E(NCS )=0.000 E(NOE )=61.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5474.445 E(kin)=7099.516 temperature=400.498 | | Etotal =-12573.961 grad(E)=30.978 E(BOND)=2324.231 E(ANGL)=1930.648 | | E(DIHE)=2876.660 E(IMPR)=299.840 E(VDW )=634.322 E(ELEC)=-20724.735 | | E(HARM)=0.000 E(CDIH)=14.025 E(NCS )=0.000 E(NOE )=71.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.218 E(kin)=36.682 temperature=2.069 | | Etotal =40.659 grad(E)=0.157 E(BOND)=24.472 E(ANGL)=27.787 | | E(DIHE)=8.307 E(IMPR)=10.771 E(VDW )=34.643 E(ELEC)=36.897 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=7.058 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5342.520 E(kin)=7112.002 temperature=401.202 | | Etotal =-12454.522 grad(E)=31.145 E(BOND)=2339.816 E(ANGL)=1939.304 | | E(DIHE)=2890.988 E(IMPR)=314.774 E(VDW )=575.309 E(ELEC)=-20602.764 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=73.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.512 E(kin)=51.283 temperature=2.893 | | Etotal =134.787 grad(E)=0.247 E(BOND)=32.588 E(ANGL)=44.399 | | E(DIHE)=16.570 E(IMPR)=21.737 E(VDW )=48.089 E(ELEC)=88.270 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=7.807 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.01674 -0.00047 -0.00962 ang. mom. [amu A/ps] :-270803.01173 4033.83934 -73769.91726 kin. ener. [Kcal/mol] : 0.13251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-5753.578 E(kin)=6716.759 temperature=378.906 | | Etotal =-12470.337 grad(E)=30.731 E(BOND)=2327.913 E(ANGL)=2003.033 | | E(DIHE)=2868.321 E(IMPR)=417.269 E(VDW )=556.201 E(ELEC)=-20722.472 | | E(HARM)=0.000 E(CDIH)=18.248 E(NCS )=0.000 E(NOE )=61.150 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6254.025 E(kin)=6700.789 temperature=378.005 | | Etotal =-12954.814 grad(E)=29.973 E(BOND)=2192.762 E(ANGL)=1827.460 | | E(DIHE)=2857.003 E(IMPR)=323.836 E(VDW )=586.797 E(ELEC)=-20830.450 | | E(HARM)=0.000 E(CDIH)=14.551 E(NCS )=0.000 E(NOE )=73.226 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6113.692 E(kin)=6708.425 temperature=378.435 | | Etotal =-12822.117 grad(E)=30.200 E(BOND)=2250.250 E(ANGL)=1879.129 | | E(DIHE)=2868.057 E(IMPR)=328.375 E(VDW )=599.831 E(ELEC)=-20831.264 | | E(HARM)=0.000 E(CDIH)=15.323 E(NCS )=0.000 E(NOE )=68.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.393 E(kin)=58.805 temperature=3.317 | | Etotal =124.718 grad(E)=0.241 E(BOND)=39.536 E(ANGL)=41.197 | | E(DIHE)=7.259 E(IMPR)=23.588 E(VDW )=41.831 E(ELEC)=87.318 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6396.536 E(kin)=6616.575 temperature=373.254 | | Etotal =-13013.111 grad(E)=29.995 E(BOND)=2297.324 E(ANGL)=1765.536 | | E(DIHE)=2873.634 E(IMPR)=322.992 E(VDW )=659.098 E(ELEC)=-21031.239 | | E(HARM)=0.000 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=87.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6294.604 E(kin)=6663.947 temperature=375.926 | | Etotal =-12958.551 grad(E)=29.975 E(BOND)=2230.639 E(ANGL)=1826.199 | | E(DIHE)=2871.533 E(IMPR)=326.234 E(VDW )=635.445 E(ELEC)=-20939.141 | | E(HARM)=0.000 E(CDIH)=13.162 E(NCS )=0.000 E(NOE )=77.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.560 E(kin)=43.204 temperature=2.437 | | Etotal =70.809 grad(E)=0.196 E(BOND)=41.917 E(ANGL)=33.491 | | E(DIHE)=6.568 E(IMPR)=9.295 E(VDW )=43.361 E(ELEC)=88.963 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=13.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6204.148 E(kin)=6686.186 temperature=377.181 | | Etotal =-12890.334 grad(E)=30.087 E(BOND)=2240.444 E(ANGL)=1852.664 | | E(DIHE)=2869.795 E(IMPR)=327.304 E(VDW )=617.638 E(ELEC)=-20885.202 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=72.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.617 E(kin)=56.186 temperature=3.170 | | Etotal =122.220 grad(E)=0.246 E(BOND)=41.908 E(ANGL)=45.933 | | E(DIHE)=7.137 E(IMPR)=17.960 E(VDW )=46.175 E(ELEC)=103.338 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=11.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6515.983 E(kin)=6734.839 temperature=379.925 | | Etotal =-13250.822 grad(E)=29.412 E(BOND)=2181.478 E(ANGL)=1815.098 | | E(DIHE)=2891.028 E(IMPR)=322.460 E(VDW )=660.087 E(ELEC)=-21201.478 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=71.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6439.660 E(kin)=6663.787 temperature=375.917 | | Etotal =-13103.447 grad(E)=29.852 E(BOND)=2224.614 E(ANGL)=1807.616 | | E(DIHE)=2878.443 E(IMPR)=319.304 E(VDW )=670.590 E(ELEC)=-21087.158 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=68.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.019 E(kin)=42.542 temperature=2.400 | | Etotal =55.233 grad(E)=0.239 E(BOND)=37.139 E(ANGL)=30.148 | | E(DIHE)=10.204 E(IMPR)=10.686 E(VDW )=14.478 E(ELEC)=52.594 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=5.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6282.652 E(kin)=6678.720 temperature=376.760 | | Etotal =-12961.372 grad(E)=30.009 E(BOND)=2235.167 E(ANGL)=1837.648 | | E(DIHE)=2872.678 E(IMPR)=324.637 E(VDW )=635.289 E(ELEC)=-20952.521 | | E(HARM)=0.000 E(CDIH)=14.396 E(NCS )=0.000 E(NOE )=71.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.809 E(kin)=53.098 temperature=2.995 | | Etotal =145.149 grad(E)=0.268 E(BOND)=41.064 E(ANGL)=46.481 | | E(DIHE)=9.235 E(IMPR)=16.350 E(VDW )=45.982 E(ELEC)=130.786 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=9.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6547.003 E(kin)=6662.868 temperature=375.865 | | Etotal =-13209.870 grad(E)=29.602 E(BOND)=2202.119 E(ANGL)=1807.952 | | E(DIHE)=2901.441 E(IMPR)=344.560 E(VDW )=664.323 E(ELEC)=-21218.210 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=76.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6559.000 E(kin)=6649.372 temperature=375.104 | | Etotal =-13208.372 grad(E)=29.755 E(BOND)=2210.916 E(ANGL)=1809.860 | | E(DIHE)=2891.419 E(IMPR)=324.226 E(VDW )=687.727 E(ELEC)=-21219.337 | | E(HARM)=0.000 E(CDIH)=12.707 E(NCS )=0.000 E(NOE )=74.110 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.546 E(kin)=35.702 temperature=2.014 | | Etotal =37.258 grad(E)=0.224 E(BOND)=38.814 E(ANGL)=26.931 | | E(DIHE)=8.305 E(IMPR)=14.068 E(VDW )=21.242 E(ELEC)=21.873 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=5.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6351.739 E(kin)=6671.383 temperature=376.346 | | Etotal =-13023.122 grad(E)=29.945 E(BOND)=2229.105 E(ANGL)=1830.701 | | E(DIHE)=2877.363 E(IMPR)=324.535 E(VDW )=648.398 E(ELEC)=-21019.225 | | E(HARM)=0.000 E(CDIH)=13.974 E(NCS )=0.000 E(NOE )=72.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.124 E(kin)=50.938 temperature=2.874 | | Etotal =166.094 grad(E)=0.280 E(BOND)=41.852 E(ANGL)=44.119 | | E(DIHE)=12.127 E(IMPR)=15.811 E(VDW )=47.055 E(ELEC)=162.162 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=8.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.00042 0.05178 0.02674 ang. mom. [amu A/ps] :-158840.47562 74563.26214 -76882.98956 kin. ener. [Kcal/mol] : 1.20710 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-6849.279 E(kin)=6205.756 temperature=350.079 | | Etotal =-13055.034 grad(E)=29.564 E(BOND)=2166.559 E(ANGL)=1860.524 | | E(DIHE)=2901.441 E(IMPR)=482.385 E(VDW )=664.323 E(ELEC)=-21218.210 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=76.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7400.828 E(kin)=6268.007 temperature=353.591 | | Etotal =-13668.835 grad(E)=28.713 E(BOND)=2102.042 E(ANGL)=1699.966 | | E(DIHE)=2899.995 E(IMPR)=307.944 E(VDW )=602.154 E(ELEC)=-21361.816 | | E(HARM)=0.000 E(CDIH)=10.148 E(NCS )=0.000 E(NOE )=70.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7178.068 E(kin)=6273.068 temperature=353.876 | | Etotal =-13451.136 grad(E)=29.141 E(BOND)=2149.222 E(ANGL)=1732.305 | | E(DIHE)=2888.534 E(IMPR)=342.512 E(VDW )=657.189 E(ELEC)=-21307.798 | | E(HARM)=0.000 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=75.565 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.327 E(kin)=47.319 temperature=2.669 | | Etotal =141.380 grad(E)=0.266 E(BOND)=44.365 E(ANGL)=38.988 | | E(DIHE)=7.973 E(IMPR)=31.004 E(VDW )=23.107 E(ELEC)=63.678 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=6.614 | | 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 729666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7588.187 E(kin)=6231.174 temperature=351.513 | | Etotal =-13819.361 grad(E)=28.619 E(BOND)=2062.233 E(ANGL)=1653.144 | | E(DIHE)=2890.443 E(IMPR)=325.507 E(VDW )=644.552 E(ELEC)=-21494.821 | | E(HARM)=0.000 E(CDIH)=18.112 E(NCS )=0.000 E(NOE )=81.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7500.983 E(kin)=6227.280 temperature=351.293 | | Etotal =-13728.263 grad(E)=28.725 E(BOND)=2115.460 E(ANGL)=1671.668 | | E(DIHE)=2899.790 E(IMPR)=314.918 E(VDW )=626.941 E(ELEC)=-21439.858 | | E(HARM)=0.000 E(CDIH)=13.748 E(NCS )=0.000 E(NOE )=69.070 | | 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)=46.937 E(kin)=27.880 temperature=1.573 | | Etotal =53.210 grad(E)=0.201 E(BOND)=40.390 E(ANGL)=24.468 | | E(DIHE)=8.134 E(IMPR)=10.856 E(VDW )=21.780 E(ELEC)=65.923 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=3.498 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7339.525 E(kin)=6250.174 temperature=352.585 | | Etotal =-13589.699 grad(E)=28.933 E(BOND)=2132.341 E(ANGL)=1701.986 | | E(DIHE)=2894.162 E(IMPR)=328.715 E(VDW )=642.065 E(ELEC)=-21373.828 | | E(HARM)=0.000 E(CDIH)=12.542 E(NCS )=0.000 E(NOE )=72.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.861 E(kin)=45.081 temperature=2.543 | | Etotal =174.956 grad(E)=0.315 E(BOND)=45.659 E(ANGL)=44.481 | | E(DIHE)=9.825 E(IMPR)=27.017 E(VDW )=27.072 E(ELEC)=92.522 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7658.729 E(kin)=6288.982 temperature=354.774 | | Etotal =-13947.711 grad(E)=28.187 E(BOND)=2047.716 E(ANGL)=1688.911 | | E(DIHE)=2889.320 E(IMPR)=282.554 E(VDW )=774.740 E(ELEC)=-21709.630 | | E(HARM)=0.000 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=68.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7613.398 E(kin)=6213.452 temperature=350.513 | | Etotal =-13826.850 grad(E)=28.548 E(BOND)=2106.093 E(ANGL)=1687.967 | | E(DIHE)=2875.561 E(IMPR)=307.938 E(VDW )=708.920 E(ELEC)=-21599.504 | | E(HARM)=0.000 E(CDIH)=15.299 E(NCS )=0.000 E(NOE )=70.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.140 E(kin)=27.969 temperature=1.578 | | Etotal =37.969 grad(E)=0.147 E(BOND)=43.314 E(ANGL)=29.972 | | E(DIHE)=10.465 E(IMPR)=11.768 E(VDW )=40.999 E(ELEC)=72.014 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=7.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7430.816 E(kin)=6237.933 temperature=351.894 | | Etotal =-13668.749 grad(E)=28.804 E(BOND)=2123.592 E(ANGL)=1697.313 | | E(DIHE)=2887.962 E(IMPR)=321.789 E(VDW )=664.350 E(ELEC)=-21449.053 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=71.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.078 E(kin)=43.764 temperature=2.469 | | Etotal =182.715 grad(E)=0.326 E(BOND)=46.565 E(ANGL)=40.770 | | E(DIHE)=13.332 E(IMPR)=25.074 E(VDW )=45.190 E(ELEC)=136.943 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=6.802 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7570.183 E(kin)=6251.648 temperature=352.668 | | Etotal =-13821.830 grad(E)=28.573 E(BOND)=2074.986 E(ANGL)=1689.484 | | E(DIHE)=2888.240 E(IMPR)=333.253 E(VDW )=723.661 E(ELEC)=-21613.190 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=68.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7660.072 E(kin)=6193.807 temperature=349.405 | | Etotal =-13853.879 grad(E)=28.473 E(BOND)=2100.838 E(ANGL)=1667.998 | | E(DIHE)=2896.948 E(IMPR)=305.411 E(VDW )=746.787 E(ELEC)=-21653.446 | | E(HARM)=0.000 E(CDIH)=13.480 E(NCS )=0.000 E(NOE )=68.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.315 E(kin)=46.237 temperature=2.608 | | Etotal =72.697 grad(E)=0.242 E(BOND)=46.387 E(ANGL)=36.505 | | E(DIHE)=5.935 E(IMPR)=13.840 E(VDW )=22.825 E(ELEC)=70.020 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=6.426 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7488.130 E(kin)=6226.902 temperature=351.272 | | Etotal =-13715.032 grad(E)=28.722 E(BOND)=2117.903 E(ANGL)=1689.984 | | E(DIHE)=2890.208 E(IMPR)=317.695 E(VDW )=684.959 E(ELEC)=-21500.151 | | E(HARM)=0.000 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=70.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.208 E(kin)=48.332 temperature=2.727 | | Etotal =181.069 grad(E)=0.339 E(BOND)=47.553 E(ANGL)=41.724 | | E(DIHE)=12.541 E(IMPR)=23.868 E(VDW )=54.186 E(ELEC)=152.065 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.902 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.01123 -0.01391 0.01130 ang. mom. [amu A/ps] :-271151.63092 12843.25887 57404.45119 kin. ener. [Kcal/mol] : 0.15901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-7894.957 E(kin)=5782.155 temperature=326.183 | | Etotal =-13677.112 grad(E)=28.613 E(BOND)=2041.446 E(ANGL)=1734.441 | | E(DIHE)=2888.240 E(IMPR)=466.554 E(VDW )=723.661 E(ELEC)=-21613.190 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=68.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8474.963 E(kin)=5821.376 temperature=328.395 | | Etotal =-14296.339 grad(E)=27.602 E(BOND)=1999.372 E(ANGL)=1586.123 | | E(DIHE)=2895.092 E(IMPR)=290.796 E(VDW )=724.368 E(ELEC)=-21885.469 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=75.561 | | 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)=-8238.813 E(kin)=5832.904 temperature=329.046 | | Etotal =-14071.717 grad(E)=28.115 E(BOND)=2058.628 E(ANGL)=1623.054 | | E(DIHE)=2897.494 E(IMPR)=318.593 E(VDW )=706.019 E(ELEC)=-21761.416 | | E(HARM)=0.000 E(CDIH)=14.655 E(NCS )=0.000 E(NOE )=71.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.042 E(kin)=48.949 temperature=2.761 | | Etotal =169.383 grad(E)=0.348 E(BOND)=49.800 E(ANGL)=49.181 | | E(DIHE)=9.475 E(IMPR)=30.836 E(VDW )=15.918 E(ELEC)=97.640 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=6.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8555.191 E(kin)=5817.713 temperature=328.189 | | Etotal =-14372.904 grad(E)=27.406 E(BOND)=1999.994 E(ANGL)=1543.379 | | E(DIHE)=2879.057 E(IMPR)=293.578 E(VDW )=741.745 E(ELEC)=-21925.827 | | E(HARM)=0.000 E(CDIH)=12.344 E(NCS )=0.000 E(NOE )=82.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8511.135 E(kin)=5770.706 temperature=325.537 | | Etotal =-14281.841 grad(E)=27.803 E(BOND)=2030.614 E(ANGL)=1591.604 | | E(DIHE)=2880.169 E(IMPR)=305.645 E(VDW )=761.676 E(ELEC)=-21936.561 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=70.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.815 E(kin)=36.766 temperature=2.074 | | Etotal =54.570 grad(E)=0.242 E(BOND)=36.117 E(ANGL)=37.119 | | E(DIHE)=12.442 E(IMPR)=10.583 E(VDW )=16.908 E(ELEC)=49.539 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=8.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8374.974 E(kin)=5801.805 temperature=327.291 | | Etotal =-14176.779 grad(E)=27.959 E(BOND)=2044.621 E(ANGL)=1607.329 | | E(DIHE)=2888.831 E(IMPR)=312.119 E(VDW )=733.848 E(ELEC)=-21848.988 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=70.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.898 E(kin)=53.301 temperature=3.007 | | Etotal =163.928 grad(E)=0.338 E(BOND)=45.700 E(ANGL)=46.320 | | E(DIHE)=14.047 E(IMPR)=23.944 E(VDW )=32.312 E(ELEC)=116.888 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=7.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8686.775 E(kin)=5812.018 temperature=327.867 | | Etotal =-14498.793 grad(E)=27.306 E(BOND)=2037.606 E(ANGL)=1505.327 | | E(DIHE)=2891.594 E(IMPR)=311.256 E(VDW )=814.148 E(ELEC)=-22130.148 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=62.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8586.024 E(kin)=5776.980 temperature=325.891 | | Etotal =-14363.004 grad(E)=27.720 E(BOND)=2024.972 E(ANGL)=1579.044 | | E(DIHE)=2891.856 E(IMPR)=303.910 E(VDW )=755.164 E(ELEC)=-21999.232 | | E(HARM)=0.000 E(CDIH)=13.555 E(NCS )=0.000 E(NOE )=67.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.406 E(kin)=36.481 temperature=2.058 | | Etotal =61.393 grad(E)=0.299 E(BOND)=31.245 E(ANGL)=33.495 | | E(DIHE)=6.444 E(IMPR)=12.732 E(VDW )=37.511 E(ELEC)=74.197 | | E(HARM)=0.000 E(CDIH)=3.182 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)=-8445.324 E(kin)=5793.530 temperature=326.824 | | Etotal =-14238.854 grad(E)=27.879 E(BOND)=2038.072 E(ANGL)=1597.901 | | E(DIHE)=2889.839 E(IMPR)=309.383 E(VDW )=740.953 E(ELEC)=-21899.070 | | E(HARM)=0.000 E(CDIH)=14.322 E(NCS )=0.000 E(NOE )=69.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.789 E(kin)=49.745 temperature=2.806 | | Etotal =163.944 grad(E)=0.344 E(BOND)=42.468 E(ANGL)=44.521 | | E(DIHE)=12.142 E(IMPR)=21.242 E(VDW )=35.581 E(ELEC)=126.332 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=7.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8692.589 E(kin)=5801.108 temperature=327.252 | | Etotal =-14493.698 grad(E)=27.519 E(BOND)=2074.444 E(ANGL)=1534.504 | | E(DIHE)=2863.533 E(IMPR)=288.242 E(VDW )=829.031 E(ELEC)=-22161.758 | | E(HARM)=0.000 E(CDIH)=12.963 E(NCS )=0.000 E(NOE )=65.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8710.533 E(kin)=5762.589 temperature=325.079 | | Etotal =-14473.122 grad(E)=27.580 E(BOND)=2018.360 E(ANGL)=1555.465 | | E(DIHE)=2880.360 E(IMPR)=303.814 E(VDW )=874.193 E(ELEC)=-22188.689 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=70.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.120 E(kin)=38.099 temperature=2.149 | | Etotal =39.929 grad(E)=0.296 E(BOND)=43.251 E(ANGL)=34.505 | | E(DIHE)=8.855 E(IMPR)=12.383 E(VDW )=31.712 E(ELEC)=42.718 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=7.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8511.626 E(kin)=5785.795 temperature=326.388 | | Etotal =-14297.421 grad(E)=27.805 E(BOND)=2033.144 E(ANGL)=1587.292 | | E(DIHE)=2887.470 E(IMPR)=307.991 E(VDW )=774.263 E(ELEC)=-21971.474 | | E(HARM)=0.000 E(CDIH)=13.853 E(NCS )=0.000 E(NOE )=70.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.546 E(kin)=48.973 temperature=2.763 | | Etotal =175.634 grad(E)=0.357 E(BOND)=43.510 E(ANGL)=46.064 | | E(DIHE)=12.125 E(IMPR)=19.559 E(VDW )=67.302 E(ELEC)=167.790 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=7.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.00871 -0.01901 -0.00304 ang. mom. [amu A/ps] :-130118.19231 76699.46500-191116.67864 kin. ener. [Kcal/mol] : 0.15868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-9019.350 E(kin)=5347.753 temperature=301.677 | | Etotal =-14367.103 grad(E)=27.615 E(BOND)=2039.277 E(ANGL)=1583.255 | | E(DIHE)=2863.533 E(IMPR)=401.252 E(VDW )=829.031 E(ELEC)=-22161.758 | | E(HARM)=0.000 E(CDIH)=12.963 E(NCS )=0.000 E(NOE )=65.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9593.675 E(kin)=5312.640 temperature=299.696 | | Etotal =-14906.316 grad(E)=26.676 E(BOND)=1968.324 E(ANGL)=1458.282 | | E(DIHE)=2890.477 E(IMPR)=280.764 E(VDW )=865.321 E(ELEC)=-22439.083 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=59.770 | | 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)=-9384.662 E(kin)=5387.171 temperature=303.901 | | Etotal =-14771.833 grad(E)=27.066 E(BOND)=1961.673 E(ANGL)=1507.089 | | E(DIHE)=2882.787 E(IMPR)=302.973 E(VDW )=839.420 E(ELEC)=-22351.293 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=72.106 | | 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)=182.737 E(kin)=47.722 temperature=2.692 | | Etotal =151.383 grad(E)=0.267 E(BOND)=30.387 E(ANGL)=45.163 | | E(DIHE)=9.353 E(IMPR)=26.309 E(VDW )=16.970 E(ELEC)=92.492 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=10.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9616.931 E(kin)=5359.933 temperature=302.364 | | Etotal =-14976.864 grad(E)=26.813 E(BOND)=1971.356 E(ANGL)=1446.223 | | E(DIHE)=2893.000 E(IMPR)=281.574 E(VDW )=913.305 E(ELEC)=-22576.315 | | E(HARM)=0.000 E(CDIH)=14.438 E(NCS )=0.000 E(NOE )=79.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9567.341 E(kin)=5322.450 temperature=300.250 | | Etotal =-14889.791 grad(E)=26.831 E(BOND)=1945.833 E(ANGL)=1453.795 | | E(DIHE)=2887.853 E(IMPR)=292.831 E(VDW )=917.496 E(ELEC)=-22466.224 | | E(HARM)=0.000 E(CDIH)=11.934 E(NCS )=0.000 E(NOE )=66.691 | | 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)=23.159 E(kin)=35.192 temperature=1.985 | | Etotal =44.068 grad(E)=0.199 E(BOND)=35.703 E(ANGL)=28.026 | | E(DIHE)=6.152 E(IMPR)=10.366 E(VDW )=18.755 E(ELEC)=57.569 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=6.761 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9476.001 E(kin)=5354.811 temperature=302.075 | | Etotal =-14830.812 grad(E)=26.948 E(BOND)=1953.753 E(ANGL)=1480.442 | | E(DIHE)=2885.320 E(IMPR)=297.902 E(VDW )=878.458 E(ELEC)=-22408.759 | | E(HARM)=0.000 E(CDIH)=12.674 E(NCS )=0.000 E(NOE )=69.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.083 E(kin)=52.964 temperature=2.988 | | Etotal =126.126 grad(E)=0.264 E(BOND)=34.085 E(ANGL)=46.072 | | E(DIHE)=8.312 E(IMPR)=20.628 E(VDW )=42.940 E(ELEC)=96.108 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=9.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9706.632 E(kin)=5295.409 temperature=298.724 | | Etotal =-15002.041 grad(E)=26.817 E(BOND)=1929.989 E(ANGL)=1441.197 | | E(DIHE)=2891.983 E(IMPR)=288.935 E(VDW )=817.907 E(ELEC)=-22460.168 | | E(HARM)=0.000 E(CDIH)=18.033 E(NCS )=0.000 E(NOE )=70.082 | | 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)=-9688.931 E(kin)=5328.602 temperature=300.597 | | Etotal =-15017.534 grad(E)=26.684 E(BOND)=1927.148 E(ANGL)=1441.934 | | E(DIHE)=2888.737 E(IMPR)=280.870 E(VDW )=868.179 E(ELEC)=-22510.000 | | E(HARM)=0.000 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=72.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.389 E(kin)=33.461 temperature=1.888 | | Etotal =29.719 grad(E)=0.201 E(BOND)=29.226 E(ANGL)=23.682 | | E(DIHE)=8.314 E(IMPR)=12.600 E(VDW )=28.245 E(ELEC)=46.150 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=4.763 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9546.978 E(kin)=5346.074 temperature=301.583 | | Etotal =-14893.053 grad(E)=26.860 E(BOND)=1944.885 E(ANGL)=1467.606 | | E(DIHE)=2886.459 E(IMPR)=292.225 E(VDW )=875.031 E(ELEC)=-22442.506 | | E(HARM)=0.000 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=70.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.536 E(kin)=48.948 temperature=2.761 | | Etotal =136.556 grad(E)=0.274 E(BOND)=34.879 E(ANGL)=43.950 | | E(DIHE)=8.467 E(IMPR)=20.027 E(VDW )=38.970 E(ELEC)=95.632 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=8.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9714.155 E(kin)=5321.367 temperature=300.189 | | Etotal =-15035.521 grad(E)=26.573 E(BOND)=1910.538 E(ANGL)=1474.381 | | E(DIHE)=2890.731 E(IMPR)=264.901 E(VDW )=764.660 E(ELEC)=-22439.791 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=83.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9687.257 E(kin)=5318.168 temperature=300.008 | | Etotal =-15005.425 grad(E)=26.692 E(BOND)=1918.023 E(ANGL)=1451.896 | | E(DIHE)=2893.682 E(IMPR)=283.507 E(VDW )=801.490 E(ELEC)=-22436.250 | | E(HARM)=0.000 E(CDIH)=13.047 E(NCS )=0.000 E(NOE )=69.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.705 E(kin)=31.428 temperature=1.773 | | Etotal =32.332 grad(E)=0.173 E(BOND)=28.109 E(ANGL)=26.813 | | E(DIHE)=5.900 E(IMPR)=10.115 E(VDW )=28.353 E(ELEC)=20.152 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=5.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9582.048 E(kin)=5339.098 temperature=301.189 | | Etotal =-14921.146 grad(E)=26.818 E(BOND)=1938.169 E(ANGL)=1463.678 | | E(DIHE)=2888.265 E(IMPR)=290.045 E(VDW )=856.646 E(ELEC)=-22440.942 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=70.146 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.030 E(kin)=46.797 temperature=2.640 | | Etotal =128.898 grad(E)=0.263 E(BOND)=35.288 E(ANGL)=40.923 | | E(DIHE)=8.500 E(IMPR)=18.456 E(VDW )=48.518 E(ELEC)=83.474 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=7.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.00060 0.03693 -0.00768 ang. mom. [amu A/ps] : 16011.24990 24473.67559 148230.07971 kin. ener. [Kcal/mol] : 0.50584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-10115.550 E(kin)=4814.599 temperature=271.601 | | Etotal =-14930.149 grad(E)=26.803 E(BOND)=1884.371 E(ANGL)=1521.366 | | E(DIHE)=2890.731 E(IMPR)=349.456 E(VDW )=764.660 E(ELEC)=-22439.791 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=83.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10613.098 E(kin)=4907.732 temperature=276.855 | | Etotal =-15520.830 grad(E)=25.813 E(BOND)=1809.208 E(ANGL)=1355.065 | | E(DIHE)=2877.174 E(IMPR)=256.009 E(VDW )=954.987 E(ELEC)=-22868.811 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=81.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10408.074 E(kin)=4937.368 temperature=278.527 | | Etotal =-15345.442 grad(E)=26.038 E(BOND)=1844.719 E(ANGL)=1376.335 | | E(DIHE)=2900.558 E(IMPR)=279.048 E(VDW )=825.089 E(ELEC)=-22654.952 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=71.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.303 E(kin)=33.812 temperature=1.907 | | Etotal =139.545 grad(E)=0.245 E(BOND)=53.273 E(ANGL)=40.455 | | E(DIHE)=7.292 E(IMPR)=16.628 E(VDW )=55.426 E(ELEC)=150.096 | | E(HARM)=0.000 E(CDIH)=2.948 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 | ------------------------------------------------------------------------------- NBONDS: found 748858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10756.326 E(kin)=4933.536 temperature=278.310 | | Etotal =-15689.862 grad(E)=25.551 E(BOND)=1811.435 E(ANGL)=1317.308 | | E(DIHE)=2874.303 E(IMPR)=268.074 E(VDW )=950.244 E(ELEC)=-23000.873 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=72.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10688.217 E(kin)=4892.811 temperature=276.013 | | Etotal =-15581.029 grad(E)=25.711 E(BOND)=1833.509 E(ANGL)=1340.861 | | E(DIHE)=2876.270 E(IMPR)=266.752 E(VDW )=959.228 E(ELEC)=-22943.952 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=74.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.963 E(kin)=29.508 temperature=1.665 | | Etotal =48.402 grad(E)=0.156 E(BOND)=46.569 E(ANGL)=21.326 | | E(DIHE)=5.561 E(IMPR)=15.752 E(VDW )=16.800 E(ELEC)=57.180 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=2.812 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10548.145 E(kin)=4915.090 temperature=277.270 | | Etotal =-15463.235 grad(E)=25.875 E(BOND)=1839.114 E(ANGL)=1358.598 | | E(DIHE)=2888.414 E(IMPR)=272.900 E(VDW )=892.159 E(ELEC)=-22799.452 | | E(HARM)=0.000 E(CDIH)=12.428 E(NCS )=0.000 E(NOE )=72.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.408 E(kin)=38.773 temperature=2.187 | | Etotal =157.426 grad(E)=0.263 E(BOND)=50.346 E(ANGL)=36.882 | | E(DIHE)=13.767 E(IMPR)=17.324 E(VDW )=78.584 E(ELEC)=183.792 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10808.359 E(kin)=4897.343 temperature=276.269 | | Etotal =-15705.703 grad(E)=25.445 E(BOND)=1746.437 E(ANGL)=1325.032 | | E(DIHE)=2885.341 E(IMPR)=271.218 E(VDW )=926.828 E(ELEC)=-22932.917 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=62.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10786.620 E(kin)=4880.358 temperature=275.311 | | Etotal =-15666.978 grad(E)=25.575 E(BOND)=1808.835 E(ANGL)=1331.278 | | E(DIHE)=2878.675 E(IMPR)=268.826 E(VDW )=917.247 E(ELEC)=-22952.097 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=68.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.580 E(kin)=28.043 temperature=1.582 | | Etotal =28.281 grad(E)=0.138 E(BOND)=43.521 E(ANGL)=16.100 | | E(DIHE)=6.227 E(IMPR)=8.335 E(VDW )=19.697 E(ELEC)=43.264 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=3.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10627.637 E(kin)=4903.512 temperature=276.617 | | Etotal =-15531.149 grad(E)=25.775 E(BOND)=1829.021 E(ANGL)=1349.491 | | E(DIHE)=2885.168 E(IMPR)=271.542 E(VDW )=900.521 E(ELEC)=-22850.334 | | E(HARM)=0.000 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=71.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.069 E(kin)=39.146 temperature=2.208 | | Etotal =161.287 grad(E)=0.269 E(BOND)=50.249 E(ANGL)=34.046 | | E(DIHE)=12.663 E(IMPR)=15.064 E(VDW )=66.228 E(ELEC)=168.290 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=4.967 | | 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 754623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10879.342 E(kin)=4907.242 temperature=276.827 | | Etotal =-15786.585 grad(E)=25.546 E(BOND)=1769.837 E(ANGL)=1358.866 | | E(DIHE)=2860.072 E(IMPR)=257.718 E(VDW )=951.561 E(ELEC)=-23059.927 | | E(HARM)=0.000 E(CDIH)=12.178 E(NCS )=0.000 E(NOE )=63.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10812.665 E(kin)=4884.673 temperature=275.554 | | Etotal =-15697.338 grad(E)=25.499 E(BOND)=1816.211 E(ANGL)=1354.172 | | E(DIHE)=2873.210 E(IMPR)=273.274 E(VDW )=992.618 E(ELEC)=-23086.467 | | E(HARM)=0.000 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=68.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.728 E(kin)=24.644 temperature=1.390 | | Etotal =44.818 grad(E)=0.176 E(BOND)=40.138 E(ANGL)=25.920 | | E(DIHE)=6.508 E(IMPR)=16.541 E(VDW )=32.572 E(ELEC)=53.461 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10673.894 E(kin)=4898.803 temperature=276.351 | | Etotal =-15572.697 grad(E)=25.706 E(BOND)=1825.819 E(ANGL)=1350.662 | | E(DIHE)=2882.178 E(IMPR)=271.975 E(VDW )=923.545 E(ELEC)=-22909.367 | | E(HARM)=0.000 E(CDIH)=11.955 E(NCS )=0.000 E(NOE )=70.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.493 E(kin)=36.982 temperature=2.086 | | Etotal =158.716 grad(E)=0.276 E(BOND)=48.241 E(ANGL)=32.271 | | E(DIHE)=12.556 E(IMPR)=15.465 E(VDW )=71.730 E(ELEC)=180.029 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=4.938 | | 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] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.00311 0.00761 0.04326 ang. mom. [amu A/ps] : 99240.88641-282774.58242 76619.51245 kin. ener. [Kcal/mol] : 0.68911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-11201.700 E(kin)=4486.240 temperature=253.078 | | Etotal =-15687.941 grad(E)=25.904 E(BOND)=1742.799 E(ANGL)=1402.455 | | E(DIHE)=2860.072 E(IMPR)=339.811 E(VDW )=951.561 E(ELEC)=-23059.927 | | E(HARM)=0.000 E(CDIH)=12.178 E(NCS )=0.000 E(NOE )=63.110 | | 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 759071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11727.616 E(kin)=4490.984 temperature=253.345 | | Etotal =-16218.600 grad(E)=24.780 E(BOND)=1663.803 E(ANGL)=1259.768 | | E(DIHE)=2857.868 E(IMPR)=256.969 E(VDW )=982.047 E(ELEC)=-23320.073 | | E(HARM)=0.000 E(CDIH)=10.746 E(NCS )=0.000 E(NOE )=70.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11514.149 E(kin)=4496.183 temperature=253.639 | | Etotal =-16010.333 grad(E)=25.221 E(BOND)=1757.371 E(ANGL)=1299.462 | | E(DIHE)=2867.075 E(IMPR)=268.701 E(VDW )=1010.750 E(ELEC)=-23293.683 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=69.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.416 E(kin)=33.362 temperature=1.882 | | Etotal =135.756 grad(E)=0.263 E(BOND)=44.618 E(ANGL)=40.839 | | E(DIHE)=6.238 E(IMPR)=13.918 E(VDW )=21.953 E(ELEC)=95.317 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=6.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11821.891 E(kin)=4416.716 temperature=249.156 | | Etotal =-16238.607 grad(E)=24.769 E(BOND)=1700.021 E(ANGL)=1265.502 | | E(DIHE)=2867.312 E(IMPR)=291.790 E(VDW )=1017.646 E(ELEC)=-23453.589 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=61.130 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11786.385 E(kin)=4441.075 temperature=250.530 | | Etotal =-16227.460 grad(E)=24.842 E(BOND)=1723.162 E(ANGL)=1253.747 | | E(DIHE)=2861.447 E(IMPR)=264.203 E(VDW )=1000.730 E(ELEC)=-23411.457 | | E(HARM)=0.000 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=68.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.529 E(kin)=23.632 temperature=1.333 | | Etotal =30.436 grad(E)=0.144 E(BOND)=41.801 E(ANGL)=18.292 | | E(DIHE)=4.997 E(IMPR)=9.168 E(VDW )=17.151 E(ELEC)=37.186 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=7.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11650.267 E(kin)=4468.629 temperature=252.084 | | Etotal =-16118.896 grad(E)=25.031 E(BOND)=1740.266 E(ANGL)=1276.604 | | E(DIHE)=2864.261 E(IMPR)=266.452 E(VDW )=1005.740 E(ELEC)=-23352.570 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=68.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.920 E(kin)=39.937 temperature=2.253 | | Etotal =146.506 grad(E)=0.284 E(BOND)=46.493 E(ANGL)=39.034 | | E(DIHE)=6.313 E(IMPR)=11.998 E(VDW )=20.326 E(ELEC)=93.283 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=7.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11896.848 E(kin)=4404.562 temperature=248.470 | | Etotal =-16301.410 grad(E)=24.763 E(BOND)=1671.110 E(ANGL)=1251.301 | | E(DIHE)=2870.985 E(IMPR)=257.849 E(VDW )=1114.693 E(ELEC)=-23540.179 | | E(HARM)=0.000 E(CDIH)=13.265 E(NCS )=0.000 E(NOE )=59.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11874.963 E(kin)=4440.791 temperature=250.514 | | Etotal =-16315.754 grad(E)=24.692 E(BOND)=1719.054 E(ANGL)=1237.847 | | E(DIHE)=2866.803 E(IMPR)=253.103 E(VDW )=1050.147 E(ELEC)=-23523.709 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=69.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.930 E(kin)=26.080 temperature=1.471 | | Etotal =35.297 grad(E)=0.157 E(BOND)=35.628 E(ANGL)=18.399 | | E(DIHE)=3.902 E(IMPR)=10.282 E(VDW )=22.328 E(ELEC)=35.781 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=5.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11725.166 E(kin)=4459.350 temperature=251.561 | | Etotal =-16184.515 grad(E)=24.918 E(BOND)=1733.196 E(ANGL)=1263.685 | | E(DIHE)=2865.109 E(IMPR)=262.002 E(VDW )=1020.542 E(ELEC)=-23409.616 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=69.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.827 E(kin)=38.239 temperature=2.157 | | Etotal =152.763 grad(E)=0.296 E(BOND)=44.319 E(ANGL)=38.242 | | E(DIHE)=5.752 E(IMPR)=13.069 E(VDW )=29.662 E(ELEC)=112.856 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=6.744 | | 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 761998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11933.858 E(kin)=4413.827 temperature=248.993 | | Etotal =-16347.685 grad(E)=24.783 E(BOND)=1714.055 E(ANGL)=1234.943 | | E(DIHE)=2869.014 E(IMPR)=261.463 E(VDW )=1146.406 E(ELEC)=-23666.702 | | E(HARM)=0.000 E(CDIH)=11.413 E(NCS )=0.000 E(NOE )=81.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11941.601 E(kin)=4436.807 temperature=250.289 | | Etotal =-16378.409 grad(E)=24.576 E(BOND)=1715.752 E(ANGL)=1224.042 | | E(DIHE)=2863.416 E(IMPR)=247.636 E(VDW )=1111.249 E(ELEC)=-23621.514 | | E(HARM)=0.000 E(CDIH)=13.146 E(NCS )=0.000 E(NOE )=67.865 | | 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)=30.565 E(kin)=30.494 temperature=1.720 | | Etotal =37.632 grad(E)=0.215 E(BOND)=39.966 E(ANGL)=15.525 | | E(DIHE)=4.097 E(IMPR)=12.950 E(VDW )=16.223 E(ELEC)=34.666 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=9.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11779.275 E(kin)=4453.714 temperature=251.243 | | Etotal =-16232.989 grad(E)=24.833 E(BOND)=1728.835 E(ANGL)=1253.774 | | E(DIHE)=2864.685 E(IMPR)=258.411 E(VDW )=1043.219 E(ELEC)=-23462.591 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=68.788 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.662 E(kin)=37.742 temperature=2.129 | | Etotal =157.814 grad(E)=0.315 E(BOND)=43.926 E(ANGL)=38.102 | | E(DIHE)=5.436 E(IMPR)=14.447 E(VDW )=47.627 E(ELEC)=135.173 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.00787 0.01637 -0.01108 ang. mom. [amu A/ps] : -59465.47178 -60170.54852 -47571.44618 kin. ener. [Kcal/mol] : 0.16087 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-12200.230 E(kin)=4051.327 temperature=228.543 | | Etotal =-16251.556 grad(E)=25.266 E(BOND)=1690.550 E(ANGL)=1271.517 | | E(DIHE)=2869.014 E(IMPR)=344.523 E(VDW )=1146.406 E(ELEC)=-23666.702 | | E(HARM)=0.000 E(CDIH)=11.413 E(NCS )=0.000 E(NOE )=81.723 | | 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 763494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12789.228 E(kin)=4026.147 temperature=227.123 | | Etotal =-16815.375 grad(E)=24.047 E(BOND)=1619.501 E(ANGL)=1141.804 | | E(DIHE)=2875.321 E(IMPR)=254.935 E(VDW )=1138.938 E(ELEC)=-23916.686 | | E(HARM)=0.000 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=59.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12574.991 E(kin)=4060.174 temperature=229.042 | | Etotal =-16635.165 grad(E)=24.354 E(BOND)=1649.680 E(ANGL)=1158.818 | | E(DIHE)=2879.516 E(IMPR)=258.136 E(VDW )=1100.708 E(ELEC)=-23763.836 | | E(HARM)=0.000 E(CDIH)=11.312 E(NCS )=0.000 E(NOE )=70.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.988 E(kin)=40.566 temperature=2.288 | | Etotal =138.587 grad(E)=0.315 E(BOND)=26.147 E(ANGL)=44.197 | | E(DIHE)=6.469 E(IMPR)=20.268 E(VDW )=41.833 E(ELEC)=78.306 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=7.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12970.136 E(kin)=4000.377 temperature=225.669 | | Etotal =-16970.513 grad(E)=23.798 E(BOND)=1614.103 E(ANGL)=1105.843 | | E(DIHE)=2857.041 E(IMPR)=253.507 E(VDW )=1162.210 E(ELEC)=-24050.962 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=72.755 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12857.690 E(kin)=4009.856 temperature=226.204 | | Etotal =-16867.546 grad(E)=23.899 E(BOND)=1627.669 E(ANGL)=1140.337 | | E(DIHE)=2861.565 E(IMPR)=246.653 E(VDW )=1165.190 E(ELEC)=-23987.494 | | E(HARM)=0.000 E(CDIH)=12.241 E(NCS )=0.000 E(NOE )=66.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.132 E(kin)=24.406 temperature=1.377 | | Etotal =62.045 grad(E)=0.128 E(BOND)=16.310 E(ANGL)=17.597 | | E(DIHE)=5.896 E(IMPR)=7.956 E(VDW )=18.050 E(ELEC)=56.526 | | E(HARM)=0.000 E(CDIH)=2.527 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12716.341 E(kin)=4035.015 temperature=227.623 | | Etotal =-16751.356 grad(E)=24.127 E(BOND)=1638.675 E(ANGL)=1149.577 | | E(DIHE)=2870.541 E(IMPR)=252.395 E(VDW )=1132.949 E(ELEC)=-23875.665 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=68.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.094 E(kin)=41.876 temperature=2.362 | | Etotal =158.203 grad(E)=0.331 E(BOND)=24.413 E(ANGL)=34.884 | | E(DIHE)=10.903 E(IMPR)=16.432 E(VDW )=45.578 E(ELEC)=131.031 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=6.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12959.907 E(kin)=4010.413 temperature=226.235 | | Etotal =-16970.320 grad(E)=23.477 E(BOND)=1603.395 E(ANGL)=1114.551 | | E(DIHE)=2859.818 E(IMPR)=236.865 E(VDW )=1182.604 E(ELEC)=-24049.235 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=73.569 | | 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)=-12954.138 E(kin)=3987.212 temperature=224.926 | | Etotal =-16941.350 grad(E)=23.743 E(BOND)=1612.384 E(ANGL)=1123.953 | | E(DIHE)=2862.204 E(IMPR)=243.135 E(VDW )=1159.561 E(ELEC)=-24027.076 | | E(HARM)=0.000 E(CDIH)=11.865 E(NCS )=0.000 E(NOE )=72.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.928 E(kin)=21.989 temperature=1.240 | | Etotal =25.559 grad(E)=0.142 E(BOND)=18.676 E(ANGL)=14.924 | | E(DIHE)=6.506 E(IMPR)=7.629 E(VDW )=14.117 E(ELEC)=26.931 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=5.403 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12795.606 E(kin)=4019.081 temperature=226.724 | | Etotal =-16814.687 grad(E)=23.999 E(BOND)=1629.911 E(ANGL)=1141.036 | | E(DIHE)=2867.762 E(IMPR)=249.308 E(VDW )=1141.820 E(ELEC)=-23926.135 | | E(HARM)=0.000 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=69.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.048 E(kin)=42.873 temperature=2.419 | | Etotal =157.876 grad(E)=0.335 E(BOND)=25.830 E(ANGL)=32.116 | | E(DIHE)=10.430 E(IMPR)=14.781 E(VDW )=40.109 E(ELEC)=129.547 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=6.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12989.849 E(kin)=4041.860 temperature=228.009 | | Etotal =-17031.708 grad(E)=23.175 E(BOND)=1575.503 E(ANGL)=1119.914 | | E(DIHE)=2861.774 E(IMPR)=244.547 E(VDW )=1208.509 E(ELEC)=-24111.516 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=58.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12984.159 E(kin)=3992.504 temperature=225.225 | | Etotal =-16976.663 grad(E)=23.637 E(BOND)=1614.244 E(ANGL)=1140.880 | | E(DIHE)=2864.046 E(IMPR)=239.302 E(VDW )=1193.352 E(ELEC)=-24104.003 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=65.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.258 E(kin)=24.285 temperature=1.370 | | Etotal =27.895 grad(E)=0.244 E(BOND)=25.766 E(ANGL)=19.614 | | E(DIHE)=7.308 E(IMPR)=9.765 E(VDW )=10.545 E(ELEC)=23.493 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12842.745 E(kin)=4012.436 temperature=226.349 | | Etotal =-16855.181 grad(E)=23.909 E(BOND)=1625.994 E(ANGL)=1140.997 | | E(DIHE)=2866.833 E(IMPR)=246.807 E(VDW )=1154.703 E(ELEC)=-23970.602 | | E(HARM)=0.000 E(CDIH)=11.425 E(NCS )=0.000 E(NOE )=68.663 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.658 E(kin)=40.724 temperature=2.297 | | Etotal =154.297 grad(E)=0.352 E(BOND)=26.691 E(ANGL)=29.491 | | E(DIHE)=9.876 E(IMPR)=14.369 E(VDW )=41.621 E(ELEC)=136.589 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=6.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.01283 0.00268 -0.01981 ang. mom. [amu A/ps] : 48185.38878-116861.13598 222110.46032 kin. ener. [Kcal/mol] : 0.20042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-13458.243 E(kin)=3539.925 temperature=199.694 | | Etotal =-16998.168 grad(E)=23.310 E(BOND)=1553.664 E(ANGL)=1155.504 | | E(DIHE)=2861.774 E(IMPR)=264.338 E(VDW )=1208.509 E(ELEC)=-24111.516 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=58.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13899.660 E(kin)=3575.389 temperature=201.695 | | Etotal =-17475.049 grad(E)=22.615 E(BOND)=1549.773 E(ANGL)=1048.629 | | E(DIHE)=2838.550 E(IMPR)=224.201 E(VDW )=1181.416 E(ELEC)=-24396.505 | | E(HARM)=0.000 E(CDIH)=11.846 E(NCS )=0.000 E(NOE )=67.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13697.380 E(kin)=3600.633 temperature=203.119 | | Etotal =-17298.013 grad(E)=22.756 E(BOND)=1565.463 E(ANGL)=1061.895 | | E(DIHE)=2850.336 E(IMPR)=228.944 E(VDW )=1199.002 E(ELEC)=-24276.175 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=62.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.391 E(kin)=25.693 temperature=1.449 | | Etotal =138.215 grad(E)=0.253 E(BOND)=31.544 E(ANGL)=30.693 | | E(DIHE)=6.284 E(IMPR)=9.508 E(VDW )=25.239 E(ELEC)=106.042 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=5.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13962.945 E(kin)=3543.828 temperature=199.914 | | Etotal =-17506.773 grad(E)=22.337 E(BOND)=1544.735 E(ANGL)=996.473 | | E(DIHE)=2847.631 E(IMPR)=206.895 E(VDW )=1238.592 E(ELEC)=-24423.848 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=74.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13960.503 E(kin)=3551.682 temperature=200.357 | | Etotal =-17512.185 grad(E)=22.314 E(BOND)=1529.487 E(ANGL)=1015.609 | | E(DIHE)=2844.857 E(IMPR)=221.816 E(VDW )=1199.115 E(ELEC)=-24400.845 | | E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=67.354 | | 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)=18.562 E(kin)=22.375 temperature=1.262 | | Etotal =21.092 grad(E)=0.135 E(BOND)=24.401 E(ANGL)=13.074 | | E(DIHE)=3.535 E(IMPR)=9.141 E(VDW )=33.542 E(ELEC)=41.048 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=6.058 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13828.942 E(kin)=3576.158 temperature=201.738 | | Etotal =-17405.099 grad(E)=22.535 E(BOND)=1547.475 E(ANGL)=1038.752 | | E(DIHE)=2847.597 E(IMPR)=225.380 E(VDW )=1199.058 E(ELEC)=-24338.510 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=64.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.048 E(kin)=34.343 temperature=1.937 | | Etotal =145.745 grad(E)=0.300 E(BOND)=33.448 E(ANGL)=33.047 | | E(DIHE)=5.788 E(IMPR)=9.984 E(VDW )=29.682 E(ELEC)=101.738 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=6.161 | | 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 769543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14083.865 E(kin)=3527.564 temperature=198.997 | | Etotal =-17611.430 grad(E)=22.255 E(BOND)=1547.598 E(ANGL)=1012.887 | | E(DIHE)=2869.707 E(IMPR)=203.409 E(VDW )=1369.119 E(ELEC)=-24690.359 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=61.763 | | 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)=-14027.514 E(kin)=3559.928 temperature=200.822 | | Etotal =-17587.442 grad(E)=22.234 E(BOND)=1526.857 E(ANGL)=1013.470 | | E(DIHE)=2853.269 E(IMPR)=214.669 E(VDW )=1309.321 E(ELEC)=-24578.815 | | E(HARM)=0.000 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=63.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.447 E(kin)=21.222 temperature=1.197 | | Etotal =43.136 grad(E)=0.130 E(BOND)=23.852 E(ANGL)=15.529 | | E(DIHE)=5.554 E(IMPR)=7.650 E(VDW )=50.749 E(ELEC)=92.601 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=5.226 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13895.133 E(kin)=3570.748 temperature=201.433 | | Etotal =-17465.880 grad(E)=22.435 E(BOND)=1540.602 E(ANGL)=1030.325 | | E(DIHE)=2849.487 E(IMPR)=221.809 E(VDW )=1235.813 E(ELEC)=-24418.611 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=64.336 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.148 E(kin)=31.543 temperature=1.779 | | Etotal =148.896 grad(E)=0.293 E(BOND)=32.093 E(ANGL)=30.830 | | E(DIHE)=6.306 E(IMPR)=10.557 E(VDW )=64.402 E(ELEC)=150.304 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14143.202 E(kin)=3595.155 temperature=202.810 | | Etotal =-17738.357 grad(E)=21.785 E(BOND)=1504.696 E(ANGL)=1006.369 | | E(DIHE)=2850.639 E(IMPR)=221.547 E(VDW )=1225.085 E(ELEC)=-24623.181 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=64.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14105.061 E(kin)=3554.043 temperature=200.491 | | Etotal =-17659.104 grad(E)=22.105 E(BOND)=1519.191 E(ANGL)=999.684 | | E(DIHE)=2869.664 E(IMPR)=218.777 E(VDW )=1291.829 E(ELEC)=-24631.492 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=65.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.800 E(kin)=19.118 temperature=1.078 | | Etotal =29.053 grad(E)=0.140 E(BOND)=27.677 E(ANGL)=17.169 | | E(DIHE)=9.355 E(IMPR)=8.810 E(VDW )=55.980 E(ELEC)=47.294 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=5.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13947.615 E(kin)=3566.571 temperature=201.197 | | Etotal =-17514.186 grad(E)=22.352 E(BOND)=1535.249 E(ANGL)=1022.665 | | E(DIHE)=2854.532 E(IMPR)=221.051 E(VDW )=1249.817 E(ELEC)=-24471.832 | | E(HARM)=0.000 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=64.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.188 E(kin)=29.831 temperature=1.683 | | Etotal =154.398 grad(E)=0.299 E(BOND)=32.403 E(ANGL)=31.026 | | E(DIHE)=11.315 E(IMPR)=10.233 E(VDW )=66.951 E(ELEC)=161.244 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.00163 -0.00477 -0.00779 ang. mom. [amu A/ps] : 29723.23072 43687.71119 -44548.60480 kin. ener. [Kcal/mol] : 0.03057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-14626.278 E(kin)=3086.951 temperature=174.141 | | Etotal =-17713.229 grad(E)=21.863 E(BOND)=1485.558 E(ANGL)=1042.114 | | E(DIHE)=2850.639 E(IMPR)=230.068 E(VDW )=1225.085 E(ELEC)=-24623.181 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=64.753 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14970.808 E(kin)=3117.611 temperature=175.871 | | Etotal =-18088.418 grad(E)=21.023 E(BOND)=1454.217 E(ANGL)=909.547 | | E(DIHE)=2859.799 E(IMPR)=189.007 E(VDW )=1305.128 E(ELEC)=-24876.945 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=62.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14822.816 E(kin)=3144.698 temperature=177.399 | | Etotal =-17967.514 grad(E)=21.333 E(BOND)=1439.328 E(ANGL)=939.048 | | E(DIHE)=2868.706 E(IMPR)=198.513 E(VDW )=1248.117 E(ELEC)=-24733.384 | | E(HARM)=0.000 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=63.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.850 E(kin)=19.819 temperature=1.118 | | Etotal =98.172 grad(E)=0.215 E(BOND)=22.001 E(ANGL)=27.948 | | E(DIHE)=7.462 E(IMPR)=10.909 E(VDW )=27.183 E(ELEC)=91.285 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15041.498 E(kin)=3098.449 temperature=174.790 | | Etotal =-18139.947 grad(E)=20.874 E(BOND)=1463.943 E(ANGL)=917.338 | | E(DIHE)=2865.107 E(IMPR)=186.467 E(VDW )=1327.851 E(ELEC)=-24974.077 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=63.913 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14995.108 E(kin)=3110.135 temperature=175.449 | | Etotal =-18105.243 grad(E)=21.051 E(BOND)=1425.327 E(ANGL)=916.374 | | E(DIHE)=2860.225 E(IMPR)=194.385 E(VDW )=1358.548 E(ELEC)=-24927.407 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=59.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.633 E(kin)=14.772 temperature=0.833 | | Etotal =30.735 grad(E)=0.127 E(BOND)=20.813 E(ANGL)=17.122 | | E(DIHE)=3.761 E(IMPR)=6.754 E(VDW )=17.449 E(ELEC)=41.692 | | E(HARM)=0.000 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=2.873 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14908.962 E(kin)=3127.416 temperature=176.424 | | Etotal =-18036.378 grad(E)=21.192 E(BOND)=1432.328 E(ANGL)=927.711 | | E(DIHE)=2864.465 E(IMPR)=196.449 E(VDW )=1303.333 E(ELEC)=-24830.395 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=61.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.828 E(kin)=24.579 temperature=1.387 | | Etotal =100.168 grad(E)=0.226 E(BOND)=22.531 E(ANGL)=25.800 | | E(DIHE)=7.273 E(IMPR)=9.304 E(VDW )=59.753 E(ELEC)=120.195 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=4.322 | | 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 774719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15095.997 E(kin)=3099.371 temperature=174.842 | | Etotal =-18195.368 grad(E)=20.805 E(BOND)=1444.830 E(ANGL)=922.811 | | E(DIHE)=2859.138 E(IMPR)=194.421 E(VDW )=1347.503 E(ELEC)=-25027.312 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=56.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15074.879 E(kin)=3108.905 temperature=175.379 | | Etotal =-18183.784 grad(E)=20.909 E(BOND)=1417.225 E(ANGL)=916.849 | | E(DIHE)=2856.113 E(IMPR)=197.760 E(VDW )=1350.268 E(ELEC)=-24994.887 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=63.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.464 E(kin)=18.757 temperature=1.058 | | Etotal =28.071 grad(E)=0.210 E(BOND)=21.510 E(ANGL)=21.821 | | E(DIHE)=3.789 E(IMPR)=10.973 E(VDW )=14.002 E(ELEC)=42.827 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=4.508 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14964.268 E(kin)=3121.246 temperature=176.076 | | Etotal =-18085.513 grad(E)=21.098 E(BOND)=1427.293 E(ANGL)=924.090 | | E(DIHE)=2861.681 E(IMPR)=196.886 E(VDW )=1318.978 E(ELEC)=-24885.226 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=62.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.161 E(kin)=24.417 temperature=1.377 | | Etotal =108.537 grad(E)=0.258 E(BOND)=23.309 E(ANGL)=25.074 | | E(DIHE)=7.453 E(IMPR)=9.911 E(VDW )=54.177 E(ELEC)=127.497 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=4.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15108.126 E(kin)=3118.886 temperature=175.942 | | Etotal =-18227.012 grad(E)=20.905 E(BOND)=1404.980 E(ANGL)=923.006 | | E(DIHE)=2858.521 E(IMPR)=195.830 E(VDW )=1322.359 E(ELEC)=-25000.929 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=62.354 | | 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)=-15098.469 E(kin)=3104.648 temperature=175.139 | | Etotal =-18203.117 grad(E)=20.822 E(BOND)=1407.956 E(ANGL)=918.304 | | E(DIHE)=2860.035 E(IMPR)=199.225 E(VDW )=1329.076 E(ELEC)=-24991.696 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=64.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.759 E(kin)=15.443 temperature=0.871 | | Etotal =17.955 grad(E)=0.188 E(BOND)=23.619 E(ANGL)=20.757 | | E(DIHE)=5.005 E(IMPR)=7.518 E(VDW )=12.159 E(ELEC)=27.860 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=6.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14997.818 E(kin)=3117.096 temperature=175.842 | | Etotal =-18114.914 grad(E)=21.029 E(BOND)=1422.459 E(ANGL)=922.643 | | E(DIHE)=2861.270 E(IMPR)=197.471 E(VDW )=1321.502 E(ELEC)=-24911.844 | | E(HARM)=0.000 E(CDIH)=8.884 E(NCS )=0.000 E(NOE )=62.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.287 E(kin)=23.631 temperature=1.333 | | Etotal =107.280 grad(E)=0.270 E(BOND)=24.841 E(ANGL)=24.198 | | E(DIHE)=6.960 E(IMPR)=9.425 E(VDW )=47.513 E(ELEC)=120.462 | | E(HARM)=0.000 E(CDIH)=1.937 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.00092 0.00806 -0.03337 ang. mom. [amu A/ps] : -38753.81435 -54347.50550 12892.38870 kin. ener. [Kcal/mol] : 0.41905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-15504.552 E(kin)=2692.862 temperature=151.910 | | Etotal =-18197.414 grad(E)=21.036 E(BOND)=1394.167 E(ANGL)=954.454 | | E(DIHE)=2858.521 E(IMPR)=204.793 E(VDW )=1322.359 E(ELEC)=-25000.929 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=62.354 | | 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 777903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15949.886 E(kin)=2682.217 temperature=151.309 | | Etotal =-18632.103 grad(E)=19.711 E(BOND)=1350.322 E(ANGL)=835.879 | | E(DIHE)=2863.461 E(IMPR)=176.008 E(VDW )=1336.047 E(ELEC)=-25268.597 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=66.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15788.259 E(kin)=2712.888 temperature=153.039 | | Etotal =-18501.147 grad(E)=20.005 E(BOND)=1339.571 E(ANGL)=871.435 | | E(DIHE)=2862.063 E(IMPR)=188.235 E(VDW )=1301.457 E(ELEC)=-25139.257 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=65.354 | | 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)=131.422 E(kin)=34.683 temperature=1.957 | | Etotal =108.419 grad(E)=0.364 E(BOND)=31.101 E(ANGL)=26.901 | | E(DIHE)=3.701 E(IMPR)=9.685 E(VDW )=20.043 E(ELEC)=71.903 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=6.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16092.414 E(kin)=2658.664 temperature=149.980 | | Etotal =-18751.078 grad(E)=19.550 E(BOND)=1370.865 E(ANGL)=833.257 | | E(DIHE)=2847.556 E(IMPR)=178.816 E(VDW )=1448.807 E(ELEC)=-25498.475 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=58.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16030.830 E(kin)=2676.032 temperature=150.960 | | Etotal =-18706.862 grad(E)=19.568 E(BOND)=1325.347 E(ANGL)=821.317 | | E(DIHE)=2856.584 E(IMPR)=178.702 E(VDW )=1417.906 E(ELEC)=-25376.694 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=60.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.008 E(kin)=17.319 temperature=0.977 | | Etotal =38.931 grad(E)=0.188 E(BOND)=23.248 E(ANGL)=14.051 | | E(DIHE)=4.988 E(IMPR)=6.921 E(VDW )=45.682 E(ELEC)=72.701 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15909.545 E(kin)=2694.460 temperature=152.000 | | Etotal =-18604.005 grad(E)=19.787 E(BOND)=1332.459 E(ANGL)=846.376 | | E(DIHE)=2859.324 E(IMPR)=183.468 E(VDW )=1359.682 E(ELEC)=-25257.975 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=62.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.264 E(kin)=33.031 temperature=1.863 | | Etotal =131.206 grad(E)=0.363 E(BOND)=28.363 E(ANGL)=32.992 | | E(DIHE)=5.176 E(IMPR)=9.673 E(VDW )=68.076 E(ELEC)=139.003 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=6.321 | | 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 780598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16097.858 E(kin)=2689.435 temperature=151.716 | | Etotal =-18787.293 grad(E)=19.190 E(BOND)=1319.100 E(ANGL)=825.477 | | E(DIHE)=2860.024 E(IMPR)=172.720 E(VDW )=1464.259 E(ELEC)=-25495.795 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=60.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16103.513 E(kin)=2659.909 temperature=150.051 | | Etotal =-18763.423 grad(E)=19.420 E(BOND)=1317.616 E(ANGL)=821.011 | | E(DIHE)=2851.514 E(IMPR)=174.793 E(VDW )=1485.502 E(ELEC)=-25483.696 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=62.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.535 E(kin)=20.186 temperature=1.139 | | Etotal =20.392 grad(E)=0.177 E(BOND)=26.286 E(ANGL)=14.644 | | E(DIHE)=4.356 E(IMPR)=6.481 E(VDW )=13.385 E(ELEC)=24.328 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15974.201 E(kin)=2682.943 temperature=151.350 | | Etotal =-18657.144 grad(E)=19.664 E(BOND)=1327.511 E(ANGL)=837.921 | | E(DIHE)=2856.720 E(IMPR)=180.576 E(VDW )=1401.622 E(ELEC)=-25333.215 | | E(HARM)=0.000 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=62.619 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.368 E(kin)=33.592 temperature=1.895 | | Etotal =131.388 grad(E)=0.358 E(BOND)=28.558 E(ANGL)=30.662 | | E(DIHE)=6.144 E(IMPR)=9.649 E(VDW )=81.653 E(ELEC)=156.207 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=5.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16160.916 E(kin)=2649.303 temperature=149.452 | | Etotal =-18810.219 grad(E)=19.423 E(BOND)=1325.283 E(ANGL)=837.722 | | E(DIHE)=2844.336 E(IMPR)=181.068 E(VDW )=1402.738 E(ELEC)=-25469.217 | | E(HARM)=0.000 E(CDIH)=10.445 E(NCS )=0.000 E(NOE )=57.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16112.992 E(kin)=2666.374 temperature=150.415 | | Etotal =-18779.366 grad(E)=19.402 E(BOND)=1310.130 E(ANGL)=818.271 | | E(DIHE)=2852.043 E(IMPR)=174.935 E(VDW )=1420.017 E(ELEC)=-25424.668 | | E(HARM)=0.000 E(CDIH)=8.990 E(NCS )=0.000 E(NOE )=60.916 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.574 E(kin)=19.482 temperature=1.099 | | Etotal =35.988 grad(E)=0.129 E(BOND)=27.288 E(ANGL)=12.827 | | E(DIHE)=4.289 E(IMPR)=5.772 E(VDW )=16.571 E(ELEC)=26.477 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16008.899 E(kin)=2678.801 temperature=151.116 | | Etotal =-18687.699 grad(E)=19.599 E(BOND)=1323.166 E(ANGL)=833.008 | | E(DIHE)=2855.551 E(IMPR)=179.166 E(VDW )=1406.221 E(ELEC)=-25356.079 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=62.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.796 E(kin)=31.507 temperature=1.777 | | Etotal =126.774 grad(E)=0.337 E(BOND)=29.232 E(ANGL)=28.612 | | E(DIHE)=6.083 E(IMPR)=9.172 E(VDW )=71.642 E(ELEC)=141.577 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=5.226 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.00345 -0.00154 -0.02008 ang. mom. [amu A/ps] : 150770.28482-136787.03440 50462.42443 kin. ener. [Kcal/mol] : 0.14834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-16554.322 E(kin)=2221.793 temperature=125.336 | | Etotal =-18776.115 grad(E)=19.604 E(BOND)=1325.283 E(ANGL)=866.053 | | E(DIHE)=2844.336 E(IMPR)=186.841 E(VDW )=1402.738 E(ELEC)=-25469.217 | | E(HARM)=0.000 E(CDIH)=10.445 E(NCS )=0.000 E(NOE )=57.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17001.271 E(kin)=2222.136 temperature=125.355 | | Etotal =-19223.407 grad(E)=18.071 E(BOND)=1255.032 E(ANGL)=735.110 | | E(DIHE)=2859.827 E(IMPR)=161.296 E(VDW )=1486.873 E(ELEC)=-25788.392 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=59.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16846.001 E(kin)=2269.825 temperature=128.045 | | Etotal =-19115.826 grad(E)=18.328 E(BOND)=1240.154 E(ANGL)=754.073 | | E(DIHE)=2852.455 E(IMPR)=161.638 E(VDW )=1414.735 E(ELEC)=-25609.400 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=61.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.851 E(kin)=35.676 temperature=2.013 | | Etotal =107.285 grad(E)=0.327 E(BOND)=30.484 E(ANGL)=23.542 | | E(DIHE)=4.963 E(IMPR)=8.803 E(VDW )=31.831 E(ELEC)=95.203 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=3.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17123.857 E(kin)=2237.817 temperature=126.240 | | Etotal =-19361.674 grad(E)=17.756 E(BOND)=1254.825 E(ANGL)=722.084 | | E(DIHE)=2849.684 E(IMPR)=146.984 E(VDW )=1581.426 E(ELEC)=-25988.978 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=61.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17084.171 E(kin)=2230.953 temperature=125.852 | | Etotal =-19315.125 grad(E)=17.882 E(BOND)=1219.737 E(ANGL)=719.325 | | E(DIHE)=2852.150 E(IMPR)=157.283 E(VDW )=1543.799 E(ELEC)=-25876.914 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=61.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.272 E(kin)=18.083 temperature=1.020 | | Etotal =32.108 grad(E)=0.167 E(BOND)=27.249 E(ANGL)=11.002 | | E(DIHE)=3.382 E(IMPR)=7.836 E(VDW )=31.954 E(ELEC)=62.081 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=2.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16965.086 E(kin)=2250.389 temperature=126.949 | | Etotal =-19215.475 grad(E)=18.105 E(BOND)=1229.945 E(ANGL)=736.699 | | E(DIHE)=2852.302 E(IMPR)=159.460 E(VDW )=1479.267 E(ELEC)=-25743.157 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=61.327 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.817 E(kin)=34.317 temperature=1.936 | | Etotal =127.281 grad(E)=0.342 E(BOND)=30.661 E(ANGL)=25.288 | | E(DIHE)=4.249 E(IMPR)=8.614 E(VDW )=71.983 E(ELEC)=156.044 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=3.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17136.857 E(kin)=2192.950 temperature=123.709 | | Etotal =-19329.807 grad(E)=17.815 E(BOND)=1242.852 E(ANGL)=711.174 | | E(DIHE)=2851.305 E(IMPR)=157.785 E(VDW )=1567.740 E(ELEC)=-25930.026 | | E(HARM)=0.000 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=59.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17149.949 E(kin)=2216.555 temperature=125.040 | | Etotal =-19366.504 grad(E)=17.733 E(BOND)=1220.028 E(ANGL)=710.671 | | E(DIHE)=2848.265 E(IMPR)=159.414 E(VDW )=1591.752 E(ELEC)=-25964.497 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=58.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.939 E(kin)=17.498 temperature=0.987 | | Etotal =18.229 grad(E)=0.150 E(BOND)=28.757 E(ANGL)=12.338 | | E(DIHE)=3.904 E(IMPR)=6.210 E(VDW )=17.225 E(ELEC)=32.474 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=2.902 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17026.707 E(kin)=2239.111 temperature=126.313 | | Etotal =-19265.818 grad(E)=17.981 E(BOND)=1226.640 E(ANGL)=728.023 | | E(DIHE)=2850.957 E(IMPR)=159.445 E(VDW )=1516.762 E(ELEC)=-25816.937 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=60.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.643 E(kin)=33.787 temperature=1.906 | | Etotal =126.411 grad(E)=0.341 E(BOND)=30.401 E(ANGL)=25.052 | | E(DIHE)=4.554 E(IMPR)=7.894 E(VDW )=79.781 E(ELEC)=165.746 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=3.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17116.518 E(kin)=2226.862 temperature=125.622 | | Etotal =-19343.380 grad(E)=17.983 E(BOND)=1229.741 E(ANGL)=715.259 | | E(DIHE)=2852.616 E(IMPR)=163.736 E(VDW )=1480.605 E(ELEC)=-25854.352 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=60.608 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17115.836 E(kin)=2214.545 temperature=124.927 | | Etotal =-19330.382 grad(E)=17.796 E(BOND)=1214.871 E(ANGL)=716.747 | | E(DIHE)=2855.110 E(IMPR)=157.705 E(VDW )=1501.015 E(ELEC)=-25844.702 | | E(HARM)=0.000 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=59.618 | | 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)=5.837 E(kin)=12.545 temperature=0.708 | | Etotal =11.986 grad(E)=0.130 E(BOND)=29.010 E(ANGL)=11.910 | | E(DIHE)=2.984 E(IMPR)=4.771 E(VDW )=33.157 E(ELEC)=38.100 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17048.989 E(kin)=2232.970 temperature=125.966 | | Etotal =-19281.959 grad(E)=17.935 E(BOND)=1223.698 E(ANGL)=725.204 | | E(DIHE)=2851.995 E(IMPR)=159.010 E(VDW )=1512.825 E(ELEC)=-25823.878 | | E(HARM)=0.000 E(CDIH)=9.025 E(NCS )=0.000 E(NOE )=60.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.573 E(kin)=31.759 temperature=1.792 | | Etotal =113.148 grad(E)=0.313 E(BOND)=30.488 E(ANGL)=23.022 | | E(DIHE)=4.584 E(IMPR)=7.280 E(VDW )=71.380 E(ELEC)=145.297 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.00984 0.01196 -0.01727 ang. mom. [amu A/ps] : -20125.82496 161203.81760 -80014.65991 kin. ener. [Kcal/mol] : 0.19123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-17539.478 E(kin)=1781.554 temperature=100.501 | | Etotal =-19321.032 grad(E)=18.096 E(BOND)=1229.741 E(ANGL)=737.607 | | E(DIHE)=2852.616 E(IMPR)=163.736 E(VDW )=1480.605 E(ELEC)=-25854.352 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=60.608 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18050.486 E(kin)=1785.308 temperature=100.713 | | Etotal =-19835.794 grad(E)=16.083 E(BOND)=1149.336 E(ANGL)=633.296 | | E(DIHE)=2841.280 E(IMPR)=131.168 E(VDW )=1571.064 E(ELEC)=-26232.707 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=61.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17847.909 E(kin)=1834.497 temperature=103.488 | | Etotal =-19682.406 grad(E)=16.584 E(BOND)=1127.782 E(ANGL)=650.547 | | E(DIHE)=2843.286 E(IMPR)=146.497 E(VDW )=1486.666 E(ELEC)=-26005.670 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=58.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.255 E(kin)=31.250 temperature=1.763 | | Etotal =135.453 grad(E)=0.440 E(BOND)=27.697 E(ANGL)=27.290 | | E(DIHE)=4.741 E(IMPR)=5.510 E(VDW )=37.969 E(ELEC)=117.887 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18126.513 E(kin)=1774.694 temperature=100.114 | | Etotal =-19901.206 grad(E)=15.753 E(BOND)=1141.705 E(ANGL)=622.741 | | E(DIHE)=2844.937 E(IMPR)=132.070 E(VDW )=1672.794 E(ELEC)=-26385.254 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=63.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18088.941 E(kin)=1781.243 temperature=100.483 | | Etotal =-19870.184 grad(E)=16.054 E(BOND)=1112.504 E(ANGL)=621.278 | | E(DIHE)=2841.988 E(IMPR)=139.661 E(VDW )=1636.152 E(ELEC)=-26287.303 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=57.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.801 E(kin)=16.095 temperature=0.908 | | Etotal =29.043 grad(E)=0.232 E(BOND)=22.971 E(ANGL)=13.418 | | E(DIHE)=3.104 E(IMPR)=4.078 E(VDW )=22.986 E(ELEC)=50.914 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=2.490 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17968.425 E(kin)=1807.870 temperature=101.986 | | Etotal =-19776.295 grad(E)=16.319 E(BOND)=1120.143 E(ANGL)=635.912 | | E(DIHE)=2842.637 E(IMPR)=143.079 E(VDW )=1561.409 E(ELEC)=-26146.486 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=58.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.437 E(kin)=36.425 temperature=2.055 | | Etotal =135.686 grad(E)=0.440 E(BOND)=26.566 E(ANGL)=26.011 | | E(DIHE)=4.059 E(IMPR)=5.931 E(VDW )=81.065 E(ELEC)=167.553 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=2.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18113.934 E(kin)=1784.457 temperature=100.665 | | Etotal =-19898.391 grad(E)=16.030 E(BOND)=1129.363 E(ANGL)=614.342 | | E(DIHE)=2852.048 E(IMPR)=133.030 E(VDW )=1629.024 E(ELEC)=-26324.957 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=59.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18116.999 E(kin)=1771.905 temperature=99.957 | | Etotal =-19888.904 grad(E)=16.000 E(BOND)=1112.976 E(ANGL)=614.852 | | E(DIHE)=2844.788 E(IMPR)=138.059 E(VDW )=1653.846 E(ELEC)=-26320.781 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=59.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.125 E(kin)=13.433 temperature=0.758 | | Etotal =16.307 grad(E)=0.171 E(BOND)=17.553 E(ANGL)=12.608 | | E(DIHE)=2.786 E(IMPR)=4.928 E(VDW )=21.178 E(ELEC)=33.987 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=2.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18017.950 E(kin)=1795.882 temperature=101.309 | | Etotal =-19813.832 grad(E)=16.213 E(BOND)=1117.754 E(ANGL)=628.892 | | E(DIHE)=2843.354 E(IMPR)=141.405 E(VDW )=1592.221 E(ELEC)=-26204.584 | | E(HARM)=0.000 E(CDIH)=8.433 E(NCS )=0.000 E(NOE )=58.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.545 E(kin)=35.102 temperature=1.980 | | Etotal =123.208 grad(E)=0.402 E(BOND)=24.179 E(ANGL)=24.548 | | E(DIHE)=3.821 E(IMPR)=6.095 E(VDW )=80.183 E(ELEC)=160.785 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=2.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18106.798 E(kin)=1774.400 temperature=100.097 | | Etotal =-19881.197 grad(E)=16.156 E(BOND)=1117.211 E(ANGL)=645.478 | | E(DIHE)=2841.766 E(IMPR)=141.813 E(VDW )=1617.793 E(ELEC)=-26317.550 | | E(HARM)=0.000 E(CDIH)=10.981 E(NCS )=0.000 E(NOE )=61.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18111.307 E(kin)=1771.756 temperature=99.948 | | Etotal =-19883.063 grad(E)=16.014 E(BOND)=1105.211 E(ANGL)=621.422 | | E(DIHE)=2848.801 E(IMPR)=135.059 E(VDW )=1607.220 E(ELEC)=-26269.675 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=59.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.361 E(kin)=11.323 temperature=0.639 | | Etotal =15.092 grad(E)=0.160 E(BOND)=21.048 E(ANGL)=12.443 | | E(DIHE)=3.168 E(IMPR)=5.265 E(VDW )=12.856 E(ELEC)=30.942 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=2.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18041.289 E(kin)=1789.850 temperature=100.969 | | Etotal =-19831.139 grad(E)=16.163 E(BOND)=1114.618 E(ANGL)=627.025 | | E(DIHE)=2844.716 E(IMPR)=139.819 E(VDW )=1595.971 E(ELEC)=-26220.857 | | E(HARM)=0.000 E(CDIH)=8.613 E(NCS )=0.000 E(NOE )=58.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.424 E(kin)=32.639 temperature=1.841 | | Etotal =111.089 grad(E)=0.367 E(BOND)=24.057 E(ANGL)=22.386 | | E(DIHE)=4.362 E(IMPR)=6.507 E(VDW )=70.039 E(ELEC)=142.908 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.01397 -0.01671 0.02243 ang. mom. [amu A/ps] : 67260.22667 13773.97869 -28444.98328 kin. ener. [Kcal/mol] : 0.34728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-18557.203 E(kin)=1323.995 temperature=74.689 | | Etotal =-19881.197 grad(E)=16.156 E(BOND)=1117.211 E(ANGL)=645.478 | | E(DIHE)=2841.766 E(IMPR)=141.813 E(VDW )=1617.793 E(ELEC)=-26317.550 | | E(HARM)=0.000 E(CDIH)=10.981 E(NCS )=0.000 E(NOE )=61.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19011.573 E(kin)=1358.399 temperature=76.630 | | Etotal =-20369.972 grad(E)=14.039 E(BOND)=1025.587 E(ANGL)=505.584 | | E(DIHE)=2847.946 E(IMPR)=115.122 E(VDW )=1652.455 E(ELEC)=-26582.857 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=59.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18835.489 E(kin)=1385.170 temperature=78.140 | | Etotal =-20220.659 grad(E)=14.526 E(BOND)=1027.862 E(ANGL)=547.385 | | E(DIHE)=2850.032 E(IMPR)=119.883 E(VDW )=1591.782 E(ELEC)=-26423.262 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=57.586 | | 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)=139.545 E(kin)=30.288 temperature=1.709 | | Etotal =119.982 grad(E)=0.485 E(BOND)=29.352 E(ANGL)=25.415 | | E(DIHE)=2.988 E(IMPR)=7.698 E(VDW )=24.292 E(ELEC)=82.897 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19091.711 E(kin)=1333.717 temperature=75.238 | | Etotal =-20425.428 grad(E)=13.728 E(BOND)=1028.605 E(ANGL)=510.588 | | E(DIHE)=2845.883 E(IMPR)=112.738 E(VDW )=1753.814 E(ELEC)=-26739.805 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=56.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19053.148 E(kin)=1338.513 temperature=75.508 | | Etotal =-20391.662 grad(E)=13.970 E(BOND)=1011.591 E(ANGL)=517.810 | | E(DIHE)=2843.586 E(IMPR)=114.237 E(VDW )=1729.120 E(ELEC)=-26673.092 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=58.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.512 E(kin)=11.640 temperature=0.657 | | Etotal =22.786 grad(E)=0.194 E(BOND)=19.972 E(ANGL)=10.132 | | E(DIHE)=2.967 E(IMPR)=3.884 E(VDW )=28.338 E(ELEC)=48.826 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=2.913 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18944.319 E(kin)=1361.842 temperature=76.824 | | Etotal =-20306.160 grad(E)=14.248 E(BOND)=1019.726 E(ANGL)=532.598 | | E(DIHE)=2846.809 E(IMPR)=117.060 E(VDW )=1660.451 E(ELEC)=-26548.177 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=58.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.549 E(kin)=32.720 temperature=1.846 | | Etotal =121.523 grad(E)=0.463 E(BOND)=26.389 E(ANGL)=24.351 | | E(DIHE)=4.388 E(IMPR)=6.719 E(VDW )=73.566 E(ELEC)=142.238 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=3.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19090.410 E(kin)=1329.170 temperature=74.981 | | Etotal =-20419.581 grad(E)=13.903 E(BOND)=1030.013 E(ANGL)=522.504 | | E(DIHE)=2837.167 E(IMPR)=109.328 E(VDW )=1661.633 E(ELEC)=-26644.826 | | E(HARM)=0.000 E(CDIH)=8.612 E(NCS )=0.000 E(NOE )=55.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19092.454 E(kin)=1329.383 temperature=74.993 | | Etotal =-20421.837 grad(E)=13.863 E(BOND)=1001.611 E(ANGL)=522.017 | | E(DIHE)=2840.988 E(IMPR)=113.812 E(VDW )=1714.756 E(ELEC)=-26677.543 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=55.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.658 E(kin)=7.885 temperature=0.445 | | Etotal =9.407 grad(E)=0.106 E(BOND)=20.443 E(ANGL)=8.065 | | E(DIHE)=3.559 E(IMPR)=4.014 E(VDW )=23.089 E(ELEC)=32.208 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=1.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18993.697 E(kin)=1351.022 temperature=76.214 | | Etotal =-20344.719 grad(E)=14.120 E(BOND)=1013.688 E(ANGL)=529.071 | | E(DIHE)=2844.869 E(IMPR)=115.977 E(VDW )=1678.553 E(ELEC)=-26591.299 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=57.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.287 E(kin)=31.122 temperature=1.756 | | Etotal =113.351 grad(E)=0.424 E(BOND)=26.009 E(ANGL)=21.021 | | E(DIHE)=4.958 E(IMPR)=6.149 E(VDW )=66.641 E(ELEC)=132.486 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=2.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19043.923 E(kin)=1335.403 temperature=75.333 | | Etotal =-20379.326 grad(E)=13.996 E(BOND)=1014.383 E(ANGL)=536.257 | | E(DIHE)=2837.079 E(IMPR)=116.225 E(VDW )=1620.079 E(ELEC)=-26566.519 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=55.470 | | 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)=-19066.695 E(kin)=1323.968 temperature=74.688 | | Etotal =-20390.664 grad(E)=13.921 E(BOND)=1000.355 E(ANGL)=528.000 | | E(DIHE)=2835.993 E(IMPR)=114.806 E(VDW )=1618.271 E(ELEC)=-26551.335 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=56.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.590 E(kin)=8.119 temperature=0.458 | | Etotal =19.580 grad(E)=0.116 E(BOND)=19.327 E(ANGL)=6.199 | | E(DIHE)=2.751 E(IMPR)=2.581 E(VDW )=11.788 E(ELEC)=27.289 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=1.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19011.947 E(kin)=1344.259 temperature=75.832 | | Etotal =-20356.205 grad(E)=14.070 E(BOND)=1010.355 E(ANGL)=528.803 | | E(DIHE)=2842.650 E(IMPR)=115.685 E(VDW )=1663.482 E(ELEC)=-26581.308 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=56.887 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.045 E(kin)=29.668 temperature=1.674 | | Etotal =100.638 grad(E)=0.381 E(BOND)=25.181 E(ANGL)=18.472 | | E(DIHE)=5.925 E(IMPR)=5.503 E(VDW )=63.615 E(ELEC)=116.834 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=2.699 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : -0.00816 -0.00398 -0.02852 ang. mom. [amu A/ps] : -74890.99199 -47299.36793 -40808.28436 kin. ener. [Kcal/mol] : 0.31835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-19504.990 E(kin)=874.335 temperature=49.323 | | Etotal =-20379.326 grad(E)=13.996 E(BOND)=1014.383 E(ANGL)=536.257 | | E(DIHE)=2837.079 E(IMPR)=116.225 E(VDW )=1620.079 E(ELEC)=-26566.519 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=55.470 | | 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 795325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19974.516 E(kin)=905.658 temperature=51.090 | | Etotal =-20880.174 grad(E)=11.425 E(BOND)=903.742 E(ANGL)=422.495 | | E(DIHE)=2830.683 E(IMPR)=93.429 E(VDW )=1674.027 E(ELEC)=-26869.101 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=56.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19799.663 E(kin)=943.902 temperature=53.247 | | Etotal =-20743.564 grad(E)=11.887 E(BOND)=911.363 E(ANGL)=447.294 | | E(DIHE)=2832.679 E(IMPR)=97.764 E(VDW )=1618.967 E(ELEC)=-26713.885 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=55.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.440 E(kin)=34.337 temperature=1.937 | | Etotal =122.543 grad(E)=0.601 E(BOND)=24.245 E(ANGL)=24.344 | | E(DIHE)=3.179 E(IMPR)=3.687 E(VDW )=24.908 E(ELEC)=98.765 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=1.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20048.638 E(kin)=889.470 temperature=50.177 | | Etotal =-20938.108 grad(E)=10.993 E(BOND)=915.401 E(ANGL)=397.100 | | E(DIHE)=2835.344 E(IMPR)=90.590 E(VDW )=1794.106 E(ELEC)=-27030.925 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=54.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20017.630 E(kin)=894.687 temperature=50.471 | | Etotal =-20912.317 grad(E)=11.230 E(BOND)=895.247 E(ANGL)=420.585 | | E(DIHE)=2831.029 E(IMPR)=94.452 E(VDW )=1748.407 E(ELEC)=-26965.069 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=56.323 | | 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)=18.801 E(kin)=14.641 temperature=0.826 | | Etotal =21.962 grad(E)=0.292 E(BOND)=16.917 E(ANGL)=11.866 | | E(DIHE)=3.181 E(IMPR)=2.901 E(VDW )=36.372 E(ELEC)=53.750 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=1.557 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19908.646 E(kin)=919.294 temperature=51.859 | | Etotal =-20827.941 grad(E)=11.558 E(BOND)=903.305 E(ANGL)=433.939 | | E(DIHE)=2831.854 E(IMPR)=96.108 E(VDW )=1683.687 E(ELEC)=-26839.477 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=55.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.434 E(kin)=36.086 temperature=2.036 | | Etotal =121.938 grad(E)=0.575 E(BOND)=22.404 E(ANGL)=23.346 | | E(DIHE)=3.285 E(IMPR)=3.708 E(VDW )=71.836 E(ELEC)=148.644 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=1.440 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 797313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20065.098 E(kin)=899.656 temperature=50.751 | | Etotal =-20964.754 grad(E)=10.967 E(BOND)=903.062 E(ANGL)=398.527 | | E(DIHE)=2834.363 E(IMPR)=88.368 E(VDW )=1818.633 E(ELEC)=-27069.046 | | E(HARM)=0.000 E(CDIH)=6.481 E(NCS )=0.000 E(NOE )=54.858 | | 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)=-20060.832 E(kin)=888.762 temperature=50.137 | | Etotal =-20949.594 grad(E)=11.100 E(BOND)=898.210 E(ANGL)=410.450 | | E(DIHE)=2834.391 E(IMPR)=91.446 E(VDW )=1820.859 E(ELEC)=-27067.673 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=56.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.410 E(kin)=10.939 temperature=0.617 | | Etotal =10.898 grad(E)=0.166 E(BOND)=15.844 E(ANGL)=7.789 | | E(DIHE)=1.628 E(IMPR)=2.635 E(VDW )=8.117 E(ELEC)=19.476 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=1.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19959.375 E(kin)=909.117 temperature=51.285 | | Etotal =-20868.492 grad(E)=11.406 E(BOND)=901.606 E(ANGL)=426.110 | | E(DIHE)=2832.700 E(IMPR)=94.554 E(VDW )=1729.411 E(ELEC)=-26915.543 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=56.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.280 E(kin)=33.394 temperature=1.884 | | Etotal =115.069 grad(E)=0.526 E(BOND)=20.593 E(ANGL)=22.499 | | E(DIHE)=3.084 E(IMPR)=4.039 E(VDW )=87.427 E(ELEC)=162.568 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20043.872 E(kin)=866.197 temperature=48.864 | | Etotal =-20910.069 grad(E)=11.490 E(BOND)=919.235 E(ANGL)=440.078 | | E(DIHE)=2829.397 E(IMPR)=98.403 E(VDW )=1755.795 E(ELEC)=-27019.030 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=56.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20063.526 E(kin)=883.391 temperature=49.834 | | Etotal =-20946.916 grad(E)=11.104 E(BOND)=893.982 E(ANGL)=417.633 | | E(DIHE)=2832.529 E(IMPR)=91.755 E(VDW )=1757.914 E(ELEC)=-27002.545 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=55.390 | | 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)=8.897 E(kin)=8.859 temperature=0.500 | | Etotal =14.190 grad(E)=0.138 E(BOND)=14.898 E(ANGL)=8.674 | | E(DIHE)=2.301 E(IMPR)=3.762 E(VDW )=21.462 E(ELEC)=24.364 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=2.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19985.413 E(kin)=902.685 temperature=50.922 | | Etotal =-20888.098 grad(E)=11.330 E(BOND)=899.700 E(ANGL)=423.990 | | E(DIHE)=2832.657 E(IMPR)=93.854 E(VDW )=1736.537 E(ELEC)=-26937.293 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=55.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.287 E(kin)=31.307 temperature=1.766 | | Etotal =105.519 grad(E)=0.479 E(BOND)=19.607 E(ANGL)=20.296 | | E(DIHE)=2.909 E(IMPR)=4.152 E(VDW )=77.461 E(ELEC)=146.250 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 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: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 SELRPN: 979 atoms have been selected out of 5947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 SELRPN: 5947 atoms have been selected out of 5947 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: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 SELRPN: 10 atoms have been selected out of 5947 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: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 SELRPN: 7 atoms have been selected out of 5947 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: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 SELRPN: 12 atoms have been selected out of 5947 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: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 SELRPN: 5 atoms have been selected out of 5947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 119 atoms have been selected out of 5947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 SELRPN: 124 atoms have been selected out of 5947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5947 atoms have been selected out of 5947 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= 17841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 velocity [A/ps] : 0.01070 0.00863 -0.00765 ang. mom. [amu A/ps] : 45974.39250 -78624.96177 66673.67572 kin. ener. [Kcal/mol] : 0.08791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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)=-20465.455 E(kin)=444.614 temperature=25.082 | | Etotal =-20910.069 grad(E)=11.490 E(BOND)=919.235 E(ANGL)=440.078 | | E(DIHE)=2829.397 E(IMPR)=98.403 E(VDW )=1755.795 E(ELEC)=-27019.030 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=56.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20952.055 E(kin)=460.417 temperature=25.973 | | Etotal =-21412.472 grad(E)=8.002 E(BOND)=804.887 E(ANGL)=322.359 | | E(DIHE)=2826.925 E(IMPR)=71.110 E(VDW )=1815.896 E(ELEC)=-27314.178 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=55.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20776.595 E(kin)=502.498 temperature=28.347 | | Etotal =-21279.093 grad(E)=8.685 E(BOND)=808.998 E(ANGL)=347.874 | | E(DIHE)=2829.817 E(IMPR)=77.090 E(VDW )=1743.793 E(ELEC)=-27145.980 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=52.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.608 E(kin)=34.268 temperature=1.933 | | Etotal =119.258 grad(E)=0.756 E(BOND)=20.226 E(ANGL)=21.227 | | E(DIHE)=2.593 E(IMPR)=6.018 E(VDW )=32.391 E(ELEC)=97.811 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=1.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21018.516 E(kin)=448.936 temperature=25.325 | | Etotal =-21467.452 grad(E)=7.485 E(BOND)=799.896 E(ANGL)=314.818 | | E(DIHE)=2828.449 E(IMPR)=71.501 E(VDW )=1860.170 E(ELEC)=-27399.339 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=51.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20987.572 E(kin)=450.810 temperature=25.431 | | Etotal =-21438.382 grad(E)=7.827 E(BOND)=793.782 E(ANGL)=319.540 | | E(DIHE)=2826.106 E(IMPR)=73.113 E(VDW )=1856.995 E(ELEC)=-27368.423 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=54.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.859 E(kin)=9.472 temperature=0.534 | | Etotal =20.648 grad(E)=0.281 E(BOND)=12.953 E(ANGL)=6.706 | | E(DIHE)=1.258 E(IMPR)=1.364 E(VDW )=20.878 E(ELEC)=40.093 | | E(HARM)=0.000 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20882.084 E(kin)=476.654 temperature=26.889 | | Etotal =-21358.738 grad(E)=8.256 E(BOND)=801.390 E(ANGL)=333.707 | | E(DIHE)=2827.962 E(IMPR)=75.102 E(VDW )=1800.394 E(ELEC)=-27257.201 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=53.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.501 E(kin)=36.054 temperature=2.034 | | Etotal =116.909 grad(E)=0.714 E(BOND)=18.609 E(ANGL)=21.177 | | E(DIHE)=2.756 E(IMPR)=4.795 E(VDW )=62.819 E(ELEC)=134.006 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21015.818 E(kin)=447.154 temperature=25.225 | | Etotal =-21462.972 grad(E)=7.702 E(BOND)=790.787 E(ANGL)=320.567 | | E(DIHE)=2823.648 E(IMPR)=71.401 E(VDW )=1799.322 E(ELEC)=-27329.655 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=54.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21020.336 E(kin)=442.977 temperature=24.989 | | Etotal =-21463.313 grad(E)=7.695 E(BOND)=787.420 E(ANGL)=320.144 | | E(DIHE)=2825.701 E(IMPR)=73.013 E(VDW )=1840.341 E(ELEC)=-27370.106 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=54.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.197 E(kin)=5.904 temperature=0.333 | | Etotal =6.221 grad(E)=0.144 E(BOND)=11.953 E(ANGL)=5.366 | | E(DIHE)=2.503 E(IMPR)=1.586 E(VDW )=23.374 E(ELEC)=27.600 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=1.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20928.168 E(kin)=465.428 temperature=26.256 | | Etotal =-21393.596 grad(E)=8.069 E(BOND)=796.734 E(ANGL)=329.186 | | E(DIHE)=2827.208 E(IMPR)=74.405 E(VDW )=1813.710 E(ELEC)=-27294.836 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=54.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.662 E(kin)=33.619 temperature=1.897 | | Etotal =107.494 grad(E)=0.645 E(BOND)=17.941 E(ANGL)=18.694 | | E(DIHE)=2.879 E(IMPR)=4.140 E(VDW )=56.281 E(ELEC)=122.713 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20983.838 E(kin)=434.717 temperature=24.523 | | Etotal =-21418.556 grad(E)=8.091 E(BOND)=801.435 E(ANGL)=338.997 | | E(DIHE)=2823.326 E(IMPR)=74.545 E(VDW )=1786.346 E(ELEC)=-27304.334 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=55.196 | | 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)=-21002.161 E(kin)=439.177 temperature=24.775 | | Etotal =-21441.338 grad(E)=7.775 E(BOND)=785.355 E(ANGL)=325.538 | | E(DIHE)=2825.006 E(IMPR)=72.597 E(VDW )=1789.722 E(ELEC)=-27299.716 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=54.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.920 E(kin)=4.449 temperature=0.251 | | Etotal =11.473 grad(E)=0.145 E(BOND)=11.182 E(ANGL)=5.242 | | E(DIHE)=1.904 E(IMPR)=1.813 E(VDW )=6.033 E(ELEC)=16.732 | | E(HARM)=0.000 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=0.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20946.666 E(kin)=458.866 temperature=25.886 | | Etotal =-21405.532 grad(E)=7.995 E(BOND)=793.889 E(ANGL)=328.274 | | E(DIHE)=2826.658 E(IMPR)=73.953 E(VDW )=1807.713 E(ELEC)=-27296.056 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=54.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.549 E(kin)=31.334 temperature=1.768 | | Etotal =95.533 grad(E)=0.578 E(BOND)=17.232 E(ANGL)=16.476 | | E(DIHE)=2.834 E(IMPR)=3.780 E(VDW )=49.926 E(ELEC)=106.622 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=1.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.99975 34.41789 14.22380 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= 17841 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21418.556 grad(E)=8.091 E(BOND)=801.435 E(ANGL)=338.997 | | E(DIHE)=2823.326 E(IMPR)=74.545 E(VDW )=1786.346 E(ELEC)=-27304.334 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=55.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21426.527 grad(E)=7.854 E(BOND)=797.721 E(ANGL)=335.496 | | E(DIHE)=2823.312 E(IMPR)=73.883 E(VDW )=1786.245 E(ELEC)=-27304.286 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=55.191 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21487.575 grad(E)=5.858 E(BOND)=768.341 E(ANGL)=309.188 | | E(DIHE)=2823.215 E(IMPR)=69.224 E(VDW )=1785.409 E(ELEC)=-27303.855 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=55.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.225 grad(E)=4.396 E(BOND)=725.559 E(ANGL)=284.855 | | E(DIHE)=2823.232 E(IMPR)=68.213 E(VDW )=1783.852 E(ELEC)=-27302.696 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=55.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.915 grad(E)=6.855 E(BOND)=700.495 E(ANGL)=277.351 | | E(DIHE)=2823.134 E(IMPR)=80.988 E(VDW )=1781.282 E(ELEC)=-27300.864 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=54.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21583.475 grad(E)=4.370 E(BOND)=706.457 E(ANGL)=279.176 | | E(DIHE)=2823.135 E(IMPR)=66.447 E(VDW )=1782.081 E(ELEC)=-27301.468 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=54.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.791 grad(E)=2.356 E(BOND)=690.776 E(ANGL)=270.473 | | E(DIHE)=2822.873 E(IMPR)=59.310 E(VDW )=1779.364 E(ELEC)=-27300.282 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=54.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21618.771 grad(E)=2.773 E(BOND)=689.507 E(ANGL)=269.289 | | E(DIHE)=2822.830 E(IMPR)=60.187 E(VDW )=1778.596 E(ELEC)=-27299.916 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=54.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.295 grad(E)=2.901 E(BOND)=684.598 E(ANGL)=266.220 | | E(DIHE)=2822.453 E(IMPR)=59.335 E(VDW )=1776.458 E(ELEC)=-27300.965 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=55.004 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21631.474 grad(E)=2.576 E(BOND)=684.889 E(ANGL)=266.384 | | E(DIHE)=2822.483 E(IMPR)=58.333 E(VDW )=1776.677 E(ELEC)=-27300.853 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=54.998 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.029 grad(E)=2.403 E(BOND)=680.247 E(ANGL)=263.052 | | E(DIHE)=2822.464 E(IMPR)=58.461 E(VDW )=1774.437 E(ELEC)=-27303.230 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=55.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21644.299 grad(E)=2.776 E(BOND)=679.853 E(ANGL)=262.709 | | E(DIHE)=2822.467 E(IMPR)=59.690 E(VDW )=1774.076 E(ELEC)=-27303.633 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=55.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.429 grad(E)=1.754 E(BOND)=676.981 E(ANGL)=258.721 | | E(DIHE)=2822.518 E(IMPR)=56.621 E(VDW )=1771.210 E(ELEC)=-27307.993 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=55.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21663.602 grad(E)=2.237 E(BOND)=677.517 E(ANGL)=257.904 | | E(DIHE)=2822.593 E(IMPR)=58.130 E(VDW )=1769.908 E(ELEC)=-27310.183 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=55.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21677.519 grad(E)=2.278 E(BOND)=676.640 E(ANGL)=254.326 | | E(DIHE)=2822.657 E(IMPR)=58.346 E(VDW )=1766.861 E(ELEC)=-27316.982 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=55.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21677.693 grad(E)=2.547 E(BOND)=676.983 E(ANGL)=254.161 | | E(DIHE)=2822.674 E(IMPR)=59.132 E(VDW )=1766.516 E(ELEC)=-27317.829 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=55.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21692.127 grad(E)=2.502 E(BOND)=679.636 E(ANGL)=251.374 | | E(DIHE)=2823.003 E(IMPR)=57.871 E(VDW )=1763.431 E(ELEC)=-27328.171 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=54.971 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21692.135 grad(E)=2.563 E(BOND)=679.775 E(ANGL)=251.353 | | E(DIHE)=2823.013 E(IMPR)=58.047 E(VDW )=1763.366 E(ELEC)=-27328.421 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=54.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.989 grad(E)=1.896 E(BOND)=681.147 E(ANGL)=249.085 | | E(DIHE)=2823.316 E(IMPR)=56.515 E(VDW )=1761.111 E(ELEC)=-27341.658 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=54.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21711.049 grad(E)=2.353 E(BOND)=682.903 E(ANGL)=249.490 | | E(DIHE)=2823.444 E(IMPR)=57.738 E(VDW )=1760.601 E(ELEC)=-27345.743 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=54.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21720.642 grad(E)=3.920 E(BOND)=685.538 E(ANGL)=248.015 | | E(DIHE)=2824.080 E(IMPR)=63.305 E(VDW )=1759.373 E(ELEC)=-27360.886 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=54.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21722.452 grad(E)=2.724 E(BOND)=683.701 E(ANGL)=247.977 | | E(DIHE)=2823.880 E(IMPR)=58.905 E(VDW )=1759.594 E(ELEC)=-27356.582 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=54.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21731.951 grad(E)=2.027 E(BOND)=687.401 E(ANGL)=246.522 | | E(DIHE)=2824.365 E(IMPR)=57.833 E(VDW )=1759.103 E(ELEC)=-27366.919 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=54.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21732.224 grad(E)=1.692 E(BOND)=686.436 E(ANGL)=246.525 | | E(DIHE)=2824.290 E(IMPR)=57.062 E(VDW )=1759.130 E(ELEC)=-27365.441 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=54.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21737.939 grad(E)=1.190 E(BOND)=686.060 E(ANGL)=245.001 | | E(DIHE)=2824.206 E(IMPR)=56.182 E(VDW )=1758.969 E(ELEC)=-27368.097 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=54.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.992 grad(E)=1.670 E(BOND)=686.811 E(ANGL)=244.125 | | E(DIHE)=2824.161 E(IMPR)=57.180 E(VDW )=1758.896 E(ELEC)=-27370.899 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=54.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21747.294 grad(E)=2.280 E(BOND)=685.570 E(ANGL)=242.982 | | E(DIHE)=2823.611 E(IMPR)=58.049 E(VDW )=1758.848 E(ELEC)=-27375.891 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=53.977 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21747.303 grad(E)=2.201 E(BOND)=685.561 E(ANGL)=242.984 | | E(DIHE)=2823.628 E(IMPR)=57.861 E(VDW )=1758.843 E(ELEC)=-27375.721 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=53.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21755.657 grad(E)=1.573 E(BOND)=684.143 E(ANGL)=243.368 | | E(DIHE)=2823.210 E(IMPR)=56.277 E(VDW )=1759.099 E(ELEC)=-27380.977 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=53.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21755.830 grad(E)=1.798 E(BOND)=684.172 E(ANGL)=243.607 | | E(DIHE)=2823.150 E(IMPR)=56.730 E(VDW )=1759.181 E(ELEC)=-27381.848 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=53.662 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.790 grad(E)=1.119 E(BOND)=681.837 E(ANGL)=243.741 | | E(DIHE)=2822.963 E(IMPR)=55.504 E(VDW )=1759.786 E(ELEC)=-27386.483 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=53.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21765.303 grad(E)=1.430 E(BOND)=681.701 E(ANGL)=244.543 | | E(DIHE)=2822.884 E(IMPR)=56.084 E(VDW )=1760.336 E(ELEC)=-27389.558 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=53.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.908 grad(E)=1.759 E(BOND)=679.622 E(ANGL)=243.626 | | E(DIHE)=2822.988 E(IMPR)=56.187 E(VDW )=1761.295 E(ELEC)=-27393.393 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=53.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21770.932 grad(E)=1.651 E(BOND)=679.637 E(ANGL)=243.619 | | E(DIHE)=2822.979 E(IMPR)=56.011 E(VDW )=1761.228 E(ELEC)=-27393.163 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=53.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21773.793 grad(E)=2.418 E(BOND)=678.816 E(ANGL)=243.255 | | E(DIHE)=2823.064 E(IMPR)=57.463 E(VDW )=1762.260 E(ELEC)=-27397.402 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=53.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21774.705 grad(E)=1.528 E(BOND)=678.826 E(ANGL)=243.199 | | E(DIHE)=2823.030 E(IMPR)=55.618 E(VDW )=1761.888 E(ELEC)=-27396.008 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=53.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.810 grad(E)=1.120 E(BOND)=678.057 E(ANGL)=242.818 | | E(DIHE)=2822.932 E(IMPR)=55.037 E(VDW )=1762.468 E(ELEC)=-27399.611 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=53.004 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.383 grad(E)=1.631 E(BOND)=678.465 E(ANGL)=243.309 | | E(DIHE)=2822.852 E(IMPR)=55.890 E(VDW )=1763.433 E(ELEC)=-27404.540 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=52.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21784.352 grad(E)=3.096 E(BOND)=680.916 E(ANGL)=244.253 | | E(DIHE)=2822.912 E(IMPR)=60.152 E(VDW )=1765.594 E(ELEC)=-27416.247 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=52.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21786.786 grad(E)=1.634 E(BOND)=679.430 E(ANGL)=243.477 | | E(DIHE)=2822.865 E(IMPR)=56.003 E(VDW )=1764.597 E(ELEC)=-27411.266 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.225 grad(E)=1.189 E(BOND)=680.826 E(ANGL)=243.004 | | E(DIHE)=2823.097 E(IMPR)=55.529 E(VDW )=1765.963 E(ELEC)=-27418.862 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=52.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21792.544 grad(E)=1.472 E(BOND)=681.631 E(ANGL)=243.106 | | E(DIHE)=2823.183 E(IMPR)=56.030 E(VDW )=1766.428 E(ELEC)=-27421.191 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=52.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.793 grad(E)=1.304 E(BOND)=682.859 E(ANGL)=242.507 | | E(DIHE)=2823.243 E(IMPR)=55.441 E(VDW )=1768.109 E(ELEC)=-27428.208 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=52.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.875 grad(E)=1.474 E(BOND)=683.191 E(ANGL)=242.516 | | E(DIHE)=2823.263 E(IMPR)=55.728 E(VDW )=1768.370 E(ELEC)=-27429.201 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=52.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21802.631 grad(E)=1.612 E(BOND)=684.259 E(ANGL)=241.620 | | E(DIHE)=2822.917 E(IMPR)=56.059 E(VDW )=1770.500 E(ELEC)=-27435.999 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=52.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21802.687 grad(E)=1.449 E(BOND)=684.021 E(ANGL)=241.630 | | E(DIHE)=2822.948 E(IMPR)=55.747 E(VDW )=1770.277 E(ELEC)=-27435.340 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=52.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21806.589 grad(E)=1.482 E(BOND)=685.296 E(ANGL)=241.155 | | E(DIHE)=2822.744 E(IMPR)=55.526 E(VDW )=1772.299 E(ELEC)=-27441.467 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=52.731 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21806.692 grad(E)=1.261 E(BOND)=684.970 E(ANGL)=241.133 | | E(DIHE)=2822.763 E(IMPR)=55.185 E(VDW )=1772.002 E(ELEC)=-27440.623 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=52.746 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21809.760 grad(E)=1.411 E(BOND)=685.499 E(ANGL)=240.810 | | E(DIHE)=2822.743 E(IMPR)=55.247 E(VDW )=1773.437 E(ELEC)=-27445.381 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=52.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21809.761 grad(E)=1.425 E(BOND)=685.510 E(ANGL)=240.811 | | E(DIHE)=2822.743 E(IMPR)=55.266 E(VDW )=1773.452 E(ELEC)=-27445.428 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=52.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21813.345 grad(E)=0.991 E(BOND)=685.981 E(ANGL)=241.015 | | E(DIHE)=2822.609 E(IMPR)=54.386 E(VDW )=1775.020 E(ELEC)=-27450.246 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=52.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21813.449 grad(E)=1.156 E(BOND)=686.226 E(ANGL)=241.151 | | E(DIHE)=2822.589 E(IMPR)=54.551 E(VDW )=1775.352 E(ELEC)=-27451.215 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=52.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21817.068 grad(E)=0.859 E(BOND)=684.999 E(ANGL)=241.248 | | E(DIHE)=2822.233 E(IMPR)=54.134 E(VDW )=1776.492 E(ELEC)=-27453.859 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=52.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21818.221 grad(E)=1.264 E(BOND)=684.606 E(ANGL)=241.881 | | E(DIHE)=2821.912 E(IMPR)=54.562 E(VDW )=1777.679 E(ELEC)=-27456.404 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=52.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21818.831 grad(E)=2.551 E(BOND)=682.506 E(ANGL)=241.950 | | E(DIHE)=2821.431 E(IMPR)=57.453 E(VDW )=1780.226 E(ELEC)=-27459.940 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=52.323 | | 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= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-21820.770 grad(E)=1.229 E(BOND)=683.141 E(ANGL)=241.688 | | E(DIHE)=2821.646 E(IMPR)=54.530 E(VDW )=1778.994 E(ELEC)=-27458.297 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=52.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21823.710 grad(E)=0.779 E(BOND)=681.685 E(ANGL)=240.962 | | E(DIHE)=2821.559 E(IMPR)=54.089 E(VDW )=1780.392 E(ELEC)=-27460.083 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=52.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21823.861 grad(E)=0.937 E(BOND)=681.477 E(ANGL)=240.888 | | E(DIHE)=2821.540 E(IMPR)=54.265 E(VDW )=1780.805 E(ELEC)=-27460.588 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=52.317 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21826.349 grad(E)=0.692 E(BOND)=681.282 E(ANGL)=240.302 | | E(DIHE)=2821.571 E(IMPR)=54.197 E(VDW )=1782.063 E(ELEC)=-27463.445 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=52.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21826.783 grad(E)=0.960 E(BOND)=681.510 E(ANGL)=240.160 | | E(DIHE)=2821.602 E(IMPR)=54.638 E(VDW )=1782.882 E(ELEC)=-27465.235 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=52.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-21828.987 grad(E)=1.613 E(BOND)=682.507 E(ANGL)=240.122 | | E(DIHE)=2821.699 E(IMPR)=55.326 E(VDW )=1784.926 E(ELEC)=-27471.035 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=52.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21829.129 grad(E)=1.280 E(BOND)=682.192 E(ANGL)=240.046 | | E(DIHE)=2821.676 E(IMPR)=54.839 E(VDW )=1784.509 E(ELEC)=-27469.890 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=52.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21831.562 grad(E)=1.000 E(BOND)=683.130 E(ANGL)=240.100 | | E(DIHE)=2821.695 E(IMPR)=54.411 E(VDW )=1786.130 E(ELEC)=-27474.487 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=52.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21831.566 grad(E)=1.038 E(BOND)=683.184 E(ANGL)=240.114 | | E(DIHE)=2821.696 E(IMPR)=54.452 E(VDW )=1786.195 E(ELEC)=-27474.665 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=52.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21833.902 grad(E)=0.728 E(BOND)=683.301 E(ANGL)=239.557 | | E(DIHE)=2821.664 E(IMPR)=54.112 E(VDW )=1787.334 E(ELEC)=-27477.458 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=52.366 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21834.525 grad(E)=1.016 E(BOND)=683.821 E(ANGL)=239.359 | | E(DIHE)=2821.653 E(IMPR)=54.400 E(VDW )=1788.342 E(ELEC)=-27479.818 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=52.413 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21835.864 grad(E)=1.604 E(BOND)=684.987 E(ANGL)=238.942 | | E(DIHE)=2821.851 E(IMPR)=55.018 E(VDW )=1790.715 E(ELEC)=-27485.201 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=52.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21836.383 grad(E)=0.988 E(BOND)=684.403 E(ANGL)=238.980 | | E(DIHE)=2821.777 E(IMPR)=54.149 E(VDW )=1789.874 E(ELEC)=-27483.343 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=52.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21838.568 grad(E)=0.744 E(BOND)=685.263 E(ANGL)=238.935 | | E(DIHE)=2821.833 E(IMPR)=53.589 E(VDW )=1791.472 E(ELEC)=-27487.410 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=52.512 | | E(COUP)=0.000 E(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 =-21838.708 grad(E)=0.931 E(BOND)=685.712 E(ANGL)=239.026 | | E(DIHE)=2821.858 E(IMPR)=53.668 E(VDW )=1792.009 E(ELEC)=-27488.731 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=52.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21840.594 grad(E)=1.113 E(BOND)=686.979 E(ANGL)=239.108 | | E(DIHE)=2821.628 E(IMPR)=53.933 E(VDW )=1793.875 E(ELEC)=-27494.002 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=52.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21840.609 grad(E)=1.021 E(BOND)=686.845 E(ANGL)=239.080 | | E(DIHE)=2821.645 E(IMPR)=53.809 E(VDW )=1793.721 E(ELEC)=-27493.580 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=52.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.691 grad(E)=0.802 E(BOND)=687.620 E(ANGL)=238.987 | | E(DIHE)=2821.456 E(IMPR)=53.591 E(VDW )=1795.397 E(ELEC)=-27497.852 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=52.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21842.711 grad(E)=0.881 E(BOND)=687.752 E(ANGL)=239.011 | | E(DIHE)=2821.438 E(IMPR)=53.675 E(VDW )=1795.582 E(ELEC)=-27498.305 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=52.625 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.748 grad(E)=0.670 E(BOND)=687.214 E(ANGL)=238.333 | | E(DIHE)=2821.402 E(IMPR)=53.505 E(VDW )=1797.122 E(ELEC)=-27500.448 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=52.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21844.953 grad(E)=0.881 E(BOND)=687.172 E(ANGL)=238.174 | | E(DIHE)=2821.400 E(IMPR)=53.725 E(VDW )=1797.812 E(ELEC)=-27501.373 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=52.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.533 grad(E)=1.367 E(BOND)=685.902 E(ANGL)=237.618 | | E(DIHE)=2821.576 E(IMPR)=54.168 E(VDW )=1800.437 E(ELEC)=-27504.122 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=52.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21846.684 grad(E)=1.035 E(BOND)=686.076 E(ANGL)=237.675 | | E(DIHE)=2821.530 E(IMPR)=53.765 E(VDW )=1799.826 E(ELEC)=-27503.497 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=52.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21848.205 grad(E)=0.895 E(BOND)=685.455 E(ANGL)=237.666 | | E(DIHE)=2821.711 E(IMPR)=53.607 E(VDW )=1801.972 E(ELEC)=-27506.414 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=52.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21848.228 grad(E)=0.791 E(BOND)=685.485 E(ANGL)=237.642 | | E(DIHE)=2821.689 E(IMPR)=53.509 E(VDW )=1801.737 E(ELEC)=-27506.100 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=52.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.593 grad(E)=0.564 E(BOND)=685.373 E(ANGL)=237.828 | | E(DIHE)=2821.707 E(IMPR)=53.297 E(VDW )=1802.855 E(ELEC)=-27508.523 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=52.657 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21850.062 grad(E)=0.804 E(BOND)=685.558 E(ANGL)=238.211 | | E(DIHE)=2821.741 E(IMPR)=53.459 E(VDW )=1804.025 E(ELEC)=-27510.998 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=52.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21850.821 grad(E)=1.473 E(BOND)=685.678 E(ANGL)=238.636 | | E(DIHE)=2821.730 E(IMPR)=54.347 E(VDW )=1806.527 E(ELEC)=-27515.711 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=52.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21851.219 grad(E)=0.880 E(BOND)=685.524 E(ANGL)=238.406 | | E(DIHE)=2821.731 E(IMPR)=53.552 E(VDW )=1805.590 E(ELEC)=-27513.972 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=52.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21852.724 grad(E)=0.587 E(BOND)=685.272 E(ANGL)=238.304 | | E(DIHE)=2821.668 E(IMPR)=53.418 E(VDW )=1807.294 E(ELEC)=-27516.580 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=52.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21852.875 grad(E)=0.747 E(BOND)=685.299 E(ANGL)=238.353 | | E(DIHE)=2821.647 E(IMPR)=53.595 E(VDW )=1808.044 E(ELEC)=-27517.704 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=52.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.526 grad(E)=0.577 E(BOND)=685.006 E(ANGL)=238.121 | | E(DIHE)=2821.584 E(IMPR)=53.492 E(VDW )=1809.874 E(ELEC)=-27520.406 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=52.708 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21854.802 grad(E)=0.810 E(BOND)=685.057 E(ANGL)=238.137 | | E(DIHE)=2821.559 E(IMPR)=53.691 E(VDW )=1811.012 E(ELEC)=-27522.047 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=52.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21855.430 grad(E)=1.582 E(BOND)=686.209 E(ANGL)=238.433 | | E(DIHE)=2821.204 E(IMPR)=54.899 E(VDW )=1813.986 E(ELEC)=-27528.063 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=52.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21855.952 grad(E)=0.888 E(BOND)=685.626 E(ANGL)=238.223 | | E(DIHE)=2821.343 E(IMPR)=53.875 E(VDW )=1812.774 E(ELEC)=-27525.645 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=52.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.306 grad(E)=0.608 E(BOND)=686.666 E(ANGL)=238.549 | | E(DIHE)=2821.079 E(IMPR)=53.724 E(VDW )=1814.537 E(ELEC)=-27529.813 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=52.733 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21857.350 grad(E)=0.713 E(BOND)=686.953 E(ANGL)=238.662 | | E(DIHE)=2821.025 E(IMPR)=53.813 E(VDW )=1814.921 E(ELEC)=-27530.705 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=52.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.525 grad(E)=0.598 E(BOND)=687.482 E(ANGL)=238.845 | | E(DIHE)=2820.933 E(IMPR)=53.632 E(VDW )=1816.341 E(ELEC)=-27533.722 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=52.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21858.649 grad(E)=0.804 E(BOND)=687.816 E(ANGL)=238.981 | | E(DIHE)=2820.895 E(IMPR)=53.781 E(VDW )=1816.985 E(ELEC)=-27535.068 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=52.751 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21859.900 grad(E)=0.760 E(BOND)=688.224 E(ANGL)=239.009 | | E(DIHE)=2820.778 E(IMPR)=53.649 E(VDW )=1819.141 E(ELEC)=-27538.610 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=52.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21859.902 grad(E)=0.733 E(BOND)=688.199 E(ANGL)=239.001 | | E(DIHE)=2820.782 E(IMPR)=53.628 E(VDW )=1819.064 E(ELEC)=-27538.485 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=52.779 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21861.286 grad(E)=0.605 E(BOND)=687.951 E(ANGL)=238.650 | | E(DIHE)=2820.713 E(IMPR)=53.488 E(VDW )=1820.795 E(ELEC)=-27540.817 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=52.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21861.456 grad(E)=0.828 E(BOND)=687.964 E(ANGL)=238.567 | | E(DIHE)=2820.686 E(IMPR)=53.674 E(VDW )=1821.666 E(ELEC)=-27541.965 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=52.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21862.493 grad(E)=1.112 E(BOND)=688.068 E(ANGL)=238.311 | | E(DIHE)=2820.658 E(IMPR)=54.079 E(VDW )=1824.365 E(ELEC)=-27545.993 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=52.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21862.622 grad(E)=0.808 E(BOND)=687.974 E(ANGL)=238.328 | | E(DIHE)=2820.663 E(IMPR)=53.722 E(VDW )=1823.683 E(ELEC)=-27544.990 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=52.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21863.988 grad(E)=0.564 E(BOND)=688.116 E(ANGL)=238.295 | | E(DIHE)=2820.713 E(IMPR)=53.559 E(VDW )=1825.723 E(ELEC)=-27548.377 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=52.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21864.065 grad(E)=0.692 E(BOND)=688.243 E(ANGL)=238.344 | | E(DIHE)=2820.733 E(IMPR)=53.678 E(VDW )=1826.344 E(ELEC)=-27549.389 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=52.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.177 grad(E)=0.746 E(BOND)=688.099 E(ANGL)=238.260 | | E(DIHE)=2820.903 E(IMPR)=53.620 E(VDW )=1828.436 E(ELEC)=-27552.369 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=52.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21865.180 grad(E)=0.786 E(BOND)=688.106 E(ANGL)=238.264 | | E(DIHE)=2820.914 E(IMPR)=53.648 E(VDW )=1828.555 E(ELEC)=-27552.536 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=52.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.940 grad(E)=0.899 E(BOND)=687.830 E(ANGL)=238.075 | | E(DIHE)=2821.040 E(IMPR)=53.706 E(VDW )=1830.812 E(ELEC)=-27555.219 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=52.753 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21866.026 grad(E)=0.655 E(BOND)=687.851 E(ANGL)=238.091 | | E(DIHE)=2821.009 E(IMPR)=53.506 E(VDW )=1830.261 E(ELEC)=-27554.571 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=52.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.933 grad(E)=0.455 E(BOND)=687.446 E(ANGL)=237.772 | | E(DIHE)=2820.999 E(IMPR)=53.367 E(VDW )=1831.446 E(ELEC)=-27555.805 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=52.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.327 grad(E)=0.616 E(BOND)=687.180 E(ANGL)=237.543 | | E(DIHE)=2821.003 E(IMPR)=53.457 E(VDW )=1832.911 E(ELEC)=-27557.306 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=52.714 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21868.624 grad(E)=0.595 E(BOND)=687.407 E(ANGL)=237.060 | | E(DIHE)=2821.161 E(IMPR)=53.491 E(VDW )=1835.237 E(ELEC)=-27560.850 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=52.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21868.645 grad(E)=0.675 E(BOND)=687.492 E(ANGL)=237.022 | | E(DIHE)=2821.186 E(IMPR)=53.567 E(VDW )=1835.577 E(ELEC)=-27561.360 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=52.675 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21869.432 grad(E)=1.099 E(BOND)=688.551 E(ANGL)=237.040 | | E(DIHE)=2821.251 E(IMPR)=54.030 E(VDW )=1838.220 E(ELEC)=-27566.287 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=52.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21869.584 grad(E)=0.760 E(BOND)=688.176 E(ANGL)=236.989 | | E(DIHE)=2821.230 E(IMPR)=53.653 E(VDW )=1837.454 E(ELEC)=-27564.875 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=52.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.670 grad(E)=0.586 E(BOND)=688.865 E(ANGL)=237.077 | | E(DIHE)=2821.207 E(IMPR)=53.552 E(VDW )=1839.276 E(ELEC)=-27568.377 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=52.634 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21870.697 grad(E)=0.680 E(BOND)=689.031 E(ANGL)=237.119 | | E(DIHE)=2821.205 E(IMPR)=53.634 E(VDW )=1839.615 E(ELEC)=-27569.021 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=52.631 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21871.777 grad(E)=0.585 E(BOND)=689.328 E(ANGL)=236.944 | | E(DIHE)=2821.160 E(IMPR)=53.584 E(VDW )=1841.242 E(ELEC)=-27571.823 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=52.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21871.831 grad(E)=0.723 E(BOND)=689.473 E(ANGL)=236.936 | | E(DIHE)=2821.150 E(IMPR)=53.698 E(VDW )=1841.701 E(ELEC)=-27572.601 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=52.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.616 grad(E)=0.946 E(BOND)=689.828 E(ANGL)=236.575 | | E(DIHE)=2821.223 E(IMPR)=53.967 E(VDW )=1843.654 E(ELEC)=-27575.802 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=52.714 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21872.698 grad(E)=0.703 E(BOND)=689.701 E(ANGL)=236.631 | | E(DIHE)=2821.204 E(IMPR)=53.719 E(VDW )=1843.190 E(ELEC)=-27575.051 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=52.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.728 grad(E)=0.542 E(BOND)=689.965 E(ANGL)=236.353 | | E(DIHE)=2821.289 E(IMPR)=53.680 E(VDW )=1844.483 E(ELEC)=-27577.433 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=52.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21873.801 grad(E)=0.688 E(BOND)=690.133 E(ANGL)=236.303 | | E(DIHE)=2821.321 E(IMPR)=53.806 E(VDW )=1844.937 E(ELEC)=-27578.255 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=52.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21874.630 grad(E)=0.848 E(BOND)=690.733 E(ANGL)=236.443 | | E(DIHE)=2821.429 E(IMPR)=53.990 E(VDW )=1846.504 E(ELEC)=-27581.649 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=52.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21874.669 grad(E)=0.689 E(BOND)=690.597 E(ANGL)=236.397 | | E(DIHE)=2821.409 E(IMPR)=53.832 E(VDW )=1846.226 E(ELEC)=-27581.055 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=52.802 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21875.801 grad(E)=0.470 E(BOND)=690.845 E(ANGL)=236.667 | | E(DIHE)=2821.561 E(IMPR)=53.522 E(VDW )=1847.427 E(ELEC)=-27583.755 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=52.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21875.916 grad(E)=0.605 E(BOND)=691.072 E(ANGL)=236.860 | | E(DIHE)=2821.632 E(IMPR)=53.543 E(VDW )=1847.961 E(ELEC)=-27584.928 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=52.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21876.943 grad(E)=0.700 E(BOND)=690.424 E(ANGL)=236.581 | | E(DIHE)=2821.727 E(IMPR)=53.603 E(VDW )=1849.389 E(ELEC)=-27586.786 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=52.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21876.948 grad(E)=0.753 E(BOND)=690.392 E(ANGL)=236.572 | | E(DIHE)=2821.735 E(IMPR)=53.646 E(VDW )=1849.501 E(ELEC)=-27586.929 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=52.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21877.568 grad(E)=0.866 E(BOND)=689.665 E(ANGL)=236.403 | | E(DIHE)=2821.809 E(IMPR)=53.755 E(VDW )=1851.134 E(ELEC)=-27588.631 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=53.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21877.686 grad(E)=0.580 E(BOND)=689.824 E(ANGL)=236.417 | | E(DIHE)=2821.786 E(IMPR)=53.523 E(VDW )=1850.663 E(ELEC)=-27588.147 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=53.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-21878.379 grad(E)=0.425 E(BOND)=689.474 E(ANGL)=236.349 | | E(DIHE)=2821.808 E(IMPR)=53.441 E(VDW )=1851.390 E(ELEC)=-27589.054 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=53.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.746 grad(E)=0.615 E(BOND)=689.171 E(ANGL)=236.376 | | E(DIHE)=2821.845 E(IMPR)=53.588 E(VDW )=1852.441 E(ELEC)=-27590.343 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=53.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21879.105 grad(E)=1.159 E(BOND)=689.247 E(ANGL)=236.639 | | E(DIHE)=2821.691 E(IMPR)=54.268 E(VDW )=1854.334 E(ELEC)=-27593.458 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=53.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21879.384 grad(E)=0.653 E(BOND)=689.154 E(ANGL)=236.488 | | E(DIHE)=2821.751 E(IMPR)=53.696 E(VDW )=1853.575 E(ELEC)=-27592.221 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=53.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.228 grad(E)=0.438 E(BOND)=689.314 E(ANGL)=236.680 | | E(DIHE)=2821.595 E(IMPR)=53.584 E(VDW )=1854.754 E(ELEC)=-27594.366 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=53.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.327 grad(E)=0.566 E(BOND)=689.477 E(ANGL)=236.827 | | E(DIHE)=2821.523 E(IMPR)=53.676 E(VDW )=1855.323 E(ELEC)=-27595.387 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=53.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.264 grad(E)=0.424 E(BOND)=689.441 E(ANGL)=236.685 | | E(DIHE)=2821.449 E(IMPR)=53.484 E(VDW )=1856.638 E(ELEC)=-27597.196 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=53.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21881.368 grad(E)=0.563 E(BOND)=689.520 E(ANGL)=236.680 | | E(DIHE)=2821.421 E(IMPR)=53.544 E(VDW )=1857.253 E(ELEC)=-27598.029 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=53.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-21882.220 grad(E)=0.781 E(BOND)=689.544 E(ANGL)=236.277 | | E(DIHE)=2821.262 E(IMPR)=53.614 E(VDW )=1859.162 E(ELEC)=-27600.279 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=53.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21882.246 grad(E)=0.661 E(BOND)=689.502 E(ANGL)=236.312 | | E(DIHE)=2821.284 E(IMPR)=53.522 E(VDW )=1858.877 E(ELEC)=-27599.948 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=53.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21882.811 grad(E)=0.857 E(BOND)=689.854 E(ANGL)=236.174 | | E(DIHE)=2821.127 E(IMPR)=53.710 E(VDW )=1860.490 E(ELEC)=-27602.376 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=53.145 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21882.893 grad(E)=0.608 E(BOND)=689.724 E(ANGL)=236.186 | | E(DIHE)=2821.167 E(IMPR)=53.499 E(VDW )=1860.063 E(ELEC)=-27601.740 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=53.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.645 grad(E)=0.418 E(BOND)=690.068 E(ANGL)=236.241 | | E(DIHE)=2821.110 E(IMPR)=53.388 E(VDW )=1861.084 E(ELEC)=-27603.759 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=53.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21883.763 grad(E)=0.560 E(BOND)=690.358 E(ANGL)=236.331 | | E(DIHE)=2821.080 E(IMPR)=53.475 E(VDW )=1861.685 E(ELEC)=-27604.931 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=53.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21884.333 grad(E)=0.754 E(BOND)=690.871 E(ANGL)=236.379 | | E(DIHE)=2821.122 E(IMPR)=53.748 E(VDW )=1863.182 E(ELEC)=-27607.754 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=53.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21884.364 grad(E)=0.606 E(BOND)=690.754 E(ANGL)=236.356 | | E(DIHE)=2821.114 E(IMPR)=53.603 E(VDW )=1862.904 E(ELEC)=-27607.234 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=53.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.108 grad(E)=0.444 E(BOND)=690.949 E(ANGL)=236.214 | | E(DIHE)=2821.162 E(IMPR)=53.604 E(VDW )=1864.161 E(ELEC)=-27609.170 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=52.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21885.154 grad(E)=0.552 E(BOND)=691.062 E(ANGL)=236.202 | | E(DIHE)=2821.178 E(IMPR)=53.698 E(VDW )=1864.561 E(ELEC)=-27609.777 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=52.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.813 grad(E)=0.596 E(BOND)=690.883 E(ANGL)=235.943 | | E(DIHE)=2821.288 E(IMPR)=53.572 E(VDW )=1865.791 E(ELEC)=-27611.118 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=52.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21885.813 grad(E)=0.600 E(BOND)=690.882 E(ANGL)=235.942 | | E(DIHE)=2821.288 E(IMPR)=53.574 E(VDW )=1865.799 E(ELEC)=-27611.126 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=52.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21886.548 grad(E)=0.463 E(BOND)=690.640 E(ANGL)=235.723 | | E(DIHE)=2821.429 E(IMPR)=53.272 E(VDW )=1866.901 E(ELEC)=-27612.341 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=52.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21886.558 grad(E)=0.517 E(BOND)=690.631 E(ANGL)=235.709 | | E(DIHE)=2821.448 E(IMPR)=53.277 E(VDW )=1867.046 E(ELEC)=-27612.499 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=52.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.282 grad(E)=0.401 E(BOND)=690.616 E(ANGL)=235.701 | | E(DIHE)=2821.473 E(IMPR)=53.243 E(VDW )=1867.950 E(ELEC)=-27614.108 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=52.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21887.358 grad(E)=0.531 E(BOND)=690.675 E(ANGL)=235.738 | | E(DIHE)=2821.487 E(IMPR)=53.354 E(VDW )=1868.359 E(ELEC)=-27614.823 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=52.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21887.862 grad(E)=0.879 E(BOND)=691.017 E(ANGL)=236.116 | | E(DIHE)=2821.523 E(IMPR)=53.465 E(VDW )=1869.588 E(ELEC)=-27617.422 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=52.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21887.942 grad(E)=0.626 E(BOND)=690.878 E(ANGL)=235.988 | | E(DIHE)=2821.512 E(IMPR)=53.301 E(VDW )=1869.253 E(ELEC)=-27616.723 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=52.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.514 grad(E)=0.493 E(BOND)=691.078 E(ANGL)=236.132 | | E(DIHE)=2821.523 E(IMPR)=53.127 E(VDW )=1870.104 E(ELEC)=-27618.356 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=52.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21888.514 grad(E)=0.482 E(BOND)=691.071 E(ANGL)=236.127 | | E(DIHE)=2821.523 E(IMPR)=53.123 E(VDW )=1870.086 E(ELEC)=-27618.322 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=52.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.057 grad(E)=0.348 E(BOND)=690.895 E(ANGL)=235.834 | | E(DIHE)=2821.478 E(IMPR)=53.105 E(VDW )=1870.530 E(ELEC)=-27618.832 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=52.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0003 ----------------------- | Etotal =-21889.376 grad(E)=0.479 E(BOND)=690.823 E(ANGL)=235.511 | | E(DIHE)=2821.411 E(IMPR)=53.237 E(VDW )=1871.229 E(ELEC)=-27619.617 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=52.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21889.727 grad(E)=1.007 E(BOND)=690.854 E(ANGL)=235.269 | | E(DIHE)=2821.459 E(IMPR)=53.744 E(VDW )=1872.306 E(ELEC)=-27621.430 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=53.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0002 ----------------------- | Etotal =-21889.910 grad(E)=0.611 E(BOND)=690.784 E(ANGL)=235.319 | | E(DIHE)=2821.439 E(IMPR)=53.354 E(VDW )=1871.903 E(ELEC)=-27620.763 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=53.026 | | E(COUP)=0.000 E(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 =-21890.536 grad(E)=0.395 E(BOND)=691.082 E(ANGL)=235.301 | | E(DIHE)=2821.509 E(IMPR)=53.222 E(VDW )=1872.559 E(ELEC)=-27622.284 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=53.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21890.554 grad(E)=0.459 E(BOND)=691.172 E(ANGL)=235.317 | | E(DIHE)=2821.524 E(IMPR)=53.249 E(VDW )=1872.694 E(ELEC)=-27622.593 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=53.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.097 grad(E)=0.349 E(BOND)=691.576 E(ANGL)=235.304 | | E(DIHE)=2821.558 E(IMPR)=53.139 E(VDW )=1873.101 E(ELEC)=-27623.913 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=53.101 | | 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= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.278 grad(E)=0.523 E(BOND)=692.091 E(ANGL)=235.361 | | E(DIHE)=2821.597 E(IMPR)=53.186 E(VDW )=1873.516 E(ELEC)=-27625.229 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=53.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21891.697 grad(E)=0.826 E(BOND)=692.600 E(ANGL)=235.248 | | E(DIHE)=2821.584 E(IMPR)=53.335 E(VDW )=1874.335 E(ELEC)=-27627.024 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=53.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21891.787 grad(E)=0.560 E(BOND)=692.411 E(ANGL)=235.256 | | E(DIHE)=2821.587 E(IMPR)=53.148 E(VDW )=1874.089 E(ELEC)=-27626.494 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=53.098 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.331 grad(E)=0.477 E(BOND)=692.362 E(ANGL)=235.005 | | E(DIHE)=2821.592 E(IMPR)=53.145 E(VDW )=1874.627 E(ELEC)=-27627.210 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=53.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21892.333 grad(E)=0.509 E(BOND)=692.366 E(ANGL)=234.993 | | E(DIHE)=2821.593 E(IMPR)=53.168 E(VDW )=1874.666 E(ELEC)=-27627.262 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=53.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.907 grad(E)=0.388 E(BOND)=692.196 E(ANGL)=234.779 | | E(DIHE)=2821.602 E(IMPR)=53.146 E(VDW )=1875.068 E(ELEC)=-27627.769 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=53.027 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21892.951 grad(E)=0.496 E(BOND)=692.179 E(ANGL)=234.728 | | E(DIHE)=2821.608 E(IMPR)=53.222 E(VDW )=1875.217 E(ELEC)=-27627.953 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=53.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21893.434 grad(E)=0.581 E(BOND)=692.319 E(ANGL)=234.769 | | E(DIHE)=2821.511 E(IMPR)=53.430 E(VDW )=1875.662 E(ELEC)=-27629.186 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=53.004 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21893.448 grad(E)=0.491 E(BOND)=692.282 E(ANGL)=234.752 | | E(DIHE)=2821.524 E(IMPR)=53.345 E(VDW )=1875.596 E(ELEC)=-27629.006 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=53.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.037 grad(E)=0.383 E(BOND)=692.423 E(ANGL)=235.010 | | E(DIHE)=2821.440 E(IMPR)=53.306 E(VDW )=1875.892 E(ELEC)=-27630.225 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=53.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21894.061 grad(E)=0.462 E(BOND)=692.493 E(ANGL)=235.097 | | E(DIHE)=2821.420 E(IMPR)=53.352 E(VDW )=1875.968 E(ELEC)=-27630.524 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=52.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21894.491 grad(E)=0.647 E(BOND)=692.123 E(ANGL)=235.233 | | E(DIHE)=2821.340 E(IMPR)=53.501 E(VDW )=1876.228 E(ELEC)=-27631.017 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=52.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21894.508 grad(E)=0.535 E(BOND)=692.166 E(ANGL)=235.200 | | E(DIHE)=2821.353 E(IMPR)=53.420 E(VDW )=1876.183 E(ELEC)=-27630.936 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=52.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.006 grad(E)=0.389 E(BOND)=691.675 E(ANGL)=235.170 | | E(DIHE)=2821.287 E(IMPR)=53.366 E(VDW )=1876.350 E(ELEC)=-27630.903 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=52.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21895.012 grad(E)=0.432 E(BOND)=691.628 E(ANGL)=235.175 | | E(DIHE)=2821.279 E(IMPR)=53.390 E(VDW )=1876.372 E(ELEC)=-27630.898 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=52.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.463 grad(E)=0.367 E(BOND)=691.386 E(ANGL)=235.085 | | E(DIHE)=2821.196 E(IMPR)=53.386 E(VDW )=1876.422 E(ELEC)=-27630.953 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=52.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21895.537 grad(E)=0.527 E(BOND)=691.295 E(ANGL)=235.064 | | E(DIHE)=2821.147 E(IMPR)=53.484 E(VDW )=1876.455 E(ELEC)=-27630.985 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=52.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.862 grad(E)=0.659 E(BOND)=691.467 E(ANGL)=235.270 | | E(DIHE)=2821.019 E(IMPR)=53.577 E(VDW )=1876.509 E(ELEC)=-27631.649 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=52.826 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21895.917 grad(E)=0.457 E(BOND)=691.395 E(ANGL)=235.197 | | E(DIHE)=2821.054 E(IMPR)=53.452 E(VDW )=1876.492 E(ELEC)=-27631.466 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=52.842 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.357 grad(E)=0.311 E(BOND)=691.644 E(ANGL)=235.421 | | E(DIHE)=2821.014 E(IMPR)=53.351 E(VDW )=1876.510 E(ELEC)=-27632.185 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=52.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.518 grad(E)=0.419 E(BOND)=692.009 E(ANGL)=235.724 | | E(DIHE)=2820.975 E(IMPR)=53.372 E(VDW )=1876.536 E(ELEC)=-27632.955 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=52.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21897.074 grad(E)=0.404 E(BOND)=692.401 E(ANGL)=235.622 | | E(DIHE)=2820.981 E(IMPR)=53.422 E(VDW )=1876.548 E(ELEC)=-27633.779 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=52.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21897.081 grad(E)=0.451 E(BOND)=692.468 E(ANGL)=235.620 | | E(DIHE)=2820.982 E(IMPR)=53.457 E(VDW )=1876.551 E(ELEC)=-27633.880 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=52.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21897.350 grad(E)=0.782 E(BOND)=692.801 E(ANGL)=235.284 | | E(DIHE)=2820.984 E(IMPR)=53.597 E(VDW )=1876.503 E(ELEC)=-27634.235 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=52.594 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21897.451 grad(E)=0.492 E(BOND)=692.653 E(ANGL)=235.376 | | E(DIHE)=2820.982 E(IMPR)=53.420 E(VDW )=1876.517 E(ELEC)=-27634.114 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=52.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.902 grad(E)=0.341 E(BOND)=692.810 E(ANGL)=235.152 | | E(DIHE)=2820.949 E(IMPR)=53.271 E(VDW )=1876.470 E(ELEC)=-27634.292 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=52.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21897.925 grad(E)=0.415 E(BOND)=692.880 E(ANGL)=235.106 | | E(DIHE)=2820.941 E(IMPR)=53.285 E(VDW )=1876.459 E(ELEC)=-27634.341 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=52.594 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.365 grad(E)=0.365 E(BOND)=693.083 E(ANGL)=235.129 | | E(DIHE)=2820.874 E(IMPR)=53.259 E(VDW )=1876.452 E(ELEC)=-27634.900 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=52.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21898.417 grad(E)=0.498 E(BOND)=693.225 E(ANGL)=235.168 | | E(DIHE)=2820.843 E(IMPR)=53.324 E(VDW )=1876.452 E(ELEC)=-27635.166 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=52.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.657 grad(E)=0.684 E(BOND)=693.600 E(ANGL)=235.319 | | E(DIHE)=2820.813 E(IMPR)=53.445 E(VDW )=1876.514 E(ELEC)=-27636.115 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=52.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21898.742 grad(E)=0.422 E(BOND)=693.448 E(ANGL)=235.251 | | E(DIHE)=2820.823 E(IMPR)=53.285 E(VDW )=1876.491 E(ELEC)=-27635.795 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=52.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-21899.102 grad(E)=0.294 E(BOND)=693.429 E(ANGL)=235.156 | | E(DIHE)=2820.843 E(IMPR)=53.242 E(VDW )=1876.538 E(ELEC)=-27636.115 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=52.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.255 grad(E)=0.396 E(BOND)=693.504 E(ANGL)=235.100 | | E(DIHE)=2820.871 E(IMPR)=53.296 E(VDW )=1876.601 E(ELEC)=-27636.496 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=52.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21899.715 grad(E)=0.430 E(BOND)=693.057 E(ANGL)=234.730 | | E(DIHE)=2820.798 E(IMPR)=53.450 E(VDW )=1876.694 E(ELEC)=-27636.392 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=52.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21899.715 grad(E)=0.441 E(BOND)=693.048 E(ANGL)=234.722 | | E(DIHE)=2820.796 E(IMPR)=53.459 E(VDW )=1876.696 E(ELEC)=-27636.389 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=52.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21900.111 grad(E)=0.516 E(BOND)=692.473 E(ANGL)=234.525 | | E(DIHE)=2820.794 E(IMPR)=53.533 E(VDW )=1876.780 E(ELEC)=-27636.222 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=52.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21900.119 grad(E)=0.450 E(BOND)=692.531 E(ANGL)=234.542 | | E(DIHE)=2820.794 E(IMPR)=53.490 E(VDW )=1876.769 E(ELEC)=-27636.242 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=52.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.792 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.425 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.255 E(NOE)= 3.255 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.378 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.238 E(NOE)= 2.826 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.214 E(NOE)= 2.292 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.716 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.966 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.166 E(NOE)= 1.385 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.868 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.965 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.165 E(NOE)= 1.369 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.980 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.792 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.160 ========== spectrum 1 restraint 58 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.787 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.867 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.425 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.255 E(NOE)= 3.255 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.416 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.176 E(NOE)= 1.549 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.378 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.238 E(NOE)= 2.826 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.234 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.352 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.793 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.590 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.140 E(NOE)= 0.986 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.186 E(NOE)= 1.734 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.459 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.159 E(NOE)= 1.258 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.161 E(NOE)= 1.298 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.808 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.214 E(NOE)= 2.292 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.368 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.198 E(NOE)= 1.963 ========== spectrum 1 restraint 216 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.402 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.132 E(NOE)= 0.873 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.681 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.111 E(NOE)= 0.614 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.919 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.149 E(NOE)= 1.111 ========== spectrum 1 restraint 323 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.665 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.482 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.122 E(NOE)= 0.738 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.809 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.923 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.178 E(NOE)= 1.586 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.625 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.145 E(NOE)= 1.057 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.266 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.186 E(NOE)= 1.735 ========== spectrum 1 restraint 1381 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.706 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.136 E(NOE)= 0.928 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 36 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 36 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.269640E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.673 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.672972 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 10 C | 11 N ) 1.275 1.329 -0.054 0.716 250.000 ( 39 C | 40 N ) 1.277 1.329 -0.052 0.676 250.000 ( 80 N | 80 CA ) 1.388 1.458 -0.070 1.232 250.000 ( 97 N | 97 CA ) 1.402 1.458 -0.056 0.796 250.000 ( 98 N | 98 CA ) 1.406 1.458 -0.052 0.683 250.000 ( 105 CA | 105 C ) 1.471 1.525 -0.054 0.732 250.000 ( 105 C | 106 N ) 1.272 1.329 -0.057 0.823 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187149E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 25 HN | 25 N | 25 CA ) 112.488 119.237 -6.749 0.694 50.000 ( 24 C | 25 N | 25 HN ) 124.858 119.249 5.609 0.479 50.000 ( 31 HN | 31 N | 31 CA ) 112.924 119.237 -6.313 0.607 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.341 109.283 -5.942 0.538 50.000 ( 30 C | 31 N | 31 HN ) 125.438 119.249 6.189 0.583 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.934 108.693 5.241 0.418 50.000 ( 65 HZ2 | 65 NZ | 65 HZ3 ) 103.140 108.199 -5.059 0.390 50.000 ( 80 HN | 80 N | 80 CA ) 113.230 119.237 -6.007 0.550 50.000 ( 79 C | 80 N | 80 HN ) 124.589 119.249 5.340 0.434 50.000 ( 97 HN | 97 N | 97 CA ) 113.248 119.237 -5.989 0.546 50.000 ( 100 N | 100 CA | 100 HA ) 101.471 108.051 -6.580 0.659 50.000 ( 100 HA | 100 CA | 100 C ) 114.821 108.991 5.829 0.518 50.000 ( 105 HN | 105 N | 105 CA ) 114.046 119.237 -5.190 0.410 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.945 109.283 -7.338 0.820 50.000 ( 123 HN | 123 N | 123 CA ) 113.483 119.237 -5.754 0.504 50.000 ( 122 C | 123 N | 123 HN ) 125.046 119.249 5.797 0.512 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.046 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04585 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 172.922 180.000 7.078 1.526 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -173.194 180.000 -6.806 1.411 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.829 180.000 -5.171 0.815 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.636 180.000 -7.364 1.652 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 173.166 180.000 6.834 1.423 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.506 180.000 -6.494 1.285 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.804 180.000 -5.196 0.822 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 173.043 180.000 6.957 1.474 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.695 180.000 -6.305 1.211 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.292 180.000 5.708 0.992 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.139 180.000 -5.861 1.046 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -174.897 180.000 -5.103 0.793 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) -172.509 180.000 -7.491 1.709 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.948 180.000 -5.052 0.778 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.133 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13335 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5947 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5947 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 203277 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4521.359 grad(E)=2.463 E(BOND)=59.125 E(ANGL)=184.836 | | E(DIHE)=564.159 E(IMPR)=53.490 E(VDW )=-531.872 E(ELEC)=-4909.094 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=52.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1960 atoms have been selected out of 5947 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_12.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= 5947 current= 0 HEAP: maximum use= 2737878 current use= 822672 X-PLOR: total CPU time= 1115.9900 s X-PLOR: entry time at 01:14:15 11-Sep-04 X-PLOR: exit time at 01:32:52 11-Sep-04