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 09:26:25 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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/c84a/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 09:27:32 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/c84/analyzed_input/analyzed_11.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 954.407 COOR>REMARK E-NOE_restraints: 75.2387 COOR>REMARK E-CDIH_restraints: 5.26767 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.201642E-02 COOR>REMARK RMS-CDIH_restraints: 0.683646 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 5 35 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:07 created by user: COOR>ATOM 1 HA MET 1 1.783 -0.867 -1.819 1.00 0.00 COOR>ATOM 2 CB MET 1 1.743 1.265 -2.040 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:28 $ X-PLOR>!$RCSfile: waterrefine11.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.157000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.376000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.101000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -58.384000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.464000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -49.744000 X-PLOR>evaluate ($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= 1984(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 136(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= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(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= 2077(MAXA= 36000) NBOND= 2063(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 167(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= 2725(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 383(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= 2101(MAXA= 36000) NBOND= 2079(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 175(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= 2749(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 391(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= 2101(MAXA= 36000) NBOND= 2079(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 175(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= 2749(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 391(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= 2101(MAXA= 36000) NBOND= 2079(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 175(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= 2749(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 391(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= 2239(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3701(MAXT= 36000) NGRP= 221(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= 2887(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 437(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= 2431(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 285(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= 3079(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 501(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= 2596(MAXA= 36000) NBOND= 2409(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 340(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= 3244(MAXA= 36000) NBOND= 2841(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 556(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= 2596(MAXA= 36000) NBOND= 2409(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 340(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= 3244(MAXA= 36000) NBOND= 2841(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 556(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= 2596(MAXA= 36000) NBOND= 2409(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 340(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= 3244(MAXA= 36000) NBOND= 2841(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 556(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= 2617(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 347(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= 3265(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 563(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= 2686(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 370(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= 3334(MAXA= 36000) NBOND= 2901(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 586(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= 2758(MAXA= 36000) NBOND= 2517(MAXB= 36000) NTHETA= 3874(MAXT= 36000) NGRP= 394(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= 3406(MAXA= 36000) NBOND= 2949(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 610(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= 2803(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 409(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= 3451(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 625(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= 2803(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 409(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= 3451(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 625(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= 2803(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 409(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= 3451(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 625(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= 2803(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 409(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= 3451(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 625(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= 2926(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3930(MAXT= 36000) NGRP= 450(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= 3574(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 666(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= 3067(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 497(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= 3715(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 713(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= 3067(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 497(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= 3715(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 713(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= 3067(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 497(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= 3715(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 713(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= 3067(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 497(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= 3715(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 713(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= 3085(MAXA= 36000) NBOND= 2735(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 503(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= 3733(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 719(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= 3091(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 505(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= 3739(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 721(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= 3091(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 505(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= 3739(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 721(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= 3271(MAXA= 36000) NBOND= 2859(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 565(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= 3919(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 781(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= 3451(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 625(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= 4099(MAXA= 36000) NBOND= 3411(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 841(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= 3640(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 688(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= 4288(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 4384(MAXT= 36000) NGRP= 904(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= 3640(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 688(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= 4288(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 4384(MAXT= 36000) NGRP= 904(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= 3640(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 688(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= 4288(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 4384(MAXT= 36000) NGRP= 904(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= 3805(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 4223(MAXT= 36000) NGRP= 743(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= 4453(MAXA= 36000) NBOND= 3647(MAXB= 36000) NTHETA= 4439(MAXT= 36000) NGRP= 959(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= 3826(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 750(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= 4474(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4446(MAXT= 36000) NGRP= 966(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= 4033(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 819(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4036(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 4300(MAXT= 36000) NGRP= 820(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= 4684(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4516(MAXT= 36000) NGRP= 1036(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= 4036(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 4300(MAXT= 36000) NGRP= 820(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= 4684(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4516(MAXT= 36000) NGRP= 1036(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= 4138(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 854(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= 4786(MAXA= 36000) NBOND= 3869(MAXB= 36000) NTHETA= 4550(MAXT= 36000) NGRP= 1070(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= 4330(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 4398(MAXT= 36000) NGRP= 918(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= 4978(MAXA= 36000) NBOND= 3997(MAXB= 36000) NTHETA= 4614(MAXT= 36000) NGRP= 1134(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5281(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4715(MAXT= 36000) NGRP= 1235(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= 4741(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4535(MAXT= 36000) NGRP= 1055(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= 5389(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4751(MAXT= 36000) NGRP= 1271(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= 4741(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4535(MAXT= 36000) NGRP= 1055(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= 5389(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4751(MAXT= 36000) NGRP= 1271(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= 4741(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4535(MAXT= 36000) NGRP= 1055(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= 5389(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4751(MAXT= 36000) NGRP= 1271(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= 4741(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4535(MAXT= 36000) NGRP= 1055(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= 5389(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4751(MAXT= 36000) NGRP= 1271(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= 4882(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4582(MAXT= 36000) NGRP= 1102(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= 5530(MAXA= 36000) NBOND= 4365(MAXB= 36000) NTHETA= 4798(MAXT= 36000) NGRP= 1318(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= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(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= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(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= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(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= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(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= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(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= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(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= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(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= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(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= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(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= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(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= 5026(MAXA= 36000) NBOND= 4029(MAXB= 36000) NTHETA= 4630(MAXT= 36000) NGRP= 1150(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= 5674(MAXA= 36000) NBOND= 4461(MAXB= 36000) NTHETA= 4846(MAXT= 36000) NGRP= 1366(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= 5026(MAXA= 36000) NBOND= 4029(MAXB= 36000) NTHETA= 4630(MAXT= 36000) NGRP= 1150(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= 5674(MAXA= 36000) NBOND= 4461(MAXB= 36000) NTHETA= 4846(MAXT= 36000) NGRP= 1366(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= 5101(MAXA= 36000) NBOND= 4079(MAXB= 36000) NTHETA= 4655(MAXT= 36000) NGRP= 1175(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= 5749(MAXA= 36000) NBOND= 4511(MAXB= 36000) NTHETA= 4871(MAXT= 36000) NGRP= 1391(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= 5278(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4714(MAXT= 36000) NGRP= 1234(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= 5926(MAXA= 36000) NBOND= 4629(MAXB= 36000) NTHETA= 4930(MAXT= 36000) NGRP= 1450(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= 5374(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1266(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= 6022(MAXA= 36000) NBOND= 4693(MAXB= 36000) NTHETA= 4962(MAXT= 36000) NGRP= 1482(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= 5374(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1266(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= 6022(MAXA= 36000) NBOND= 4693(MAXB= 36000) NTHETA= 4962(MAXT= 36000) NGRP= 1482(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= 5374(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1266(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= 6022(MAXA= 36000) NBOND= 4693(MAXB= 36000) NTHETA= 4962(MAXT= 36000) NGRP= 1482(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= 5497(MAXA= 36000) NBOND= 4343(MAXB= 36000) NTHETA= 4787(MAXT= 36000) NGRP= 1307(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= 6145(MAXA= 36000) NBOND= 4775(MAXB= 36000) NTHETA= 5003(MAXT= 36000) NGRP= 1523(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5887(MAXA= 36000) NBOND= 4603(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1437(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= 6535(MAXA= 36000) NBOND= 5035(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1653(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= 5887(MAXA= 36000) NBOND= 4603(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1437(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= 6535(MAXA= 36000) NBOND= 5035(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1653(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= 5887(MAXA= 36000) NBOND= 4603(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1437(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= 6535(MAXA= 36000) NBOND= 5035(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1653(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= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(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= 5980(MAXA= 36000) NBOND= 4665(MAXB= 36000) NTHETA= 4948(MAXT= 36000) NGRP= 1468(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= 6628(MAXA= 36000) NBOND= 5097(MAXB= 36000) NTHETA= 5164(MAXT= 36000) NGRP= 1684(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= 6088(MAXA= 36000) NBOND= 4737(MAXB= 36000) NTHETA= 4984(MAXT= 36000) NGRP= 1504(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= 6736(MAXA= 36000) NBOND= 5169(MAXB= 36000) NTHETA= 5200(MAXT= 36000) NGRP= 1720(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= 6088(MAXA= 36000) NBOND= 4737(MAXB= 36000) NTHETA= 4984(MAXT= 36000) NGRP= 1504(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= 6736(MAXA= 36000) NBOND= 5169(MAXB= 36000) NTHETA= 5200(MAXT= 36000) NGRP= 1720(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= 6088(MAXA= 36000) NBOND= 4737(MAXB= 36000) NTHETA= 4984(MAXT= 36000) NGRP= 1504(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= 6736(MAXA= 36000) NBOND= 5169(MAXB= 36000) NTHETA= 5200(MAXT= 36000) NGRP= 1720(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= 6088(MAXA= 36000) NBOND= 4737(MAXB= 36000) NTHETA= 4984(MAXT= 36000) NGRP= 1504(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= 6736(MAXA= 36000) NBOND= 5169(MAXB= 36000) NTHETA= 5200(MAXT= 36000) NGRP= 1720(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= 6088(MAXA= 36000) NBOND= 4737(MAXB= 36000) NTHETA= 4984(MAXT= 36000) NGRP= 1504(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= 6736(MAXA= 36000) NBOND= 5169(MAXB= 36000) NTHETA= 5200(MAXT= 36000) NGRP= 1720(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 6739(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 5201(MAXT= 36000) NGRP= 1721(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6751(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 1725(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(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 6103 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/c84a/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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 3 atoms have been selected out of 6103 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4143 atoms have been selected out of 6103 SELRPN: 4143 atoms have been selected out of 6103 SELRPN: 4143 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6103 SELRPN: 1960 atoms have been selected out of 6103 SELRPN: 1960 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12429 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15191 exclusions, 5050 interactions(1-4) and 10141 GB exclusions NBONDS: found 582127 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11729.456 grad(E)=14.125 E(BOND)=146.928 E(ANGL)=94.859 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1288.882 E(ELEC)=-14283.122 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11820.126 grad(E)=13.051 E(BOND)=150.746 E(ANGL)=100.262 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1280.568 E(ELEC)=-14374.698 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11998.641 grad(E)=12.310 E(BOND)=259.414 E(ANGL)=250.749 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1245.788 E(ELEC)=-14777.589 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12193.329 grad(E)=11.245 E(BOND)=410.253 E(ANGL)=158.351 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1220.322 E(ELEC)=-15005.252 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12270.813 grad(E)=11.548 E(BOND)=670.980 E(ANGL)=105.282 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1194.220 E(ELEC)=-15264.292 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12530.676 grad(E)=11.187 E(BOND)=716.259 E(ANGL)=107.571 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1199.310 E(ELEC)=-15576.812 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12710.889 grad(E)=12.763 E(BOND)=1078.437 E(ANGL)=130.414 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1226.269 E(ELEC)=-16169.005 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-13147.286 grad(E)=15.181 E(BOND)=919.068 E(ANGL)=204.823 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1284.255 E(ELEC)=-16578.429 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13147.471 grad(E)=15.022 E(BOND)=919.007 E(ANGL)=198.471 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1282.349 E(ELEC)=-16570.295 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13605.058 grad(E)=13.500 E(BOND)=895.108 E(ANGL)=192.117 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1342.724 E(ELEC)=-17058.005 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13606.955 grad(E)=13.194 E(BOND)=887.072 E(ANGL)=175.638 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1337.133 E(ELEC)=-17029.793 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13796.028 grad(E)=11.895 E(BOND)=597.706 E(ANGL)=152.410 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1319.308 E(ELEC)=-16888.449 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13803.617 grad(E)=11.299 E(BOND)=631.978 E(ANGL)=131.443 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1321.786 E(ELEC)=-16911.820 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13887.792 grad(E)=10.805 E(BOND)=522.914 E(ANGL)=109.825 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1318.376 E(ELEC)=-16861.904 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13909.078 grad(E)=11.146 E(BOND)=458.890 E(ANGL)=114.174 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1316.120 E(ELEC)=-16821.258 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13973.673 grad(E)=11.447 E(BOND)=379.798 E(ANGL)=207.273 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1299.910 E(ELEC)=-16883.651 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13978.536 grad(E)=11.034 E(BOND)=393.026 E(ANGL)=173.080 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1302.973 E(ELEC)=-16870.612 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-14073.492 grad(E)=10.903 E(BOND)=345.869 E(ANGL)=169.849 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1294.976 E(ELEC)=-16907.182 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-14180.296 grad(E)=11.804 E(BOND)=340.519 E(ANGL)=172.113 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1286.116 E(ELEC)=-17002.041 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582403 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14415.876 grad(E)=12.118 E(BOND)=476.093 E(ANGL)=139.067 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1252.472 E(ELEC)=-17306.505 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14422.868 grad(E)=12.636 E(BOND)=521.054 E(ANGL)=152.909 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1249.127 E(ELEC)=-17368.955 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14528.978 grad(E)=12.104 E(BOND)=933.765 E(ANGL)=154.219 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1210.969 E(ELEC)=-17850.927 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14579.673 grad(E)=10.875 E(BOND)=741.356 E(ANGL)=112.824 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1220.967 E(ELEC)=-17677.816 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14629.143 grad(E)=10.696 E(BOND)=673.835 E(ANGL)=111.117 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1217.516 E(ELEC)=-17654.609 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-14668.648 grad(E)=11.147 E(BOND)=583.809 E(ANGL)=122.070 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1211.776 E(ELEC)=-17609.300 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14736.711 grad(E)=11.513 E(BOND)=500.385 E(ANGL)=161.583 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1220.563 E(ELEC)=-17642.237 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14741.371 grad(E)=11.085 E(BOND)=512.616 E(ANGL)=140.342 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1218.262 E(ELEC)=-17635.587 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14820.902 grad(E)=11.087 E(BOND)=481.353 E(ANGL)=155.805 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1239.128 E(ELEC)=-17720.184 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14835.206 grad(E)=11.506 E(BOND)=484.671 E(ANGL)=177.457 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1257.763 E(ELEC)=-17778.094 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14896.197 grad(E)=11.339 E(BOND)=457.354 E(ANGL)=133.675 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1277.138 E(ELEC)=-17787.362 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14903.742 grad(E)=10.848 E(BOND)=460.351 E(ANGL)=126.196 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1271.773 E(ELEC)=-17785.059 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14954.674 grad(E)=10.689 E(BOND)=472.125 E(ANGL)=119.983 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1277.490 E(ELEC)=-17847.269 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-15035.956 grad(E)=11.356 E(BOND)=589.664 E(ANGL)=138.080 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1308.489 E(ELEC)=-18095.185 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582970 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-15086.967 grad(E)=12.456 E(BOND)=794.219 E(ANGL)=179.140 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1349.272 E(ELEC)=-18432.594 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-15119.197 grad(E)=11.146 E(BOND)=693.502 E(ANGL)=134.291 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1329.541 E(ELEC)=-18299.527 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-15236.221 grad(E)=10.759 E(BOND)=604.662 E(ANGL)=119.026 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1352.573 E(ELEC)=-18335.480 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-15300.575 grad(E)=11.208 E(BOND)=544.790 E(ANGL)=121.134 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1397.374 E(ELEC)=-18386.871 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-15285.593 grad(E)=13.740 E(BOND)=523.965 E(ANGL)=336.836 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1454.909 E(ELEC)=-18624.300 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-15391.592 grad(E)=10.925 E(BOND)=510.070 E(ANGL)=162.169 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1420.575 E(ELEC)=-18507.403 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-15450.428 grad(E)=10.637 E(BOND)=453.710 E(ANGL)=136.624 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1437.751 E(ELEC)=-18501.509 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 6103 X-PLOR> vector do (refx=x) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18309 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15191 exclusions, 5050 interactions(1-4) and 10141 GB exclusions NBONDS: found 583257 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 =-15450.428 grad(E)=10.637 E(BOND)=453.710 E(ANGL)=136.624 | | E(DIHE)=929.002 E(IMPR)=13.489 E(VDW )=1437.751 E(ELEC)=-18501.509 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15460.940 grad(E)=10.388 E(BOND)=446.853 E(ANGL)=135.981 | | E(DIHE)=928.935 E(IMPR)=13.502 E(VDW )=1435.783 E(ELEC)=-18502.237 | | E(HARM)=0.001 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=75.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15544.335 grad(E)=8.231 E(BOND)=394.862 E(ANGL)=131.243 | | E(DIHE)=928.337 E(IMPR)=13.624 E(VDW )=1418.357 E(ELEC)=-18508.787 | | E(HARM)=0.051 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=73.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15677.445 grad(E)=5.119 E(BOND)=353.746 E(ANGL)=129.832 | | E(DIHE)=926.172 E(IMPR)=14.128 E(VDW )=1359.222 E(ELEC)=-18532.539 | | E(HARM)=0.936 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=68.317 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15768.273 grad(E)=4.069 E(BOND)=354.183 E(ANGL)=124.905 | | E(DIHE)=924.285 E(IMPR)=14.081 E(VDW )=1311.417 E(ELEC)=-18562.222 | | E(HARM)=1.491 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=61.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-15872.801 grad(E)=6.188 E(BOND)=450.293 E(ANGL)=131.323 | | E(DIHE)=919.276 E(IMPR)=15.244 E(VDW )=1199.086 E(ELEC)=-18642.008 | | E(HARM)=4.950 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=46.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-16079.987 grad(E)=5.123 E(BOND)=481.284 E(ANGL)=158.519 | | E(DIHE)=912.350 E(IMPR)=23.745 E(VDW )=1066.724 E(ELEC)=-18772.709 | | E(HARM)=15.109 E(CDIH)=8.959 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16080.992 grad(E)=5.516 E(BOND)=492.974 E(ANGL)=162.861 | | E(DIHE)=911.854 E(IMPR)=24.554 E(VDW )=1058.378 E(ELEC)=-18782.434 | | E(HARM)=16.176 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=24.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-16209.215 grad(E)=6.103 E(BOND)=503.362 E(ANGL)=213.693 | | E(DIHE)=904.379 E(IMPR)=34.961 E(VDW )=958.429 E(ELEC)=-18882.576 | | E(HARM)=33.737 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=14.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16215.180 grad(E)=4.949 E(BOND)=481.556 E(ANGL)=200.456 | | E(DIHE)=905.617 E(IMPR)=32.759 E(VDW )=973.903 E(ELEC)=-18865.209 | | E(HARM)=30.072 E(CDIH)=10.049 E(NCS )=0.000 E(NOE )=15.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-16339.813 grad(E)=3.748 E(BOND)=418.922 E(ANGL)=224.536 | | E(DIHE)=900.998 E(IMPR)=41.585 E(VDW )=923.453 E(ELEC)=-18913.334 | | E(HARM)=45.061 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=11.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16343.982 grad(E)=4.362 E(BOND)=421.275 E(ANGL)=233.445 | | E(DIHE)=900.050 E(IMPR)=43.797 E(VDW )=913.583 E(ELEC)=-18923.815 | | E(HARM)=48.930 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=11.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-16424.791 grad(E)=4.920 E(BOND)=392.497 E(ANGL)=235.039 | | E(DIHE)=897.717 E(IMPR)=49.930 E(VDW )=885.300 E(ELEC)=-18964.247 | | E(HARM)=64.699 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=10.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-16426.730 grad(E)=4.294 E(BOND)=386.862 E(ANGL)=232.977 | | E(DIHE)=898.010 E(IMPR)=49.026 E(VDW )=888.747 E(ELEC)=-18958.922 | | E(HARM)=62.383 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=10.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-16516.554 grad(E)=3.637 E(BOND)=359.200 E(ANGL)=219.078 | | E(DIHE)=895.806 E(IMPR)=53.001 E(VDW )=868.458 E(ELEC)=-18999.936 | | E(HARM)=75.743 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=10.263 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16517.895 grad(E)=4.050 E(BOND)=363.462 E(ANGL)=219.153 | | E(DIHE)=895.516 E(IMPR)=53.643 E(VDW )=865.923 E(ELEC)=-19005.570 | | E(HARM)=77.827 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=10.315 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16600.042 grad(E)=3.934 E(BOND)=357.352 E(ANGL)=204.621 | | E(DIHE)=893.589 E(IMPR)=55.266 E(VDW )=857.771 E(ELEC)=-19073.717 | | E(HARM)=92.086 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=11.000 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16600.082 grad(E)=4.016 E(BOND)=358.507 E(ANGL)=204.672 | | E(DIHE)=893.548 E(IMPR)=55.320 E(VDW )=857.628 E(ELEC)=-19075.250 | | E(HARM)=92.449 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=11.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16672.988 grad(E)=4.010 E(BOND)=380.777 E(ANGL)=195.183 | | E(DIHE)=893.139 E(IMPR)=56.227 E(VDW )=855.993 E(ELEC)=-19178.503 | | E(HARM)=108.266 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=12.991 | | 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-16673.964 grad(E)=3.595 E(BOND)=372.635 E(ANGL)=194.170 | | E(DIHE)=893.162 E(IMPR)=56.039 E(VDW )=855.982 E(ELEC)=-19167.849 | | E(HARM)=106.446 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=12.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16732.256 grad(E)=3.158 E(BOND)=399.582 E(ANGL)=187.671 | | E(DIHE)=892.318 E(IMPR)=55.603 E(VDW )=853.114 E(ELEC)=-19256.423 | | E(HARM)=119.020 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=14.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16732.277 grad(E)=3.102 E(BOND)=398.230 E(ANGL)=187.610 | | E(DIHE)=892.333 E(IMPR)=55.599 E(VDW )=853.145 E(ELEC)=-19254.768 | | E(HARM)=118.762 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=14.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16783.026 grad(E)=2.910 E(BOND)=417.548 E(ANGL)=176.566 | | E(DIHE)=891.297 E(IMPR)=54.454 E(VDW )=855.358 E(ELEC)=-19323.884 | | E(HARM)=128.649 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=14.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16784.520 grad(E)=3.406 E(BOND)=428.059 E(ANGL)=175.785 | | E(DIHE)=891.092 E(IMPR)=54.312 E(VDW )=856.001 E(ELEC)=-19337.956 | | E(HARM)=130.860 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=14.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16844.993 grad(E)=3.026 E(BOND)=432.429 E(ANGL)=168.319 | | E(DIHE)=890.763 E(IMPR)=53.793 E(VDW )=862.867 E(ELEC)=-19416.137 | | E(HARM)=144.366 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=14.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16846.506 grad(E)=3.498 E(BOND)=439.917 E(ANGL)=168.924 | | E(DIHE)=890.711 E(IMPR)=53.813 E(VDW )=864.410 E(ELEC)=-19430.629 | | E(HARM)=147.153 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=14.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16908.344 grad(E)=3.265 E(BOND)=422.050 E(ANGL)=175.330 | | E(DIHE)=889.630 E(IMPR)=52.293 E(VDW )=871.905 E(ELEC)=-19504.048 | | E(HARM)=166.136 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=14.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16908.345 grad(E)=3.274 E(BOND)=422.119 E(ANGL)=175.388 | | E(DIHE)=889.627 E(IMPR)=52.291 E(VDW )=871.932 E(ELEC)=-19504.262 | | E(HARM)=166.197 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=14.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16954.071 grad(E)=3.331 E(BOND)=397.586 E(ANGL)=187.070 | | E(DIHE)=887.726 E(IMPR)=52.123 E(VDW )=880.585 E(ELEC)=-19560.472 | | E(HARM)=184.670 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=14.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16955.142 grad(E)=2.897 E(BOND)=395.474 E(ANGL)=184.401 | | E(DIHE)=887.964 E(IMPR)=52.082 E(VDW )=879.287 E(ELEC)=-19553.095 | | E(HARM)=182.068 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=14.315 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16993.183 grad(E)=2.563 E(BOND)=377.714 E(ANGL)=186.426 | | E(DIHE)=887.224 E(IMPR)=51.726 E(VDW )=886.878 E(ELEC)=-19593.312 | | E(HARM)=194.475 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=14.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16993.292 grad(E)=2.689 E(BOND)=378.295 E(ANGL)=186.824 | | E(DIHE)=887.183 E(IMPR)=51.721 E(VDW )=887.343 E(ELEC)=-19595.589 | | E(HARM)=195.221 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=14.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-17032.783 grad(E)=2.572 E(BOND)=373.953 E(ANGL)=182.519 | | E(DIHE)=886.247 E(IMPR)=51.337 E(VDW )=893.293 E(ELEC)=-19642.560 | | E(HARM)=206.389 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=14.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-17034.797 grad(E)=3.156 E(BOND)=379.319 E(ANGL)=183.052 | | E(DIHE)=885.992 E(IMPR)=51.322 E(VDW )=895.174 E(ELEC)=-19655.866 | | E(HARM)=209.789 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=14.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-17083.451 grad(E)=2.614 E(BOND)=387.833 E(ANGL)=181.474 | | E(DIHE)=884.403 E(IMPR)=51.676 E(VDW )=901.191 E(ELEC)=-19732.735 | | E(HARM)=225.658 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=14.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17084.853 grad(E)=3.035 E(BOND)=395.177 E(ANGL)=183.103 | | E(DIHE)=884.094 E(IMPR)=51.854 E(VDW )=902.640 E(ELEC)=-19748.251 | | E(HARM)=229.136 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=14.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-17127.555 grad(E)=2.909 E(BOND)=413.761 E(ANGL)=190.563 | | E(DIHE)=882.784 E(IMPR)=52.140 E(VDW )=910.382 E(ELEC)=-19842.306 | | E(HARM)=248.123 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=14.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17127.798 grad(E)=2.713 E(BOND)=410.128 E(ANGL)=189.414 | | E(DIHE)=882.873 E(IMPR)=52.088 E(VDW )=909.755 E(ELEC)=-19835.692 | | E(HARM)=246.694 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=14.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-17161.242 grad(E)=2.783 E(BOND)=420.862 E(ANGL)=191.254 | | E(DIHE)=881.647 E(IMPR)=52.809 E(VDW )=917.394 E(ELEC)=-19902.366 | | E(HARM)=260.925 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=14.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17161.253 grad(E)=2.738 E(BOND)=420.219 E(ANGL)=191.136 | | E(DIHE)=881.667 E(IMPR)=52.793 E(VDW )=917.250 E(ELEC)=-19901.210 | | E(HARM)=260.664 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=14.565 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18309 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17421.917 grad(E)=2.853 E(BOND)=420.219 E(ANGL)=191.136 | | E(DIHE)=881.667 E(IMPR)=52.793 E(VDW )=917.250 E(ELEC)=-19901.210 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=14.565 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17430.749 grad(E)=2.236 E(BOND)=414.436 E(ANGL)=190.439 | | E(DIHE)=881.522 E(IMPR)=52.867 E(VDW )=916.029 E(ELEC)=-19902.051 | | E(HARM)=0.005 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=14.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.331 grad(E)=1.992 E(BOND)=409.883 E(ANGL)=189.661 | | E(DIHE)=881.049 E(IMPR)=53.128 E(VDW )=912.127 E(ELEC)=-19904.808 | | E(HARM)=0.094 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=14.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17460.567 grad(E)=1.542 E(BOND)=402.022 E(ANGL)=186.629 | | E(DIHE)=880.570 E(IMPR)=53.736 E(VDW )=908.552 E(ELEC)=-19907.406 | | E(HARM)=0.215 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=13.682 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-17472.940 grad(E)=2.397 E(BOND)=400.892 E(ANGL)=185.325 | | E(DIHE)=879.703 E(IMPR)=55.003 E(VDW )=902.409 E(ELEC)=-19912.194 | | E(HARM)=0.719 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=12.982 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17503.182 grad(E)=2.257 E(BOND)=389.018 E(ANGL)=191.308 | | E(DIHE)=878.645 E(IMPR)=57.312 E(VDW )=892.956 E(ELEC)=-19929.880 | | E(HARM)=2.337 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=12.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17503.194 grad(E)=2.301 E(BOND)=389.142 E(ANGL)=191.602 | | E(DIHE)=878.624 E(IMPR)=57.366 E(VDW )=892.784 E(ELEC)=-19930.235 | | E(HARM)=2.382 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=12.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17529.109 grad(E)=2.303 E(BOND)=391.162 E(ANGL)=206.384 | | E(DIHE)=877.092 E(IMPR)=60.499 E(VDW )=882.380 E(ELEC)=-19966.091 | | E(HARM)=5.090 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=11.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-17529.277 grad(E)=2.125 E(BOND)=389.566 E(ANGL)=204.822 | | E(DIHE)=877.203 E(IMPR)=60.241 E(VDW )=883.092 E(ELEC)=-19963.421 | | E(HARM)=4.841 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=11.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17554.787 grad(E)=1.964 E(BOND)=399.270 E(ANGL)=212.078 | | E(DIHE)=876.117 E(IMPR)=62.852 E(VDW )=876.930 E(ELEC)=-20003.136 | | E(HARM)=7.836 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=11.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17555.382 grad(E)=2.278 E(BOND)=403.886 E(ANGL)=213.967 | | E(DIHE)=875.926 E(IMPR)=63.363 E(VDW )=875.948 E(ELEC)=-20010.205 | | E(HARM)=8.478 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=11.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17585.397 grad(E)=2.134 E(BOND)=417.751 E(ANGL)=218.428 | | E(DIHE)=875.134 E(IMPR)=67.013 E(VDW )=873.138 E(ELEC)=-20063.822 | | E(HARM)=13.480 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=11.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-17586.070 grad(E)=2.472 E(BOND)=423.369 E(ANGL)=220.056 | | E(DIHE)=875.002 E(IMPR)=67.702 E(VDW )=872.788 E(ELEC)=-20073.169 | | E(HARM)=14.516 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=11.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17618.995 grad(E)=2.298 E(BOND)=432.917 E(ANGL)=230.338 | | E(DIHE)=873.319 E(IMPR)=72.038 E(VDW )=872.404 E(ELEC)=-20137.361 | | E(HARM)=22.848 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=11.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17619.150 grad(E)=2.460 E(BOND)=435.177 E(ANGL)=231.554 | | E(DIHE)=873.197 E(IMPR)=72.379 E(VDW )=872.445 E(ELEC)=-20142.103 | | E(HARM)=23.561 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=11.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17651.083 grad(E)=2.495 E(BOND)=432.561 E(ANGL)=244.347 | | E(DIHE)=871.178 E(IMPR)=75.557 E(VDW )=875.231 E(ELEC)=-20199.881 | | E(HARM)=34.890 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=12.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-17651.096 grad(E)=2.444 E(BOND)=432.155 E(ANGL)=243.962 | | E(DIHE)=871.218 E(IMPR)=75.489 E(VDW )=875.157 E(ELEC)=-20198.705 | | E(HARM)=34.631 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=12.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17681.894 grad(E)=2.477 E(BOND)=421.246 E(ANGL)=256.903 | | E(DIHE)=870.383 E(IMPR)=77.479 E(VDW )=880.312 E(ELEC)=-20251.438 | | E(HARM)=47.660 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=12.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17681.912 grad(E)=2.418 E(BOND)=420.940 E(ANGL)=256.486 | | E(DIHE)=870.402 E(IMPR)=77.429 E(VDW )=880.176 E(ELEC)=-20250.192 | | E(HARM)=47.323 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=12.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17722.363 grad(E)=2.220 E(BOND)=407.204 E(ANGL)=263.634 | | E(DIHE)=869.366 E(IMPR)=77.773 E(VDW )=885.907 E(ELEC)=-20302.949 | | E(HARM)=61.827 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=12.714 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17727.829 grad(E)=3.130 E(BOND)=411.367 E(ANGL)=270.007 | | E(DIHE)=868.845 E(IMPR)=78.083 E(VDW )=889.383 E(ELEC)=-20331.151 | | E(HARM)=70.553 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=12.821 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17779.831 grad(E)=2.774 E(BOND)=399.566 E(ANGL)=278.219 | | E(DIHE)=866.942 E(IMPR)=77.945 E(VDW )=903.386 E(ELEC)=-20419.342 | | E(HARM)=99.118 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=12.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17780.712 grad(E)=3.140 E(BOND)=402.591 E(ANGL)=280.606 | | E(DIHE)=866.667 E(IMPR)=77.987 E(VDW )=905.686 E(ELEC)=-20432.617 | | E(HARM)=103.894 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=12.697 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17831.544 grad(E)=3.005 E(BOND)=411.579 E(ANGL)=282.244 | | E(DIHE)=865.301 E(IMPR)=77.564 E(VDW )=927.120 E(ELEC)=-20553.232 | | E(HARM)=143.229 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=12.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17831.611 grad(E)=2.901 E(BOND)=409.921 E(ANGL)=281.913 | | E(DIHE)=865.346 E(IMPR)=77.564 E(VDW )=926.310 E(ELEC)=-20548.966 | | E(HARM)=141.716 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=12.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17875.479 grad(E)=2.703 E(BOND)=429.953 E(ANGL)=279.443 | | E(DIHE)=864.027 E(IMPR)=76.626 E(VDW )=945.510 E(ELEC)=-20663.482 | | E(HARM)=177.885 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=12.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17875.483 grad(E)=2.728 E(BOND)=430.441 E(ANGL)=279.486 | | E(DIHE)=864.015 E(IMPR)=76.620 E(VDW )=945.702 E(ELEC)=-20664.567 | | E(HARM)=178.251 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=12.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17909.247 grad(E)=2.782 E(BOND)=454.544 E(ANGL)=273.308 | | E(DIHE)=862.417 E(IMPR)=75.781 E(VDW )=963.193 E(ELEC)=-20766.077 | | E(HARM)=212.340 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=12.846 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17909.815 grad(E)=2.450 E(BOND)=448.533 E(ANGL)=273.311 | | E(DIHE)=862.595 E(IMPR)=75.851 E(VDW )=961.100 E(ELEC)=-20754.451 | | E(HARM)=208.245 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=12.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17939.353 grad(E)=2.022 E(BOND)=456.225 E(ANGL)=266.776 | | E(DIHE)=861.874 E(IMPR)=74.896 E(VDW )=972.848 E(ELEC)=-20819.227 | | E(HARM)=232.454 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=12.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17939.506 grad(E)=2.165 E(BOND)=458.321 E(ANGL)=266.655 | | E(DIHE)=861.821 E(IMPR)=74.839 E(VDW )=973.800 E(ELEC)=-20824.253 | | E(HARM)=234.413 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=12.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17963.277 grad(E)=2.107 E(BOND)=450.066 E(ANGL)=263.611 | | E(DIHE)=860.665 E(IMPR)=74.211 E(VDW )=983.888 E(ELEC)=-20866.089 | | E(HARM)=254.640 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=13.497 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17963.300 grad(E)=2.171 E(BOND)=450.352 E(ANGL)=263.639 | | E(DIHE)=860.628 E(IMPR)=74.198 E(VDW )=984.225 E(ELEC)=-20867.437 | | E(HARM)=255.314 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=13.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17988.493 grad(E)=1.968 E(BOND)=425.934 E(ANGL)=260.843 | | E(DIHE)=859.218 E(IMPR)=74.105 E(VDW )=995.663 E(ELEC)=-20897.228 | | E(HARM)=275.639 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=14.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17988.578 grad(E)=2.081 E(BOND)=425.458 E(ANGL)=260.950 | | E(DIHE)=859.133 E(IMPR)=74.120 E(VDW )=996.405 E(ELEC)=-20899.079 | | E(HARM)=276.950 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=14.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-18009.342 grad(E)=2.061 E(BOND)=408.303 E(ANGL)=257.344 | | E(DIHE)=858.363 E(IMPR)=74.330 E(VDW )=1008.659 E(ELEC)=-20930.984 | | E(HARM)=296.108 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=16.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-18009.559 grad(E)=1.868 E(BOND)=408.333 E(ANGL)=257.315 | | E(DIHE)=858.431 E(IMPR)=74.283 E(VDW )=1007.476 E(ELEC)=-20928.025 | | E(HARM)=294.270 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=16.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-18027.770 grad(E)=1.877 E(BOND)=411.274 E(ANGL)=255.372 | | E(DIHE)=857.445 E(IMPR)=74.780 E(VDW )=1014.103 E(ELEC)=-20966.257 | | E(HARM)=307.005 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=16.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-18027.906 grad(E)=2.040 E(BOND)=412.705 E(ANGL)=255.452 | | E(DIHE)=857.354 E(IMPR)=74.845 E(VDW )=1014.766 E(ELEC)=-20969.869 | | E(HARM)=308.250 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=16.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-18048.686 grad(E)=1.638 E(BOND)=425.325 E(ANGL)=255.704 | | E(DIHE)=855.886 E(IMPR)=75.540 E(VDW )=1019.134 E(ELEC)=-21020.379 | | E(HARM)=320.978 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=17.127 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87072 -36.48489 -25.34974 velocity [A/ps] : 0.00419 -0.01556 0.01938 ang. mom. [amu A/ps] : 139035.96945-127381.48955 82697.26325 kin. ener. [Kcal/mol] : 0.23166 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87072 -36.48489 -25.34974 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)=-16559.047 E(kin)=1810.617 temperature=99.530 | | Etotal =-18369.664 grad(E)=1.698 E(BOND)=425.325 E(ANGL)=255.704 | | E(DIHE)=855.886 E(IMPR)=75.540 E(VDW )=1019.134 E(ELEC)=-21020.379 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=17.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14889.555 E(kin)=1624.625 temperature=89.306 | | Etotal =-16514.180 grad(E)=16.095 E(BOND)=985.729 E(ANGL)=635.937 | | E(DIHE)=853.849 E(IMPR)=94.069 E(VDW )=986.586 E(ELEC)=-20687.740 | | E(HARM)=597.413 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=17.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15511.606 E(kin)=1550.168 temperature=85.213 | | Etotal =-17061.774 grad(E)=13.319 E(BOND)=777.263 E(ANGL)=526.768 | | E(DIHE)=854.371 E(IMPR)=85.704 E(VDW )=1056.162 E(ELEC)=-20844.317 | | E(HARM)=459.493 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=19.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=531.855 E(kin)=187.680 temperature=10.317 | | Etotal =432.485 grad(E)=2.342 E(BOND)=101.813 E(ANGL)=86.624 | | E(DIHE)=1.440 E(IMPR)=5.760 E(VDW )=43.719 E(ELEC)=127.817 | | E(HARM)=206.596 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=1.960 | | 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 586318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15089.947 E(kin)=1844.497 temperature=101.392 | | Etotal =-16934.444 grad(E)=15.460 E(BOND)=797.989 E(ANGL)=636.557 | | E(DIHE)=851.049 E(IMPR)=93.322 E(VDW )=1095.634 E(ELEC)=-20990.437 | | E(HARM)=552.049 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14956.026 E(kin)=1860.431 temperature=102.268 | | Etotal =-16816.457 grad(E)=14.530 E(BOND)=828.047 E(ANGL)=595.115 | | E(DIHE)=852.064 E(IMPR)=96.375 E(VDW )=1053.716 E(ELEC)=-20878.717 | | E(HARM)=613.269 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=19.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.476 E(kin)=127.428 temperature=7.005 | | Etotal =143.393 grad(E)=1.591 E(BOND)=86.835 E(ANGL)=67.569 | | E(DIHE)=0.988 E(IMPR)=2.398 E(VDW )=33.918 E(ELEC)=106.515 | | E(HARM)=36.466 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=1.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15233.816 E(kin)=1705.300 temperature=93.740 | | Etotal =-16939.115 grad(E)=13.925 E(BOND)=802.655 E(ANGL)=560.941 | | E(DIHE)=853.217 E(IMPR)=91.040 E(VDW )=1054.939 E(ELEC)=-20861.517 | | E(HARM)=536.381 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=19.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=469.767 E(kin)=223.152 temperature=12.267 | | Etotal =344.743 grad(E)=2.092 E(BOND)=97.969 E(ANGL)=84.868 | | E(DIHE)=1.690 E(IMPR)=6.924 E(VDW )=39.146 E(ELEC)=118.900 | | E(HARM)=167.086 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=1.917 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15101.855 E(kin)=1919.135 temperature=105.495 | | Etotal =-17020.990 grad(E)=13.120 E(BOND)=771.793 E(ANGL)=540.637 | | E(DIHE)=860.553 E(IMPR)=97.568 E(VDW )=1020.271 E(ELEC)=-20889.227 | | E(HARM)=556.218 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=18.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15104.938 E(kin)=1823.315 temperature=100.228 | | Etotal =-16928.253 grad(E)=14.125 E(BOND)=809.564 E(ANGL)=582.893 | | E(DIHE)=855.885 E(IMPR)=92.498 E(VDW )=1057.348 E(ELEC)=-20895.093 | | E(HARM)=541.789 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=22.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.044 E(kin)=107.697 temperature=5.920 | | Etotal =103.733 grad(E)=1.381 E(BOND)=81.910 E(ANGL)=48.144 | | E(DIHE)=3.264 E(IMPR)=1.981 E(VDW )=23.037 E(ELEC)=35.797 | | E(HARM)=12.675 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=2.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15190.857 E(kin)=1744.638 temperature=95.903 | | Etotal =-16935.495 grad(E)=13.991 E(BOND)=804.958 E(ANGL)=568.259 | | E(DIHE)=854.106 E(IMPR)=91.526 E(VDW )=1055.742 E(ELEC)=-20872.709 | | E(HARM)=538.184 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=388.455 E(kin)=200.397 temperature=11.016 | | Etotal =287.828 grad(E)=1.887 E(BOND)=92.982 E(ANGL)=75.375 | | E(DIHE)=2.653 E(IMPR)=5.808 E(VDW )=34.638 E(ELEC)=100.511 | | E(HARM)=136.645 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=2.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15197.515 E(kin)=1755.760 temperature=96.514 | | Etotal =-16953.275 grad(E)=14.412 E(BOND)=802.707 E(ANGL)=565.456 | | E(DIHE)=860.149 E(IMPR)=88.992 E(VDW )=1080.129 E(ELEC)=-20932.455 | | E(HARM)=558.328 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=20.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15157.472 E(kin)=1833.268 temperature=100.775 | | Etotal =-16990.740 grad(E)=14.071 E(BOND)=791.146 E(ANGL)=566.330 | | E(DIHE)=860.967 E(IMPR)=91.797 E(VDW )=1039.798 E(ELEC)=-20927.396 | | E(HARM)=561.435 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=21.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.462 E(kin)=73.388 temperature=4.034 | | Etotal =70.046 grad(E)=0.721 E(BOND)=63.460 E(ANGL)=31.368 | | E(DIHE)=0.943 E(IMPR)=3.650 E(VDW )=21.531 E(ELEC)=40.431 | | E(HARM)=1.607 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=3.307 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15182.510 E(kin)=1766.796 temperature=97.121 | | Etotal =-16949.306 grad(E)=14.011 E(BOND)=801.505 E(ANGL)=567.777 | | E(DIHE)=855.822 E(IMPR)=91.594 E(VDW )=1051.756 E(ELEC)=-20886.381 | | E(HARM)=543.997 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=20.699 | | 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)=336.910 E(kin)=181.490 temperature=9.977 | | Etotal =252.849 grad(E)=1.674 E(BOND)=86.757 E(ANGL)=67.139 | | E(DIHE)=3.785 E(IMPR)=5.352 E(VDW )=32.610 E(ELEC)=92.446 | | E(HARM)=118.768 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=2.804 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87101 -36.48563 -25.35182 velocity [A/ps] : -0.00171 0.01103 -0.01194 ang. mom. [amu A/ps] : -20290.72286 -34607.46423 2931.37731 kin. ener. [Kcal/mol] : 0.09739 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87101 -36.48563 -25.35182 velocity [A/ps] : 0.01247 -0.00052 -0.00932 ang. mom. [amu A/ps] : -91598.20337-310673.07918 45814.00099 kin. ener. [Kcal/mol] : 0.08845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87101 -36.48563 -25.35182 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)=-13828.363 E(kin)=3683.240 temperature=202.468 | | Etotal =-17511.603 grad(E)=14.147 E(BOND)=802.707 E(ANGL)=565.456 | | E(DIHE)=860.149 E(IMPR)=88.992 E(VDW )=1080.129 E(ELEC)=-20932.455 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=20.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11430.892 E(kin)=3407.197 temperature=187.294 | | Etotal =-14838.089 grad(E)=23.473 E(BOND)=1552.834 E(ANGL)=1082.501 | | E(DIHE)=860.966 E(IMPR)=113.897 E(VDW )=990.800 E(ELEC)=-20587.595 | | E(HARM)=1111.099 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=30.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12383.400 E(kin)=3246.130 temperature=178.440 | | Etotal =-15629.530 grad(E)=21.220 E(BOND)=1301.643 E(ANGL)=905.326 | | E(DIHE)=864.007 E(IMPR)=100.468 E(VDW )=1089.165 E(ELEC)=-20779.649 | | E(HARM)=858.321 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=25.441 | | 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)=779.268 E(kin)=229.457 temperature=12.613 | | Etotal =659.600 grad(E)=1.929 E(BOND)=132.484 E(ANGL)=111.393 | | E(DIHE)=1.947 E(IMPR)=8.113 E(VDW )=58.337 E(ELEC)=157.130 | | E(HARM)=372.603 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.276 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11527.213 E(kin)=3662.591 temperature=201.333 | | Etotal =-15189.804 grad(E)=23.463 E(BOND)=1470.103 E(ANGL)=1064.229 | | E(DIHE)=853.481 E(IMPR)=106.105 E(VDW )=1181.468 E(ELEC)=-20861.349 | | E(HARM)=960.236 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=26.920 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11442.334 E(kin)=3662.485 temperature=201.327 | | Etotal =-15104.819 grad(E)=22.762 E(BOND)=1424.507 E(ANGL)=1018.586 | | E(DIHE)=857.063 E(IMPR)=111.257 E(VDW )=1086.887 E(ELEC)=-20657.848 | | E(HARM)=1021.257 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=27.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.195 E(kin)=129.289 temperature=7.107 | | Etotal =133.725 grad(E)=1.064 E(BOND)=108.814 E(ANGL)=76.103 | | E(DIHE)=2.993 E(IMPR)=4.231 E(VDW )=58.870 E(ELEC)=90.470 | | E(HARM)=32.004 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=2.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11912.867 E(kin)=3454.307 temperature=189.883 | | Etotal =-15367.175 grad(E)=21.991 E(BOND)=1363.075 E(ANGL)=961.956 | | E(DIHE)=860.535 E(IMPR)=105.862 E(VDW )=1088.026 E(ELEC)=-20718.748 | | E(HARM)=939.789 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=26.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=725.120 E(kin)=279.322 temperature=15.354 | | Etotal =543.422 grad(E)=1.738 E(BOND)=135.905 E(ANGL)=110.937 | | E(DIHE)=4.293 E(IMPR)=8.424 E(VDW )=58.615 E(ELEC)=141.937 | | E(HARM)=276.705 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11526.508 E(kin)=3673.154 temperature=201.913 | | Etotal =-15199.663 grad(E)=22.255 E(BOND)=1434.519 E(ANGL)=958.151 | | E(DIHE)=852.383 E(IMPR)=105.245 E(VDW )=1103.343 E(ELEC)=-20693.890 | | E(HARM)=1007.010 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=27.336 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11559.830 E(kin)=3637.367 temperature=199.946 | | Etotal =-15197.196 grad(E)=22.522 E(BOND)=1409.164 E(ANGL)=977.185 | | E(DIHE)=854.741 E(IMPR)=105.258 E(VDW )=1139.395 E(ELEC)=-20688.823 | | E(HARM)=973.763 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=25.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.997 E(kin)=98.042 temperature=5.389 | | Etotal =96.318 grad(E)=0.800 E(BOND)=84.035 E(ANGL)=51.548 | | E(DIHE)=1.120 E(IMPR)=2.981 E(VDW )=19.379 E(ELEC)=58.524 | | E(HARM)=21.497 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=1.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11795.188 E(kin)=3515.327 temperature=193.238 | | Etotal =-15310.515 grad(E)=22.168 E(BOND)=1378.438 E(ANGL)=967.032 | | E(DIHE)=858.604 E(IMPR)=105.661 E(VDW )=1105.149 E(ELEC)=-20708.773 | | E(HARM)=951.114 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=26.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=615.112 E(kin)=250.330 temperature=13.761 | | Etotal =454.296 grad(E)=1.513 E(BOND)=123.042 E(ANGL)=95.614 | | E(DIHE)=4.491 E(IMPR)=7.096 E(VDW )=54.791 E(ELEC)=121.538 | | E(HARM)=226.836 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=3.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11656.522 E(kin)=3700.315 temperature=203.406 | | Etotal =-15356.837 grad(E)=22.188 E(BOND)=1343.121 E(ANGL)=971.846 | | E(DIHE)=860.684 E(IMPR)=105.049 E(VDW )=1148.448 E(ELEC)=-20763.127 | | E(HARM)=944.498 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=25.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11563.896 E(kin)=3661.693 temperature=201.283 | | Etotal =-15225.590 grad(E)=22.525 E(BOND)=1396.376 E(ANGL)=982.343 | | E(DIHE)=857.730 E(IMPR)=104.758 E(VDW )=1086.774 E(ELEC)=-20683.189 | | E(HARM)=994.389 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=28.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.390 E(kin)=65.869 temperature=3.621 | | Etotal =79.392 grad(E)=0.421 E(BOND)=89.750 E(ANGL)=33.031 | | E(DIHE)=3.644 E(IMPR)=1.777 E(VDW )=35.716 E(ELEC)=78.325 | | E(HARM)=25.260 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=2.498 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11737.365 E(kin)=3551.919 temperature=195.249 | | Etotal =-15289.284 grad(E)=22.258 E(BOND)=1382.922 E(ANGL)=970.860 | | E(DIHE)=858.385 E(IMPR)=105.435 E(VDW )=1100.555 E(ELEC)=-20702.377 | | E(HARM)=961.933 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=26.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=542.308 E(kin)=228.255 temperature=12.547 | | Etotal =397.135 grad(E)=1.336 E(BOND)=115.882 E(ANGL)=84.695 | | E(DIHE)=4.311 E(IMPR)=6.221 E(VDW )=51.320 E(ELEC)=112.850 | | E(HARM)=197.741 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=3.179 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87123 -36.48795 -25.35442 velocity [A/ps] : -0.01082 -0.00966 0.02620 ang. mom. [amu A/ps] : 124648.60095 60372.79826 127549.40425 kin. ener. [Kcal/mol] : 0.32707 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87123 -36.48795 -25.35442 velocity [A/ps] : 0.00419 0.02070 0.00002 ang. mom. [amu A/ps] : 87916.80591 206432.99889-308919.15558 kin. ener. [Kcal/mol] : 0.16262 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87123 -36.48795 -25.35442 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)=-10801.804 E(kin)=5499.531 temperature=302.309 | | Etotal =-16301.335 grad(E)=21.768 E(BOND)=1343.121 E(ANGL)=971.846 | | E(DIHE)=860.684 E(IMPR)=105.049 E(VDW )=1148.448 E(ELEC)=-20763.127 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=25.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7744.781 E(kin)=5216.981 temperature=286.777 | | Etotal =-12961.761 grad(E)=29.407 E(BOND)=2253.443 E(ANGL)=1498.945 | | E(DIHE)=854.500 E(IMPR)=134.410 E(VDW )=1020.276 E(ELEC)=-20255.070 | | E(HARM)=1482.812 E(CDIH)=10.389 E(NCS )=0.000 E(NOE )=38.532 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9032.920 E(kin)=4954.519 temperature=272.350 | | Etotal =-13987.439 grad(E)=27.316 E(BOND)=1915.983 E(ANGL)=1317.362 | | E(DIHE)=860.370 E(IMPR)=115.022 E(VDW )=1134.659 E(ELEC)=-20547.421 | | E(HARM)=1172.196 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=34.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1005.127 E(kin)=247.174 temperature=13.587 | | Etotal =881.973 grad(E)=1.664 E(BOND)=173.499 E(ANGL)=131.659 | | E(DIHE)=2.286 E(IMPR)=8.231 E(VDW )=94.194 E(ELEC)=238.597 | | E(HARM)=509.311 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=3.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7788.891 E(kin)=5480.142 temperature=301.243 | | Etotal =-13269.033 grad(E)=30.037 E(BOND)=2171.723 E(ANGL)=1516.373 | | E(DIHE)=855.529 E(IMPR)=120.628 E(VDW )=1260.689 E(ELEC)=-20590.222 | | E(HARM)=1348.489 E(CDIH)=12.164 E(NCS )=0.000 E(NOE )=35.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7714.220 E(kin)=5474.746 temperature=300.947 | | Etotal =-13188.966 grad(E)=29.067 E(BOND)=2103.989 E(ANGL)=1455.239 | | E(DIHE)=855.691 E(IMPR)=129.472 E(VDW )=1116.998 E(ELEC)=-20292.219 | | E(HARM)=1398.197 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.631 E(kin)=130.038 temperature=7.148 | | Etotal =133.387 grad(E)=0.937 E(BOND)=114.831 E(ANGL)=73.827 | | E(DIHE)=4.411 E(IMPR)=4.952 E(VDW )=72.559 E(ELEC)=123.522 | | E(HARM)=25.828 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8373.570 E(kin)=5214.632 temperature=286.648 | | Etotal =-13588.203 grad(E)=28.191 E(BOND)=2009.986 E(ANGL)=1386.300 | | E(DIHE)=858.030 E(IMPR)=122.247 E(VDW )=1125.828 E(ELEC)=-20419.820 | | E(HARM)=1285.196 E(CDIH)=10.048 E(NCS )=0.000 E(NOE )=33.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=969.645 E(kin)=326.591 temperature=17.953 | | Etotal =746.474 grad(E)=1.609 E(BOND)=174.587 E(ANGL)=127.062 | | E(DIHE)=4.221 E(IMPR)=9.917 E(VDW )=84.538 E(ELEC)=228.856 | | E(HARM)=377.891 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=3.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7839.952 E(kin)=5490.086 temperature=301.790 | | Etotal =-13330.038 grad(E)=28.659 E(BOND)=2013.951 E(ANGL)=1446.408 | | E(DIHE)=861.563 E(IMPR)=123.119 E(VDW )=1038.024 E(ELEC)=-20265.737 | | E(HARM)=1404.892 E(CDIH)=10.102 E(NCS )=0.000 E(NOE )=37.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7867.487 E(kin)=5463.772 temperature=300.344 | | Etotal =-13331.258 grad(E)=28.794 E(BOND)=2067.184 E(ANGL)=1438.217 | | E(DIHE)=862.031 E(IMPR)=115.942 E(VDW )=1130.711 E(ELEC)=-20317.862 | | E(HARM)=1327.993 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=36.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.309 E(kin)=113.482 temperature=6.238 | | Etotal =111.615 grad(E)=0.910 E(BOND)=95.236 E(ANGL)=68.646 | | E(DIHE)=3.844 E(IMPR)=2.952 E(VDW )=91.438 E(ELEC)=112.768 | | E(HARM)=31.650 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=2.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8204.876 E(kin)=5297.679 temperature=291.213 | | Etotal =-13502.554 grad(E)=28.392 E(BOND)=2029.052 E(ANGL)=1403.606 | | E(DIHE)=859.364 E(IMPR)=120.146 E(VDW )=1127.456 E(ELEC)=-20385.834 | | E(HARM)=1299.462 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=34.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=826.976 E(kin)=298.653 temperature=16.417 | | Etotal =624.745 grad(E)=1.443 E(BOND)=155.147 E(ANGL)=113.723 | | E(DIHE)=4.512 E(IMPR)=8.792 E(VDW )=86.929 E(ELEC)=203.631 | | E(HARM)=309.745 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=3.233 | | 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 586647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7967.302 E(kin)=5639.495 temperature=310.003 | | Etotal =-13606.797 grad(E)=27.323 E(BOND)=1908.368 E(ANGL)=1310.744 | | E(DIHE)=868.534 E(IMPR)=121.558 E(VDW )=1190.174 E(ELEC)=-20375.476 | | E(HARM)=1331.324 E(CDIH)=10.600 E(NCS )=0.000 E(NOE )=27.376 | | 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)=-7915.408 E(kin)=5481.596 temperature=301.323 | | Etotal =-13397.005 grad(E)=28.728 E(BOND)=2059.396 E(ANGL)=1430.642 | | E(DIHE)=867.633 E(IMPR)=122.516 E(VDW )=1109.064 E(ELEC)=-20381.805 | | E(HARM)=1351.126 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=36.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.690 E(kin)=95.662 temperature=5.259 | | Etotal =105.185 grad(E)=0.723 E(BOND)=94.172 E(ANGL)=57.287 | | E(DIHE)=3.546 E(IMPR)=2.748 E(VDW )=42.618 E(ELEC)=76.223 | | E(HARM)=42.816 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=4.930 | | 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)=-8132.509 E(kin)=5343.658 temperature=293.741 | | Etotal =-13476.167 grad(E)=28.476 E(BOND)=2036.638 E(ANGL)=1410.365 | | E(DIHE)=861.431 E(IMPR)=120.738 E(VDW )=1122.858 E(ELEC)=-20384.827 | | E(HARM)=1312.378 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=35.146 | | 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)=727.563 E(kin)=274.819 temperature=15.107 | | Etotal =545.513 grad(E)=1.309 E(BOND)=142.978 E(ANGL)=103.234 | | E(DIHE)=5.589 E(IMPR)=7.805 E(VDW )=78.645 E(ELEC)=180.430 | | E(HARM)=270.028 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=3.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87069 -36.48780 -25.35344 velocity [A/ps] : 0.03035 -0.01010 -0.03508 ang. mom. [amu A/ps] : -74716.62966 68767.21211 -15069.84301 kin. ener. [Kcal/mol] : 0.82179 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87069 -36.48780 -25.35344 velocity [A/ps] : 0.01345 -0.01438 -0.00327 ang. mom. [amu A/ps] : -23238.03665-128539.30767 190951.13381 kin. ener. [Kcal/mol] : 0.14534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87069 -36.48780 -25.35344 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)=-7649.574 E(kin)=7288.547 temperature=400.651 | | Etotal =-14938.121 grad(E)=26.805 E(BOND)=1908.368 E(ANGL)=1310.744 | | E(DIHE)=868.534 E(IMPR)=121.558 E(VDW )=1190.174 E(ELEC)=-20375.476 | | E(HARM)=0.000 E(CDIH)=10.600 E(NCS )=0.000 E(NOE )=27.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4041.217 E(kin)=7002.792 temperature=384.944 | | Etotal =-11044.009 grad(E)=34.492 E(BOND)=2766.081 E(ANGL)=1929.569 | | E(DIHE)=856.607 E(IMPR)=141.909 E(VDW )=1029.547 E(ELEC)=-19790.558 | | E(HARM)=1964.706 E(CDIH)=17.341 E(NCS )=0.000 E(NOE )=40.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5608.995 E(kin)=6684.102 temperature=367.425 | | Etotal =-12293.097 grad(E)=32.133 E(BOND)=2465.153 E(ANGL)=1732.633 | | E(DIHE)=867.084 E(IMPR)=128.619 E(VDW )=1163.530 E(ELEC)=-20193.679 | | E(HARM)=1493.552 E(CDIH)=12.786 E(NCS )=0.000 E(NOE )=37.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1190.111 E(kin)=274.565 temperature=15.093 | | Etotal =1068.954 grad(E)=1.777 E(BOND)=182.108 E(ANGL)=147.704 | | E(DIHE)=3.152 E(IMPR)=5.627 E(VDW )=90.079 E(ELEC)=255.028 | | E(HARM)=663.893 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=4.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4123.948 E(kin)=7219.280 temperature=396.844 | | Etotal =-11343.227 grad(E)=35.025 E(BOND)=2781.010 E(ANGL)=1965.922 | | E(DIHE)=856.925 E(IMPR)=133.574 E(VDW )=1239.547 E(ELEC)=-20144.133 | | E(HARM)=1771.968 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=42.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4005.060 E(kin)=7297.706 temperature=401.155 | | Etotal =-11302.766 grad(E)=34.023 E(BOND)=2717.015 E(ANGL)=1902.758 | | E(DIHE)=861.332 E(IMPR)=137.821 E(VDW )=1091.842 E(ELEC)=-19860.568 | | E(HARM)=1790.824 E(CDIH)=13.376 E(NCS )=0.000 E(NOE )=42.834 | | 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)=68.826 E(kin)=128.997 temperature=7.091 | | Etotal =151.325 grad(E)=0.892 E(BOND)=98.517 E(ANGL)=94.735 | | E(DIHE)=4.345 E(IMPR)=4.980 E(VDW )=78.298 E(ELEC)=136.004 | | E(HARM)=61.157 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=4.735 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4807.027 E(kin)=6990.904 temperature=384.290 | | Etotal =-11797.932 grad(E)=33.078 E(BOND)=2591.084 E(ANGL)=1817.695 | | E(DIHE)=864.208 E(IMPR)=133.220 E(VDW )=1127.686 E(ELEC)=-20027.124 | | E(HARM)=1642.188 E(CDIH)=13.081 E(NCS )=0.000 E(NOE )=40.030 | | 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 100 steps ----------------------- | E(kin)+E(total)=1163.487 E(kin)=374.353 temperature=20.578 | | Etotal =909.928 grad(E)=1.694 E(BOND)=193.114 E(ANGL)=150.437 | | E(DIHE)=4.762 E(IMPR)=7.028 E(VDW )=91.691 E(ELEC)=263.645 | | E(HARM)=494.307 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4127.359 E(kin)=7277.285 temperature=400.032 | | Etotal =-11404.645 grad(E)=33.903 E(BOND)=2673.645 E(ANGL)=1933.478 | | E(DIHE)=859.568 E(IMPR)=152.959 E(VDW )=1096.797 E(ELEC)=-19937.557 | | E(HARM)=1754.403 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=50.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4159.143 E(kin)=7276.694 temperature=400.000 | | Etotal =-11435.837 grad(E)=33.855 E(BOND)=2688.213 E(ANGL)=1889.087 | | E(DIHE)=858.347 E(IMPR)=135.458 E(VDW )=1170.992 E(ELEC)=-19966.983 | | E(HARM)=1731.496 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=43.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.466 E(kin)=111.099 temperature=6.107 | | Etotal =114.756 grad(E)=0.815 E(BOND)=99.257 E(ANGL)=73.270 | | E(DIHE)=3.691 E(IMPR)=8.741 E(VDW )=42.452 E(ELEC)=82.911 | | E(HARM)=14.887 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=7.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4591.066 E(kin)=7086.168 temperature=389.527 | | Etotal =-11677.234 grad(E)=33.337 E(BOND)=2623.460 E(ANGL)=1841.493 | | E(DIHE)=862.254 E(IMPR)=133.966 E(VDW )=1142.121 E(ELEC)=-20007.077 | | E(HARM)=1671.957 E(CDIH)=13.448 E(NCS )=0.000 E(NOE )=41.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=998.026 E(kin)=340.135 temperature=18.697 | | Etotal =765.183 grad(E)=1.506 E(BOND)=173.904 E(ANGL)=134.200 | | E(DIHE)=5.224 E(IMPR)=7.714 E(VDW )=81.377 E(ELEC)=222.339 | | E(HARM)=405.881 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4273.617 E(kin)=7430.289 temperature=408.443 | | Etotal =-11703.905 grad(E)=33.221 E(BOND)=2615.482 E(ANGL)=1830.473 | | E(DIHE)=875.396 E(IMPR)=129.946 E(VDW )=1122.885 E(ELEC)=-19994.779 | | E(HARM)=1658.378 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=47.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4160.777 E(kin)=7304.670 temperature=401.538 | | Etotal =-11465.447 grad(E)=33.868 E(BOND)=2676.762 E(ANGL)=1900.662 | | E(DIHE)=866.203 E(IMPR)=140.089 E(VDW )=1111.035 E(ELEC)=-19948.787 | | E(HARM)=1737.355 E(CDIH)=12.413 E(NCS )=0.000 E(NOE )=38.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.478 E(kin)=70.047 temperature=3.851 | | Etotal =94.375 grad(E)=0.505 E(BOND)=100.724 E(ANGL)=55.938 | | E(DIHE)=3.420 E(IMPR)=9.775 E(VDW )=14.401 E(ELEC)=75.722 | | E(HARM)=33.362 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=5.517 | | 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)=-4483.494 E(kin)=7140.793 temperature=392.529 | | Etotal =-11624.287 grad(E)=33.470 E(BOND)=2636.786 E(ANGL)=1856.285 | | E(DIHE)=863.242 E(IMPR)=135.497 E(VDW )=1134.350 E(ELEC)=-19992.504 | | E(HARM)=1688.307 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=40.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=884.425 E(kin)=311.363 temperature=17.116 | | Etotal =670.646 grad(E)=1.348 E(BOND)=160.471 E(ANGL)=122.253 | | E(DIHE)=5.130 E(IMPR)=8.692 E(VDW )=72.109 E(ELEC)=197.854 | | E(HARM)=353.037 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=6.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87835 -36.48609 -25.35079 velocity [A/ps] : 0.00596 0.00602 -0.03586 ang. mom. [amu A/ps] : 129412.53386 267108.50509 73630.91579 kin. ener. [Kcal/mol] : 0.49522 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87835 -36.48609 -25.35079 velocity [A/ps] : -0.03815 -0.00693 0.00307 ang. mom. [amu A/ps] : 222135.50163 14048.44135 191494.20199 kin. ener. [Kcal/mol] : 0.55185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87835 -36.48609 -25.35079 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)=-4229.343 E(kin)=9132.941 temperature=502.038 | | Etotal =-13362.284 grad(E)=32.697 E(BOND)=2615.482 E(ANGL)=1830.473 | | E(DIHE)=875.396 E(IMPR)=129.946 E(VDW )=1122.885 E(ELEC)=-19994.779 | | E(HARM)=0.000 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=47.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-242.671 E(kin)=8929.676 temperature=490.864 | | Etotal =-9172.347 grad(E)=38.272 E(BOND)=3499.759 E(ANGL)=2281.851 | | E(DIHE)=868.263 E(IMPR)=164.954 E(VDW )=907.817 E(ELEC)=-19359.771 | | E(HARM)=2400.696 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=51.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.386 E(kin)=8438.947 temperature=463.889 | | Etotal =-10468.333 grad(E)=36.433 E(BOND)=3089.524 E(ANGL)=2158.615 | | E(DIHE)=866.211 E(IMPR)=139.287 E(VDW )=1109.186 E(ELEC)=-19690.904 | | E(HARM)=1797.472 E(CDIH)=14.154 E(NCS )=0.000 E(NOE )=48.121 | | 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)=1362.183 E(kin)=310.367 temperature=17.061 | | Etotal =1253.710 grad(E)=1.558 E(BOND)=215.274 E(ANGL)=143.727 | | E(DIHE)=4.223 E(IMPR)=10.262 E(VDW )=125.007 E(ELEC)=259.865 | | E(HARM)=815.289 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-327.793 E(kin)=8970.725 temperature=493.121 | | Etotal =-9298.518 grad(E)=38.987 E(BOND)=3515.608 E(ANGL)=2399.470 | | E(DIHE)=861.898 E(IMPR)=141.339 E(VDW )=1145.474 E(ELEC)=-19540.630 | | E(HARM)=2113.994 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=50.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-262.944 E(kin)=9112.659 temperature=500.923 | | Etotal =-9375.603 grad(E)=38.326 E(BOND)=3366.114 E(ANGL)=2341.271 | | E(DIHE)=864.631 E(IMPR)=154.897 E(VDW )=963.467 E(ELEC)=-19300.159 | | E(HARM)=2170.618 E(CDIH)=16.161 E(NCS )=0.000 E(NOE )=47.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.198 E(kin)=118.199 temperature=6.497 | | Etotal =136.887 grad(E)=0.606 E(BOND)=117.521 E(ANGL)=68.494 | | E(DIHE)=2.052 E(IMPR)=7.407 E(VDW )=79.034 E(ELEC)=101.974 | | E(HARM)=82.520 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1146.165 E(kin)=8775.803 temperature=482.406 | | Etotal =-9921.968 grad(E)=37.380 E(BOND)=3227.819 E(ANGL)=2249.943 | | E(DIHE)=865.421 E(IMPR)=147.092 E(VDW )=1036.326 E(ELEC)=-19495.532 | | E(HARM)=1984.045 E(CDIH)=15.158 E(NCS )=0.000 E(NOE )=47.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1307.987 E(kin)=410.635 temperature=22.573 | | Etotal =1045.839 grad(E)=1.514 E(BOND)=221.816 E(ANGL)=144.966 | | E(DIHE)=3.413 E(IMPR)=11.875 E(VDW )=127.456 E(ELEC)=277.731 | | E(HARM)=608.738 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=5.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-410.610 E(kin)=9135.945 temperature=502.203 | | Etotal =-9546.555 grad(E)=37.653 E(BOND)=3193.899 E(ANGL)=2338.890 | | E(DIHE)=870.810 E(IMPR)=156.478 E(VDW )=1017.134 E(ELEC)=-19344.893 | | E(HARM)=2164.383 E(CDIH)=18.702 E(NCS )=0.000 E(NOE )=38.042 | | 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)=-413.808 E(kin)=9110.932 temperature=500.828 | | Etotal =-9524.740 grad(E)=38.141 E(BOND)=3328.995 E(ANGL)=2343.740 | | E(DIHE)=867.851 E(IMPR)=144.391 E(VDW )=1109.029 E(ELEC)=-19466.568 | | E(HARM)=2083.002 E(CDIH)=15.973 E(NCS )=0.000 E(NOE )=48.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.397 E(kin)=100.909 temperature=5.547 | | Etotal =97.323 grad(E)=0.579 E(BOND)=91.450 E(ANGL)=68.144 | | E(DIHE)=4.072 E(IMPR)=9.270 E(VDW )=69.196 E(ELEC)=87.521 | | E(HARM)=31.155 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=5.022 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-902.046 E(kin)=8887.512 temperature=488.547 | | Etotal =-9789.559 grad(E)=37.633 E(BOND)=3261.544 E(ANGL)=2281.209 | | E(DIHE)=866.231 E(IMPR)=146.192 E(VDW )=1060.561 E(ELEC)=-19485.877 | | E(HARM)=2017.031 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=48.122 | | 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 150 steps ----------------------- | E(kin)+E(total)=1122.625 E(kin)=375.189 temperature=20.624 | | Etotal =876.018 grad(E)=1.330 E(BOND)=194.587 E(ANGL)=132.337 | | E(DIHE)=3.822 E(IMPR)=11.148 E(VDW )=116.622 E(ELEC)=232.729 | | E(HARM)=499.541 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-553.056 E(kin)=9268.784 temperature=509.505 | | Etotal =-9821.840 grad(E)=37.376 E(BOND)=3217.219 E(ANGL)=2219.227 | | E(DIHE)=882.121 E(IMPR)=137.913 E(VDW )=1085.830 E(ELEC)=-19401.470 | | E(HARM)=1976.116 E(CDIH)=18.846 E(NCS )=0.000 E(NOE )=42.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-420.429 E(kin)=9124.426 temperature=501.570 | | Etotal =-9544.855 grad(E)=38.128 E(BOND)=3317.432 E(ANGL)=2314.700 | | E(DIHE)=875.061 E(IMPR)=145.225 E(VDW )=1047.039 E(ELEC)=-19416.841 | | E(HARM)=2110.269 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=44.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.778 E(kin)=118.448 temperature=6.511 | | Etotal =149.140 grad(E)=0.735 E(BOND)=109.175 E(ANGL)=61.498 | | E(DIHE)=7.230 E(IMPR)=3.886 E(VDW )=17.926 E(ELEC)=75.698 | | E(HARM)=77.869 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=5.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-781.642 E(kin)=8946.741 temperature=491.802 | | Etotal =-9728.383 grad(E)=37.757 E(BOND)=3275.516 E(ANGL)=2289.582 | | E(DIHE)=868.439 E(IMPR)=145.950 E(VDW )=1057.180 E(ELEC)=-19468.618 | | E(HARM)=2040.340 E(CDIH)=16.036 E(NCS )=0.000 E(NOE )=47.193 | | 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)=994.985 E(kin)=345.842 temperature=19.011 | | Etotal =769.639 grad(E)=1.228 E(BOND)=178.783 E(ANGL)=119.544 | | E(DIHE)=6.216 E(IMPR)=9.856 E(VDW )=101.563 E(ELEC)=207.240 | | E(HARM)=436.236 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=5.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.02552 -0.01791 -0.05152 ang. mom. [amu A/ps] :-170508.51431 -73481.42178-160788.21878 kin. ener. [Kcal/mol] : 1.32245 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.01012 0.00626 -0.02423 ang. mom. [amu A/ps] : 279117.79298 233743.49432-220563.04501 kin. ener. [Kcal/mol] : 0.26566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 15191 exclusions, 5050 interactions(1-4) and 10141 GB exclusions NBONDS: found 588108 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)=-820.419 E(kin)=9213.296 temperature=506.455 | | Etotal =-10033.715 grad(E)=36.995 E(BOND)=3217.219 E(ANGL)=2219.227 | | E(DIHE)=2646.362 E(IMPR)=137.913 E(VDW )=1085.830 E(ELEC)=-19401.470 | | E(HARM)=0.000 E(CDIH)=18.846 E(NCS )=0.000 E(NOE )=42.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-732.151 E(kin)=9177.557 temperature=504.490 | | Etotal =-9909.708 grad(E)=36.426 E(BOND)=3030.694 E(ANGL)=2433.612 | | E(DIHE)=2227.430 E(IMPR)=173.625 E(VDW )=778.482 E(ELEC)=-18625.637 | | E(HARM)=0.000 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=55.630 | | 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)=-764.374 E(kin)=9083.243 temperature=499.306 | | Etotal =-9847.617 grad(E)=36.814 E(BOND)=3136.180 E(ANGL)=2393.887 | | E(DIHE)=2398.790 E(IMPR)=157.448 E(VDW )=1034.445 E(ELEC)=-19039.707 | | E(HARM)=0.000 E(CDIH)=19.096 E(NCS )=0.000 E(NOE )=52.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.813 E(kin)=142.789 temperature=7.849 | | Etotal =176.920 grad(E)=0.276 E(BOND)=92.242 E(ANGL)=88.545 | | E(DIHE)=120.716 E(IMPR)=11.211 E(VDW )=149.430 E(ELEC)=265.483 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=10.161 | | 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 588584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-979.047 E(kin)=9113.484 temperature=500.968 | | Etotal =-10092.531 grad(E)=36.724 E(BOND)=3029.322 E(ANGL)=2509.111 | | E(DIHE)=2050.749 E(IMPR)=184.405 E(VDW )=577.806 E(ELEC)=-18520.458 | | E(HARM)=0.000 E(CDIH)=14.692 E(NCS )=0.000 E(NOE )=61.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-830.209 E(kin)=9126.934 temperature=501.708 | | Etotal =-9957.143 grad(E)=36.700 E(BOND)=3086.738 E(ANGL)=2501.536 | | E(DIHE)=2125.826 E(IMPR)=177.274 E(VDW )=628.654 E(ELEC)=-18561.535 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=68.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.250 E(kin)=93.426 temperature=5.136 | | Etotal =122.617 grad(E)=0.299 E(BOND)=85.700 E(ANGL)=42.112 | | E(DIHE)=53.705 E(IMPR)=7.833 E(VDW )=62.891 E(ELEC)=48.415 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=11.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-797.292 E(kin)=9105.088 temperature=500.507 | | Etotal =-9902.380 grad(E)=36.757 E(BOND)=3111.459 E(ANGL)=2447.711 | | E(DIHE)=2262.308 E(IMPR)=167.361 E(VDW )=831.549 E(ELEC)=-18800.621 | | E(HARM)=0.000 E(CDIH)=17.495 E(NCS )=0.000 E(NOE )=60.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.542 E(kin)=122.620 temperature=6.740 | | Etotal =161.761 grad(E)=0.293 E(BOND)=92.400 E(ANGL)=87.772 | | E(DIHE)=165.395 E(IMPR)=13.849 E(VDW )=233.043 E(ELEC)=305.900 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=13.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1311.644 E(kin)=9255.903 temperature=508.797 | | Etotal =-10567.547 grad(E)=36.112 E(BOND)=2874.381 E(ANGL)=2533.523 | | E(DIHE)=2039.466 E(IMPR)=202.658 E(VDW )=592.166 E(ELEC)=-18907.617 | | E(HARM)=0.000 E(CDIH)=29.098 E(NCS )=0.000 E(NOE )=68.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1116.530 E(kin)=9140.422 temperature=502.449 | | Etotal =-10256.952 grad(E)=36.410 E(BOND)=3037.125 E(ANGL)=2510.170 | | E(DIHE)=2042.656 E(IMPR)=203.912 E(VDW )=617.508 E(ELEC)=-18764.700 | | E(HARM)=0.000 E(CDIH)=19.332 E(NCS )=0.000 E(NOE )=77.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.863 E(kin)=83.203 temperature=4.574 | | Etotal =142.912 grad(E)=0.244 E(BOND)=82.627 E(ANGL)=35.093 | | E(DIHE)=12.644 E(IMPR)=7.924 E(VDW )=25.634 E(ELEC)=117.648 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=10.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-903.704 E(kin)=9116.866 temperature=501.154 | | Etotal =-10020.570 grad(E)=36.641 E(BOND)=3086.681 E(ANGL)=2468.531 | | E(DIHE)=2189.091 E(IMPR)=179.545 E(VDW )=760.202 E(ELEC)=-18788.647 | | E(HARM)=0.000 E(CDIH)=18.107 E(NCS )=0.000 E(NOE )=65.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.030 E(kin)=112.289 temperature=6.173 | | Etotal =228.452 grad(E)=0.322 E(BOND)=95.893 E(ANGL)=80.083 | | E(DIHE)=170.329 E(IMPR)=21.111 E(VDW )=215.884 E(ELEC)=259.391 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=14.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1563.911 E(kin)=9136.618 temperature=502.240 | | Etotal =-10700.529 grad(E)=35.779 E(BOND)=2979.975 E(ANGL)=2520.236 | | E(DIHE)=1961.452 E(IMPR)=215.125 E(VDW )=782.094 E(ELEC)=-19270.348 | | E(HARM)=0.000 E(CDIH)=30.437 E(NCS )=0.000 E(NOE )=80.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1456.848 E(kin)=9123.374 temperature=501.512 | | Etotal =-10580.222 grad(E)=36.099 E(BOND)=2998.698 E(ANGL)=2530.136 | | E(DIHE)=2004.429 E(IMPR)=207.968 E(VDW )=709.090 E(ELEC)=-19128.575 | | E(HARM)=0.000 E(CDIH)=21.967 E(NCS )=0.000 E(NOE )=76.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.701 E(kin)=62.071 temperature=3.412 | | Etotal =78.068 grad(E)=0.227 E(BOND)=58.494 E(ANGL)=36.510 | | E(DIHE)=19.553 E(IMPR)=7.931 E(VDW )=54.885 E(ELEC)=76.470 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1041.990 E(kin)=9118.493 temperature=501.244 | | Etotal =-10160.483 grad(E)=36.506 E(BOND)=3064.686 E(ANGL)=2483.932 | | E(DIHE)=2142.925 E(IMPR)=186.650 E(VDW )=747.424 E(ELEC)=-18873.629 | | E(HARM)=0.000 E(CDIH)=19.072 E(NCS )=0.000 E(NOE )=68.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=289.952 E(kin)=102.116 temperature=5.613 | | Etotal =315.267 grad(E)=0.382 E(BOND)=95.934 E(ANGL)=76.517 | | E(DIHE)=168.072 E(IMPR)=22.393 E(VDW )=190.256 E(ELEC)=271.276 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=13.948 | | 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 602731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1821.585 E(kin)=9153.442 temperature=503.165 | | Etotal =-10975.027 grad(E)=35.287 E(BOND)=2927.183 E(ANGL)=2515.840 | | E(DIHE)=1990.088 E(IMPR)=214.880 E(VDW )=648.204 E(ELEC)=-19370.924 | | E(HARM)=0.000 E(CDIH)=18.976 E(NCS )=0.000 E(NOE )=80.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1722.022 E(kin)=9127.173 temperature=501.721 | | Etotal =-10849.194 grad(E)=35.782 E(BOND)=2956.838 E(ANGL)=2538.145 | | E(DIHE)=1960.803 E(IMPR)=212.634 E(VDW )=718.806 E(ELEC)=-19329.816 | | E(HARM)=0.000 E(CDIH)=21.023 E(NCS )=0.000 E(NOE )=72.374 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.838 E(kin)=66.529 temperature=3.657 | | Etotal =89.062 grad(E)=0.289 E(BOND)=62.331 E(ANGL)=42.288 | | E(DIHE)=12.884 E(IMPR)=4.874 E(VDW )=52.085 E(ELEC)=39.321 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=6.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1177.997 E(kin)=9120.229 temperature=501.339 | | Etotal =-10298.225 grad(E)=36.361 E(BOND)=3043.116 E(ANGL)=2494.775 | | E(DIHE)=2106.501 E(IMPR)=191.847 E(VDW )=741.700 E(ELEC)=-18964.867 | | E(HARM)=0.000 E(CDIH)=19.462 E(NCS )=0.000 E(NOE )=69.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=377.398 E(kin)=96.122 temperature=5.284 | | Etotal =396.223 grad(E)=0.466 E(BOND)=100.004 E(ANGL)=74.241 | | E(DIHE)=167.149 E(IMPR)=22.670 E(VDW )=172.138 E(ELEC)=304.103 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=12.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1907.499 E(kin)=8994.226 temperature=494.413 | | Etotal =-10901.725 grad(E)=35.994 E(BOND)=3047.870 E(ANGL)=2548.211 | | E(DIHE)=1983.863 E(IMPR)=231.433 E(VDW )=705.938 E(ELEC)=-19507.886 | | E(HARM)=0.000 E(CDIH)=23.352 E(NCS )=0.000 E(NOE )=65.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1875.582 E(kin)=9103.864 temperature=500.439 | | Etotal =-10979.446 grad(E)=35.719 E(BOND)=2938.863 E(ANGL)=2520.906 | | E(DIHE)=1984.539 E(IMPR)=229.861 E(VDW )=705.444 E(ELEC)=-19455.502 | | E(HARM)=0.000 E(CDIH)=20.199 E(NCS )=0.000 E(NOE )=76.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.488 E(kin)=69.766 temperature=3.835 | | Etotal =81.111 grad(E)=0.322 E(BOND)=59.325 E(ANGL)=45.687 | | E(DIHE)=6.128 E(IMPR)=5.688 E(VDW )=28.674 E(ELEC)=51.980 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=8.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1294.261 E(kin)=9117.501 temperature=501.189 | | Etotal =-10411.762 grad(E)=36.254 E(BOND)=3025.741 E(ANGL)=2499.130 | | E(DIHE)=2086.174 E(IMPR)=198.183 E(VDW )=735.658 E(ELEC)=-19046.639 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=70.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=432.091 E(kin)=92.455 temperature=5.082 | | Etotal =443.144 grad(E)=0.506 E(BOND)=102.128 E(ANGL)=70.964 | | E(DIHE)=159.231 E(IMPR)=25.187 E(VDW )=158.153 E(ELEC)=333.091 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=12.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2086.432 E(kin)=9111.066 temperature=500.835 | | Etotal =-11197.498 grad(E)=35.867 E(BOND)=2951.302 E(ANGL)=2441.173 | | E(DIHE)=2007.883 E(IMPR)=196.756 E(VDW )=677.427 E(ELEC)=-19553.995 | | E(HARM)=0.000 E(CDIH)=18.804 E(NCS )=0.000 E(NOE )=63.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1953.268 E(kin)=9121.645 temperature=501.417 | | Etotal =-11074.912 grad(E)=35.720 E(BOND)=2934.784 E(ANGL)=2494.244 | | E(DIHE)=1994.297 E(IMPR)=215.104 E(VDW )=649.561 E(ELEC)=-19448.977 | | E(HARM)=0.000 E(CDIH)=19.452 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)=55.266 E(kin)=43.382 temperature=2.385 | | Etotal =80.848 grad(E)=0.228 E(BOND)=40.733 E(ANGL)=41.760 | | E(DIHE)=14.100 E(IMPR)=10.008 E(VDW )=37.216 E(ELEC)=62.876 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1388.405 E(kin)=9118.093 temperature=501.222 | | Etotal =-10506.498 grad(E)=36.178 E(BOND)=3012.747 E(ANGL)=2498.432 | | E(DIHE)=2073.048 E(IMPR)=200.600 E(VDW )=723.358 E(ELEC)=-19104.116 | | E(HARM)=0.000 E(CDIH)=19.566 E(NCS )=0.000 E(NOE )=69.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=462.218 E(kin)=87.165 temperature=4.791 | | Etotal =472.341 grad(E)=0.511 E(BOND)=100.946 E(ANGL)=67.591 | | E(DIHE)=150.978 E(IMPR)=24.354 E(VDW )=150.149 E(ELEC)=339.832 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=11.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2081.250 E(kin)=9172.692 temperature=504.223 | | Etotal =-11253.942 grad(E)=35.586 E(BOND)=2937.316 E(ANGL)=2392.239 | | E(DIHE)=1992.172 E(IMPR)=209.551 E(VDW )=729.597 E(ELEC)=-19611.875 | | E(HARM)=0.000 E(CDIH)=25.185 E(NCS )=0.000 E(NOE )=71.874 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.614 E(kin)=9096.075 temperature=500.011 | | Etotal =-11199.689 grad(E)=35.601 E(BOND)=2923.518 E(ANGL)=2440.872 | | E(DIHE)=1984.488 E(IMPR)=210.663 E(VDW )=706.880 E(ELEC)=-19558.257 | | E(HARM)=0.000 E(CDIH)=21.524 E(NCS )=0.000 E(NOE )=70.622 | | 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)=22.898 E(kin)=42.089 temperature=2.314 | | Etotal =45.672 grad(E)=0.204 E(BOND)=41.183 E(ANGL)=29.488 | | E(DIHE)=8.814 E(IMPR)=5.546 E(VDW )=21.516 E(ELEC)=38.030 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=9.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1477.806 E(kin)=9115.341 temperature=501.070 | | Etotal =-10593.147 grad(E)=36.106 E(BOND)=3001.593 E(ANGL)=2491.237 | | E(DIHE)=2061.978 E(IMPR)=201.858 E(VDW )=721.298 E(ELEC)=-19160.884 | | E(HARM)=0.000 E(CDIH)=19.811 E(NCS )=0.000 E(NOE )=69.961 | | 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 400 steps ----------------------- | E(kin)+E(total)=492.903 E(kin)=83.202 temperature=4.574 | | Etotal =498.031 grad(E)=0.520 E(BOND)=99.996 E(ANGL)=66.847 | | E(DIHE)=144.266 E(IMPR)=23.106 E(VDW )=140.763 E(ELEC)=351.837 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=11.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2343.017 E(kin)=9103.957 temperature=500.445 | | Etotal =-11446.975 grad(E)=35.621 E(BOND)=2923.769 E(ANGL)=2377.449 | | E(DIHE)=1969.204 E(IMPR)=193.969 E(VDW )=668.068 E(ELEC)=-19679.526 | | E(HARM)=0.000 E(CDIH)=29.698 E(NCS )=0.000 E(NOE )=70.394 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2304.259 E(kin)=9127.833 temperature=501.757 | | Etotal =-11432.092 grad(E)=35.418 E(BOND)=2901.484 E(ANGL)=2409.216 | | E(DIHE)=1974.853 E(IMPR)=203.191 E(VDW )=735.436 E(ELEC)=-19750.895 | | E(HARM)=0.000 E(CDIH)=23.860 E(NCS )=0.000 E(NOE )=70.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.611 E(kin)=52.670 temperature=2.895 | | Etotal =56.598 grad(E)=0.234 E(BOND)=46.667 E(ANGL)=29.170 | | E(DIHE)=4.961 E(IMPR)=7.732 E(VDW )=38.844 E(ELEC)=54.568 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=5.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1569.634 E(kin)=9116.729 temperature=501.147 | | Etotal =-10686.363 grad(E)=36.029 E(BOND)=2990.470 E(ANGL)=2482.123 | | E(DIHE)=2052.298 E(IMPR)=202.006 E(VDW )=722.869 E(ELEC)=-19226.440 | | E(HARM)=0.000 E(CDIH)=20.261 E(NCS )=0.000 E(NOE )=70.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=533.015 E(kin)=80.480 temperature=4.424 | | Etotal =538.837 grad(E)=0.541 E(BOND)=100.598 E(ANGL)=68.782 | | E(DIHE)=138.754 E(IMPR)=21.941 E(VDW )=133.417 E(ELEC)=380.456 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=11.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2376.592 E(kin)=9189.592 temperature=505.152 | | Etotal =-11566.184 grad(E)=35.065 E(BOND)=2863.247 E(ANGL)=2489.738 | | E(DIHE)=1963.214 E(IMPR)=225.213 E(VDW )=793.079 E(ELEC)=-19982.287 | | E(HARM)=0.000 E(CDIH)=23.521 E(NCS )=0.000 E(NOE )=58.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.749 E(kin)=9100.053 temperature=500.230 | | Etotal =-11474.802 grad(E)=35.371 E(BOND)=2889.943 E(ANGL)=2449.742 | | E(DIHE)=1952.383 E(IMPR)=209.286 E(VDW )=712.423 E(ELEC)=-19784.223 | | E(HARM)=0.000 E(CDIH)=26.525 E(NCS )=0.000 E(NOE )=69.119 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.055 E(kin)=44.318 temperature=2.436 | | Etotal =48.095 grad(E)=0.187 E(BOND)=45.268 E(ANGL)=35.914 | | E(DIHE)=14.546 E(IMPR)=12.398 E(VDW )=52.316 E(ELEC)=88.452 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=9.105 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1650.146 E(kin)=9115.061 temperature=501.055 | | Etotal =-10765.207 grad(E)=35.963 E(BOND)=2980.417 E(ANGL)=2478.885 | | E(DIHE)=2042.306 E(IMPR)=202.734 E(VDW )=721.825 E(ELEC)=-19282.219 | | E(HARM)=0.000 E(CDIH)=20.887 E(NCS )=0.000 E(NOE )=69.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=560.447 E(kin)=77.787 temperature=4.276 | | Etotal =563.462 grad(E)=0.553 E(BOND)=101.106 E(ANGL)=66.942 | | E(DIHE)=135.081 E(IMPR)=21.293 E(VDW )=127.685 E(ELEC)=398.818 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=10.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2443.324 E(kin)=9165.852 temperature=503.847 | | Etotal =-11609.176 grad(E)=35.130 E(BOND)=2820.461 E(ANGL)=2436.431 | | E(DIHE)=1944.540 E(IMPR)=207.931 E(VDW )=655.777 E(ELEC)=-19767.344 | | E(HARM)=0.000 E(CDIH)=36.522 E(NCS )=0.000 E(NOE )=56.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2432.867 E(kin)=9104.154 temperature=500.455 | | Etotal =-11537.021 grad(E)=35.279 E(BOND)=2880.031 E(ANGL)=2478.896 | | E(DIHE)=1953.729 E(IMPR)=212.113 E(VDW )=686.470 E(ELEC)=-19835.747 | | E(HARM)=0.000 E(CDIH)=23.008 E(NCS )=0.000 E(NOE )=64.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.392 E(kin)=36.303 temperature=1.996 | | Etotal =34.875 grad(E)=0.166 E(BOND)=51.244 E(ANGL)=22.947 | | E(DIHE)=8.902 E(IMPR)=8.550 E(VDW )=52.373 E(ELEC)=71.602 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=5.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1721.302 E(kin)=9114.070 temperature=501.000 | | Etotal =-10835.372 grad(E)=35.901 E(BOND)=2971.291 E(ANGL)=2478.886 | | E(DIHE)=2034.254 E(IMPR)=203.587 E(VDW )=718.611 E(ELEC)=-19332.539 | | E(HARM)=0.000 E(CDIH)=21.080 E(NCS )=0.000 E(NOE )=69.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=579.828 E(kin)=75.036 temperature=4.125 | | Etotal =581.350 grad(E)=0.565 E(BOND)=101.807 E(ANGL)=64.201 | | E(DIHE)=131.316 E(IMPR)=20.642 E(VDW )=123.183 E(ELEC)=412.776 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=10.614 | | 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 664366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2468.835 E(kin)=9097.670 temperature=500.099 | | Etotal =-11566.505 grad(E)=35.405 E(BOND)=2862.506 E(ANGL)=2459.512 | | E(DIHE)=1941.979 E(IMPR)=204.085 E(VDW )=497.987 E(ELEC)=-19639.177 | | E(HARM)=0.000 E(CDIH)=36.598 E(NCS )=0.000 E(NOE )=70.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2475.541 E(kin)=9098.239 temperature=500.130 | | Etotal =-11573.780 grad(E)=35.266 E(BOND)=2876.693 E(ANGL)=2446.523 | | E(DIHE)=1940.962 E(IMPR)=201.841 E(VDW )=626.271 E(ELEC)=-19756.459 | | E(HARM)=0.000 E(CDIH)=25.822 E(NCS )=0.000 E(NOE )=64.567 | | 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)=11.843 E(kin)=33.796 temperature=1.858 | | Etotal =33.559 grad(E)=0.174 E(BOND)=43.043 E(ANGL)=28.400 | | E(DIHE)=6.253 E(IMPR)=4.643 E(VDW )=64.908 E(ELEC)=83.047 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=7.842 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1784.155 E(kin)=9112.751 temperature=500.928 | | Etotal =-10896.906 grad(E)=35.848 E(BOND)=2963.408 E(ANGL)=2476.189 | | E(DIHE)=2026.479 E(IMPR)=203.441 E(VDW )=710.916 E(ELEC)=-19367.866 | | E(HARM)=0.000 E(CDIH)=21.475 E(NCS )=0.000 E(NOE )=69.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=593.002 E(kin)=72.632 temperature=3.993 | | Etotal =592.916 grad(E)=0.571 E(BOND)=101.680 E(ANGL)=62.654 | | E(DIHE)=128.355 E(IMPR)=19.815 E(VDW )=122.115 E(ELEC)=412.901 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=10.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2548.704 E(kin)=9003.168 temperature=494.904 | | Etotal =-11551.872 grad(E)=35.225 E(BOND)=2930.205 E(ANGL)=2494.490 | | E(DIHE)=1896.530 E(IMPR)=204.720 E(VDW )=647.885 E(ELEC)=-19831.204 | | E(HARM)=0.000 E(CDIH)=25.020 E(NCS )=0.000 E(NOE )=80.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.594 E(kin)=9102.536 temperature=500.366 | | Etotal =-11595.130 grad(E)=35.198 E(BOND)=2859.474 E(ANGL)=2461.913 | | E(DIHE)=1911.009 E(IMPR)=208.606 E(VDW )=589.649 E(ELEC)=-19723.164 | | E(HARM)=0.000 E(CDIH)=25.106 E(NCS )=0.000 E(NOE )=72.277 | | 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)=24.842 E(kin)=50.908 temperature=2.798 | | Etotal =54.684 grad(E)=0.238 E(BOND)=58.369 E(ANGL)=39.782 | | E(DIHE)=13.014 E(IMPR)=4.308 E(VDW )=74.152 E(ELEC)=73.220 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=7.913 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1838.651 E(kin)=9111.965 temperature=500.885 | | Etotal =-10950.615 grad(E)=35.798 E(BOND)=2955.413 E(ANGL)=2475.091 | | E(DIHE)=2017.597 E(IMPR)=203.838 E(VDW )=701.587 E(ELEC)=-19395.197 | | E(HARM)=0.000 E(CDIH)=21.754 E(NCS )=0.000 E(NOE )=69.300 | | 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 650 steps ----------------------- | E(kin)+E(total)=600.238 E(kin)=71.249 temperature=3.917 | | Etotal =599.461 grad(E)=0.579 E(BOND)=102.824 E(ANGL)=61.317 | | E(DIHE)=127.151 E(IMPR)=19.124 E(VDW )=123.418 E(ELEC)=408.349 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=10.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2641.248 E(kin)=9074.899 temperature=498.847 | | Etotal =-11716.146 grad(E)=35.365 E(BOND)=2896.991 E(ANGL)=2431.941 | | E(DIHE)=1919.552 E(IMPR)=209.407 E(VDW )=560.884 E(ELEC)=-19834.271 | | E(HARM)=0.000 E(CDIH)=30.824 E(NCS )=0.000 E(NOE )=68.525 | | 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)=-2567.153 E(kin)=9110.615 temperature=500.811 | | Etotal =-11677.768 grad(E)=35.066 E(BOND)=2847.157 E(ANGL)=2428.887 | | E(DIHE)=1905.605 E(IMPR)=203.536 E(VDW )=599.634 E(ELEC)=-19765.475 | | E(HARM)=0.000 E(CDIH)=21.917 E(NCS )=0.000 E(NOE )=80.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.417 E(kin)=43.524 temperature=2.393 | | Etotal =69.338 grad(E)=0.206 E(BOND)=47.642 E(ANGL)=39.244 | | E(DIHE)=13.581 E(IMPR)=6.059 E(VDW )=31.418 E(ELEC)=47.393 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=10.350 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1890.686 E(kin)=9111.868 temperature=500.879 | | Etotal =-11002.555 grad(E)=35.746 E(BOND)=2947.681 E(ANGL)=2471.791 | | E(DIHE)=2009.598 E(IMPR)=203.817 E(VDW )=694.305 E(ELEC)=-19421.645 | | E(HARM)=0.000 E(CDIH)=21.766 E(NCS )=0.000 E(NOE )=70.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=608.227 E(kin)=69.637 temperature=3.828 | | Etotal =607.535 grad(E)=0.592 E(BOND)=103.716 E(ANGL)=61.178 | | E(DIHE)=125.927 E(IMPR)=18.500 E(VDW )=122.082 E(ELEC)=405.084 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=10.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2772.695 E(kin)=9151.932 temperature=503.082 | | Etotal =-11924.627 grad(E)=34.684 E(BOND)=2806.384 E(ANGL)=2437.479 | | E(DIHE)=1889.502 E(IMPR)=190.913 E(VDW )=615.827 E(ELEC)=-19934.544 | | E(HARM)=0.000 E(CDIH)=14.085 E(NCS )=0.000 E(NOE )=55.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2706.062 E(kin)=9111.863 temperature=500.879 | | Etotal =-11817.925 grad(E)=34.933 E(BOND)=2835.653 E(ANGL)=2421.688 | | E(DIHE)=1906.110 E(IMPR)=200.703 E(VDW )=625.311 E(ELEC)=-19894.750 | | E(HARM)=0.000 E(CDIH)=21.096 E(NCS )=0.000 E(NOE )=66.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.528 E(kin)=49.610 temperature=2.727 | | Etotal =61.526 grad(E)=0.260 E(BOND)=62.213 E(ANGL)=28.466 | | E(DIHE)=15.026 E(IMPR)=4.382 E(VDW )=27.490 E(ELEC)=64.298 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=8.022 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1945.045 E(kin)=9111.868 temperature=500.879 | | Etotal =-11056.913 grad(E)=35.692 E(BOND)=2940.212 E(ANGL)=2468.451 | | E(DIHE)=2002.698 E(IMPR)=203.609 E(VDW )=689.705 E(ELEC)=-19453.185 | | E(HARM)=0.000 E(CDIH)=21.721 E(NCS )=0.000 E(NOE )=69.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=621.879 E(kin)=68.484 temperature=3.765 | | Etotal =621.379 grad(E)=0.610 E(BOND)=105.255 E(ANGL)=60.856 | | E(DIHE)=124.426 E(IMPR)=17.925 E(VDW )=119.403 E(ELEC)=409.092 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=10.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2762.231 E(kin)=9132.233 temperature=501.999 | | Etotal =-11894.464 grad(E)=35.118 E(BOND)=2762.971 E(ANGL)=2448.730 | | E(DIHE)=1910.806 E(IMPR)=199.963 E(VDW )=627.102 E(ELEC)=-19934.193 | | E(HARM)=0.000 E(CDIH)=23.426 E(NCS )=0.000 E(NOE )=66.731 | | 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)=-2839.969 E(kin)=9095.038 temperature=499.954 | | Etotal =-11935.007 grad(E)=34.900 E(BOND)=2828.707 E(ANGL)=2398.511 | | E(DIHE)=1894.267 E(IMPR)=196.548 E(VDW )=568.779 E(ELEC)=-19918.175 | | E(HARM)=0.000 E(CDIH)=21.916 E(NCS )=0.000 E(NOE )=74.440 | | 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)=46.098 E(kin)=57.379 temperature=3.154 | | Etotal =69.927 grad(E)=0.215 E(BOND)=60.180 E(ANGL)=28.931 | | E(DIHE)=14.479 E(IMPR)=7.503 E(VDW )=40.805 E(ELEC)=40.025 | | E(HARM)=0.000 E(CDIH)=3.898 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 800 steps ----------------------------- | E(kin)+E(total)=-2000.978 E(kin)=9110.816 temperature=500.822 | | Etotal =-11111.794 grad(E)=35.642 E(BOND)=2933.243 E(ANGL)=2464.079 | | E(DIHE)=1995.922 E(IMPR)=203.168 E(VDW )=682.147 E(ELEC)=-19482.247 | | E(HARM)=0.000 E(CDIH)=21.734 E(NCS )=0.000 E(NOE )=70.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=640.018 E(kin)=67.965 temperature=3.736 | | Etotal =638.329 grad(E)=0.624 E(BOND)=106.495 E(ANGL)=61.733 | | E(DIHE)=123.354 E(IMPR)=17.540 E(VDW )=119.695 E(ELEC)=411.904 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=10.473 | | 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 700326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2959.898 E(kin)=9074.202 temperature=498.809 | | Etotal =-12034.101 grad(E)=35.151 E(BOND)=2812.139 E(ANGL)=2364.546 | | E(DIHE)=1883.494 E(IMPR)=185.574 E(VDW )=840.985 E(ELEC)=-20226.098 | | E(HARM)=0.000 E(CDIH)=30.825 E(NCS )=0.000 E(NOE )=74.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2855.109 E(kin)=9120.003 temperature=501.327 | | Etotal =-11975.112 grad(E)=34.907 E(BOND)=2831.022 E(ANGL)=2399.036 | | E(DIHE)=1895.172 E(IMPR)=182.430 E(VDW )=701.174 E(ELEC)=-20074.918 | | E(HARM)=0.000 E(CDIH)=26.077 E(NCS )=0.000 E(NOE )=64.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.341 E(kin)=44.865 temperature=2.466 | | Etotal =62.217 grad(E)=0.168 E(BOND)=32.840 E(ANGL)=47.033 | | E(DIHE)=10.204 E(IMPR)=7.149 E(VDW )=81.817 E(ELEC)=115.616 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=10.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2051.221 E(kin)=9111.356 temperature=500.851 | | Etotal =-11162.577 grad(E)=35.599 E(BOND)=2927.230 E(ANGL)=2460.253 | | E(DIHE)=1989.995 E(IMPR)=201.948 E(VDW )=683.267 E(ELEC)=-19517.110 | | E(HARM)=0.000 E(CDIH)=21.989 E(NCS )=0.000 E(NOE )=69.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=652.701 E(kin)=66.863 temperature=3.675 | | Etotal =651.910 grad(E)=0.630 E(BOND)=106.377 E(ANGL)=62.858 | | E(DIHE)=122.022 E(IMPR)=17.787 E(VDW )=117.889 E(ELEC)=424.167 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=10.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2934.395 E(kin)=9121.770 temperature=501.424 | | Etotal =-12056.166 grad(E)=34.622 E(BOND)=2781.094 E(ANGL)=2340.516 | | E(DIHE)=1895.948 E(IMPR)=193.646 E(VDW )=565.029 E(ELEC)=-19936.334 | | E(HARM)=0.000 E(CDIH)=23.681 E(NCS )=0.000 E(NOE )=80.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2905.312 E(kin)=9093.005 temperature=499.842 | | Etotal =-11998.316 grad(E)=34.800 E(BOND)=2817.324 E(ANGL)=2407.259 | | E(DIHE)=1890.242 E(IMPR)=188.546 E(VDW )=671.231 E(ELEC)=-20063.181 | | E(HARM)=0.000 E(CDIH)=20.606 E(NCS )=0.000 E(NOE )=69.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.402 E(kin)=64.831 temperature=3.564 | | Etotal =75.673 grad(E)=0.266 E(BOND)=57.066 E(ANGL)=41.353 | | E(DIHE)=9.280 E(IMPR)=4.204 E(VDW )=113.867 E(ELEC)=152.853 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2098.670 E(kin)=9110.337 temperature=500.795 | | Etotal =-11209.007 grad(E)=35.555 E(BOND)=2921.124 E(ANGL)=2457.309 | | E(DIHE)=1984.453 E(IMPR)=201.203 E(VDW )=682.598 E(ELEC)=-19547.448 | | E(HARM)=0.000 E(CDIH)=21.912 E(NCS )=0.000 E(NOE )=69.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=663.907 E(kin)=66.884 temperature=3.677 | | Etotal =662.074 grad(E)=0.642 E(BOND)=107.248 E(ANGL)=63.039 | | E(DIHE)=120.785 E(IMPR)=17.585 E(VDW )=117.702 E(ELEC)=432.281 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=10.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2758.420 E(kin)=9120.471 temperature=501.352 | | Etotal =-11878.891 grad(E)=34.736 E(BOND)=2776.869 E(ANGL)=2372.107 | | E(DIHE)=1871.337 E(IMPR)=194.006 E(VDW )=552.276 E(ELEC)=-19756.357 | | E(HARM)=0.000 E(CDIH)=31.825 E(NCS )=0.000 E(NOE )=79.046 | | 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)=-2814.775 E(kin)=9073.538 temperature=498.772 | | Etotal =-11888.313 grad(E)=34.941 E(BOND)=2838.430 E(ANGL)=2400.680 | | E(DIHE)=1888.125 E(IMPR)=195.966 E(VDW )=584.690 E(ELEC)=-19885.149 | | E(HARM)=0.000 E(CDIH)=23.556 E(NCS )=0.000 E(NOE )=65.390 | | 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)=47.476 E(kin)=47.693 temperature=2.622 | | Etotal =50.690 grad(E)=0.281 E(BOND)=45.591 E(ANGL)=40.920 | | E(DIHE)=19.406 E(IMPR)=2.992 E(VDW )=23.119 E(ELEC)=54.647 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=8.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2136.360 E(kin)=9108.400 temperature=500.689 | | Etotal =-11244.760 grad(E)=35.522 E(BOND)=2916.772 E(ANGL)=2454.329 | | E(DIHE)=1979.383 E(IMPR)=200.928 E(VDW )=677.445 E(ELEC)=-19565.221 | | E(HARM)=0.000 E(CDIH)=21.999 E(NCS )=0.000 E(NOE )=69.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=665.779 E(kin)=66.522 temperature=3.657 | | Etotal =662.129 grad(E)=0.643 E(BOND)=106.522 E(ANGL)=63.347 | | E(DIHE)=119.598 E(IMPR)=17.169 E(VDW )=116.750 E(ELEC)=427.639 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=10.354 | | 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 713328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2743.476 E(kin)=9091.573 temperature=499.764 | | Etotal =-11835.049 grad(E)=35.145 E(BOND)=2864.270 E(ANGL)=2438.044 | | E(DIHE)=1895.883 E(IMPR)=203.314 E(VDW )=494.956 E(ELEC)=-19825.874 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=77.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2765.872 E(kin)=9094.705 temperature=499.936 | | Etotal =-11860.577 grad(E)=35.023 E(BOND)=2835.599 E(ANGL)=2407.832 | | E(DIHE)=1888.739 E(IMPR)=195.715 E(VDW )=486.597 E(ELEC)=-19774.325 | | E(HARM)=0.000 E(CDIH)=21.510 E(NCS )=0.000 E(NOE )=77.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.416 E(kin)=57.856 temperature=3.180 | | Etotal =65.541 grad(E)=0.380 E(BOND)=49.586 E(ANGL)=48.438 | | E(DIHE)=17.173 E(IMPR)=5.650 E(VDW )=29.888 E(ELEC)=27.879 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=4.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2167.835 E(kin)=9107.715 temperature=500.651 | | Etotal =-11275.551 grad(E)=35.497 E(BOND)=2912.713 E(ANGL)=2452.004 | | E(DIHE)=1974.851 E(IMPR)=200.667 E(VDW )=667.903 E(ELEC)=-19575.676 | | E(HARM)=0.000 E(CDIH)=21.974 E(NCS )=0.000 E(NOE )=70.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=663.303 E(kin)=66.183 temperature=3.638 | | Etotal =659.335 grad(E)=0.642 E(BOND)=105.904 E(ANGL)=63.500 | | E(DIHE)=118.294 E(IMPR)=16.820 E(VDW )=121.342 E(ELEC)=419.341 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=10.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2618.139 E(kin)=9057.104 temperature=497.869 | | Etotal =-11675.244 grad(E)=35.116 E(BOND)=2854.572 E(ANGL)=2550.723 | | E(DIHE)=1902.776 E(IMPR)=206.362 E(VDW )=572.012 E(ELEC)=-19862.949 | | E(HARM)=0.000 E(CDIH)=23.006 E(NCS )=0.000 E(NOE )=78.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2766.581 E(kin)=9078.229 temperature=499.030 | | Etotal =-11844.810 grad(E)=35.121 E(BOND)=2845.468 E(ANGL)=2446.228 | | E(DIHE)=1901.923 E(IMPR)=199.983 E(VDW )=571.003 E(ELEC)=-19916.895 | | E(HARM)=0.000 E(CDIH)=24.557 E(NCS )=0.000 E(NOE )=82.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.964 E(kin)=52.855 temperature=2.905 | | Etotal =99.594 grad(E)=0.239 E(BOND)=46.671 E(ANGL)=44.224 | | E(DIHE)=6.126 E(IMPR)=5.369 E(VDW )=35.052 E(ELEC)=86.733 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=2.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2196.347 E(kin)=9106.311 temperature=500.574 | | Etotal =-11302.658 grad(E)=35.480 E(BOND)=2909.511 E(ANGL)=2451.729 | | E(DIHE)=1971.378 E(IMPR)=200.635 E(VDW )=663.288 E(ELEC)=-19591.925 | | E(HARM)=0.000 E(CDIH)=22.097 E(NCS )=0.000 E(NOE )=70.628 | | 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 1050 steps ----------------------- | E(kin)+E(total)=659.918 E(kin)=65.910 temperature=3.623 | | Etotal =655.126 grad(E)=0.634 E(BOND)=104.835 E(ANGL)=62.728 | | E(DIHE)=116.491 E(IMPR)=16.457 E(VDW )=120.445 E(ELEC)=416.067 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=10.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2760.028 E(kin)=9166.471 temperature=503.881 | | Etotal =-11926.499 grad(E)=34.712 E(BOND)=2805.286 E(ANGL)=2464.825 | | E(DIHE)=1897.326 E(IMPR)=191.477 E(VDW )=466.477 E(ELEC)=-19831.992 | | E(HARM)=0.000 E(CDIH)=21.716 E(NCS )=0.000 E(NOE )=58.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2641.786 E(kin)=9115.755 temperature=501.093 | | Etotal =-11757.541 grad(E)=35.259 E(BOND)=2866.119 E(ANGL)=2479.855 | | E(DIHE)=1899.885 E(IMPR)=193.619 E(VDW )=525.343 E(ELEC)=-19813.881 | | E(HARM)=0.000 E(CDIH)=22.842 E(NCS )=0.000 E(NOE )=68.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.483 E(kin)=50.792 temperature=2.792 | | Etotal =83.748 grad(E)=0.340 E(BOND)=47.898 E(ANGL)=46.476 | | E(DIHE)=11.911 E(IMPR)=8.174 E(VDW )=43.778 E(ELEC)=40.167 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2216.594 E(kin)=9106.741 temperature=500.598 | | Etotal =-11323.335 grad(E)=35.469 E(BOND)=2907.539 E(ANGL)=2453.007 | | E(DIHE)=1968.129 E(IMPR)=200.316 E(VDW )=657.018 E(ELEC)=-19602.014 | | E(HARM)=0.000 E(CDIH)=22.131 E(NCS )=0.000 E(NOE )=70.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=651.491 E(kin)=65.328 temperature=3.591 | | Etotal =647.285 grad(E)=0.625 E(BOND)=103.328 E(ANGL)=62.358 | | E(DIHE)=114.811 E(IMPR)=16.239 E(VDW )=121.492 E(ELEC)=409.211 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=10.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2819.054 E(kin)=9110.210 temperature=500.788 | | Etotal =-11929.264 grad(E)=35.319 E(BOND)=2857.551 E(ANGL)=2492.333 | | E(DIHE)=1889.803 E(IMPR)=202.933 E(VDW )=579.542 E(ELEC)=-20037.680 | | E(HARM)=0.000 E(CDIH)=22.935 E(NCS )=0.000 E(NOE )=63.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.342 E(kin)=9103.974 temperature=500.445 | | Etotal =-11853.316 grad(E)=35.190 E(BOND)=2862.941 E(ANGL)=2465.054 | | E(DIHE)=1891.311 E(IMPR)=201.856 E(VDW )=576.387 E(ELEC)=-19935.569 | | E(HARM)=0.000 E(CDIH)=22.072 E(NCS )=0.000 E(NOE )=62.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.151 E(kin)=33.314 temperature=1.831 | | Etotal =51.013 grad(E)=0.189 E(BOND)=43.743 E(ANGL)=32.813 | | E(DIHE)=8.311 E(IMPR)=2.837 E(VDW )=34.593 E(ELEC)=60.454 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=9.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2239.757 E(kin)=9106.620 temperature=500.591 | | Etotal =-11346.378 grad(E)=35.457 E(BOND)=2905.600 E(ANGL)=2453.531 | | E(DIHE)=1964.789 E(IMPR)=200.383 E(VDW )=653.512 E(ELEC)=-19616.516 | | E(HARM)=0.000 E(CDIH)=22.129 E(NCS )=0.000 E(NOE )=70.196 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=646.396 E(kin)=64.271 temperature=3.533 | | Etotal =642.306 grad(E)=0.615 E(BOND)=101.875 E(ANGL)=61.419 | | E(DIHE)=113.388 E(IMPR)=15.896 E(VDW )=120.171 E(ELEC)=406.152 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=10.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2854.916 E(kin)=8995.352 temperature=494.475 | | Etotal =-11850.268 grad(E)=35.170 E(BOND)=2868.248 E(ANGL)=2493.362 | | E(DIHE)=1842.980 E(IMPR)=199.213 E(VDW )=539.202 E(ELEC)=-19890.556 | | E(HARM)=0.000 E(CDIH)=26.638 E(NCS )=0.000 E(NOE )=70.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2833.231 E(kin)=9097.092 temperature=500.067 | | Etotal =-11930.323 grad(E)=35.064 E(BOND)=2843.268 E(ANGL)=2439.799 | | E(DIHE)=1868.153 E(IMPR)=196.814 E(VDW )=509.981 E(ELEC)=-19886.270 | | E(HARM)=0.000 E(CDIH)=23.917 E(NCS )=0.000 E(NOE )=74.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.423 E(kin)=55.097 temperature=3.029 | | Etotal =59.862 grad(E)=0.271 E(BOND)=47.596 E(ANGL)=43.261 | | E(DIHE)=16.801 E(IMPR)=4.084 E(VDW )=59.403 E(ELEC)=76.343 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=7.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2264.485 E(kin)=9106.223 temperature=500.569 | | Etotal =-11370.709 grad(E)=35.441 E(BOND)=2903.002 E(ANGL)=2452.959 | | E(DIHE)=1960.762 E(IMPR)=200.234 E(VDW )=647.532 E(ELEC)=-19627.756 | | E(HARM)=0.000 E(CDIH)=22.203 E(NCS )=0.000 E(NOE )=70.355 | | 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 1200 steps ----------------------- | E(kin)+E(total)=643.833 E(kin)=63.944 temperature=3.515 | | Etotal =639.634 grad(E)=0.610 E(BOND)=100.973 E(ANGL)=60.833 | | E(DIHE)=112.720 E(IMPR)=15.600 E(VDW )=121.692 E(ELEC)=401.540 | | E(HARM)=0.000 E(CDIH)=5.594 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 | ------------------------------------------------------------------------------- NBONDS: found 718168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2796.430 E(kin)=9091.190 temperature=499.743 | | Etotal =-11887.621 grad(E)=35.103 E(BOND)=2903.262 E(ANGL)=2374.789 | | E(DIHE)=1846.899 E(IMPR)=201.784 E(VDW )=416.526 E(ELEC)=-19715.177 | | E(HARM)=0.000 E(CDIH)=21.842 E(NCS )=0.000 E(NOE )=62.456 | | 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)=-2811.642 E(kin)=9091.060 temperature=499.736 | | Etotal =-11902.701 grad(E)=35.066 E(BOND)=2851.696 E(ANGL)=2403.654 | | E(DIHE)=1850.584 E(IMPR)=195.725 E(VDW )=467.468 E(ELEC)=-19766.053 | | E(HARM)=0.000 E(CDIH)=22.656 E(NCS )=0.000 E(NOE )=71.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.678 E(kin)=38.700 temperature=2.127 | | Etotal =43.695 grad(E)=0.146 E(BOND)=35.798 E(ANGL)=29.916 | | E(DIHE)=9.342 E(IMPR)=7.237 E(VDW )=43.915 E(ELEC)=66.420 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=6.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2286.372 E(kin)=9105.617 temperature=500.536 | | Etotal =-11391.988 grad(E)=35.426 E(BOND)=2900.950 E(ANGL)=2450.987 | | E(DIHE)=1956.355 E(IMPR)=200.054 E(VDW )=640.329 E(ELEC)=-19633.288 | | E(HARM)=0.000 E(CDIH)=22.221 E(NCS )=0.000 E(NOE )=70.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=639.897 E(kin)=63.198 temperature=3.474 | | Etotal =635.382 grad(E)=0.603 E(BOND)=99.700 E(ANGL)=60.677 | | E(DIHE)=112.549 E(IMPR)=15.379 E(VDW )=124.655 E(ELEC)=394.583 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=10.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2780.764 E(kin)=9121.923 temperature=501.432 | | Etotal =-11902.687 grad(E)=35.096 E(BOND)=2858.581 E(ANGL)=2416.414 | | E(DIHE)=1847.658 E(IMPR)=210.441 E(VDW )=346.525 E(ELEC)=-19670.963 | | E(HARM)=0.000 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=68.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2761.243 E(kin)=9094.739 temperature=499.938 | | Etotal =-11855.982 grad(E)=35.127 E(BOND)=2854.399 E(ANGL)=2401.911 | | E(DIHE)=1847.639 E(IMPR)=210.985 E(VDW )=421.966 E(ELEC)=-19682.004 | | E(HARM)=0.000 E(CDIH)=21.920 E(NCS )=0.000 E(NOE )=67.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.149 E(kin)=39.165 temperature=2.153 | | Etotal =42.958 grad(E)=0.197 E(BOND)=45.358 E(ANGL)=31.648 | | E(DIHE)=7.959 E(IMPR)=5.293 E(VDW )=48.203 E(ELEC)=40.837 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2304.636 E(kin)=9105.198 temperature=500.513 | | Etotal =-11409.834 grad(E)=35.414 E(BOND)=2899.160 E(ANGL)=2449.099 | | E(DIHE)=1952.174 E(IMPR)=200.474 E(VDW )=631.931 E(ELEC)=-19635.162 | | E(HARM)=0.000 E(CDIH)=22.210 E(NCS )=0.000 E(NOE )=70.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=634.099 E(kin)=62.480 temperature=3.435 | | Etotal =629.457 grad(E)=0.595 E(BOND)=98.575 E(ANGL)=60.562 | | E(DIHE)=112.337 E(IMPR)=15.261 E(VDW )=129.591 E(ELEC)=387.117 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=10.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2695.622 E(kin)=9056.496 temperature=497.836 | | Etotal =-11752.117 grad(E)=35.341 E(BOND)=2912.014 E(ANGL)=2447.866 | | E(DIHE)=1852.011 E(IMPR)=217.987 E(VDW )=493.513 E(ELEC)=-19779.811 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=89.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2759.649 E(kin)=9084.395 temperature=499.369 | | Etotal =-11844.044 grad(E)=35.157 E(BOND)=2851.757 E(ANGL)=2412.669 | | E(DIHE)=1853.741 E(IMPR)=216.662 E(VDW )=433.964 E(ELEC)=-19711.387 | | E(HARM)=0.000 E(CDIH)=22.343 E(NCS )=0.000 E(NOE )=76.207 | | 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)=66.040 E(kin)=58.153 temperature=3.197 | | Etotal =86.541 grad(E)=0.241 E(BOND)=45.026 E(ANGL)=54.144 | | E(DIHE)=3.860 E(IMPR)=4.501 E(VDW )=63.035 E(ELEC)=63.456 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=8.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2321.488 E(kin)=9104.428 temperature=500.470 | | Etotal =-11425.916 grad(E)=35.405 E(BOND)=2897.404 E(ANGL)=2447.750 | | E(DIHE)=1948.528 E(IMPR)=201.074 E(VDW )=624.599 E(ELEC)=-19637.985 | | E(HARM)=0.000 E(CDIH)=22.215 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 1350 steps ----------------------- | E(kin)+E(total)=628.280 E(kin)=62.449 temperature=3.433 | | Etotal =623.332 grad(E)=0.588 E(BOND)=97.531 E(ANGL)=60.727 | | E(DIHE)=111.796 E(IMPR)=15.309 E(VDW )=133.105 E(ELEC)=380.349 | | E(HARM)=0.000 E(CDIH)=5.551 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 713050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2655.274 E(kin)=9084.812 temperature=499.392 | | Etotal =-11740.086 grad(E)=35.275 E(BOND)=2830.516 E(ANGL)=2445.618 | | E(DIHE)=1845.645 E(IMPR)=227.784 E(VDW )=459.500 E(ELEC)=-19649.943 | | E(HARM)=0.000 E(CDIH)=21.883 E(NCS )=0.000 E(NOE )=78.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.122 E(kin)=9090.828 temperature=499.723 | | Etotal =-11770.949 grad(E)=35.284 E(BOND)=2870.839 E(ANGL)=2472.343 | | E(DIHE)=1837.404 E(IMPR)=211.310 E(VDW )=509.163 E(ELEC)=-19769.739 | | E(HARM)=0.000 E(CDIH)=20.854 E(NCS )=0.000 E(NOE )=76.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.087 E(kin)=39.016 temperature=2.145 | | Etotal =39.769 grad(E)=0.175 E(BOND)=55.840 E(ANGL)=35.940 | | E(DIHE)=8.064 E(IMPR)=8.746 E(VDW )=32.264 E(ELEC)=57.758 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=9.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2334.297 E(kin)=9103.942 temperature=500.444 | | Etotal =-11438.239 grad(E)=35.401 E(BOND)=2896.455 E(ANGL)=2448.628 | | E(DIHE)=1944.559 E(IMPR)=201.439 E(VDW )=620.476 E(ELEC)=-19642.690 | | E(HARM)=0.000 E(CDIH)=22.166 E(NCS )=0.000 E(NOE )=70.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=620.543 E(kin)=61.817 temperature=3.398 | | Etotal =615.486 grad(E)=0.579 E(BOND)=96.479 E(ANGL)=60.192 | | E(DIHE)=111.712 E(IMPR)=15.243 E(VDW )=132.590 E(ELEC)=374.454 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=10.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2623.072 E(kin)=9101.139 temperature=500.290 | | Etotal =-11724.211 grad(E)=35.533 E(BOND)=2847.815 E(ANGL)=2515.413 | | E(DIHE)=1850.271 E(IMPR)=192.953 E(VDW )=440.164 E(ELEC)=-19653.544 | | E(HARM)=0.000 E(CDIH)=19.393 E(NCS )=0.000 E(NOE )=63.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2575.187 E(kin)=9094.138 temperature=499.905 | | Etotal =-11669.325 grad(E)=35.357 E(BOND)=2875.578 E(ANGL)=2460.239 | | E(DIHE)=1860.697 E(IMPR)=213.220 E(VDW )=448.141 E(ELEC)=-19612.187 | | E(HARM)=0.000 E(CDIH)=18.065 E(NCS )=0.000 E(NOE )=66.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.003 E(kin)=59.540 temperature=3.273 | | Etotal =68.709 grad(E)=0.330 E(BOND)=46.842 E(ANGL)=40.515 | | E(DIHE)=11.970 E(IMPR)=14.360 E(VDW )=19.893 E(ELEC)=43.378 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=7.530 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2342.603 E(kin)=9103.604 temperature=500.425 | | Etotal =-11446.207 grad(E)=35.399 E(BOND)=2895.735 E(ANGL)=2449.029 | | E(DIHE)=1941.668 E(IMPR)=201.845 E(VDW )=614.533 E(ELEC)=-19641.638 | | E(HARM)=0.000 E(CDIH)=22.025 E(NCS )=0.000 E(NOE )=70.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=611.382 E(kin)=61.766 temperature=3.395 | | Etotal =606.384 grad(E)=0.572 E(BOND)=95.276 E(ANGL)=59.659 | | E(DIHE)=110.852 E(IMPR)=15.365 E(VDW )=134.076 E(ELEC)=368.072 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=10.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2690.802 E(kin)=9082.422 temperature=499.261 | | Etotal =-11773.224 grad(E)=35.463 E(BOND)=2836.121 E(ANGL)=2462.263 | | E(DIHE)=1854.621 E(IMPR)=196.201 E(VDW )=542.394 E(ELEC)=-19776.711 | | E(HARM)=0.000 E(CDIH)=35.996 E(NCS )=0.000 E(NOE )=75.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2694.196 E(kin)=9103.357 temperature=500.412 | | Etotal =-11797.553 grad(E)=35.269 E(BOND)=2860.365 E(ANGL)=2454.095 | | E(DIHE)=1847.815 E(IMPR)=205.597 E(VDW )=495.904 E(ELEC)=-19748.424 | | E(HARM)=0.000 E(CDIH)=22.342 E(NCS )=0.000 E(NOE )=64.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.666 E(kin)=45.053 temperature=2.477 | | Etotal =49.597 grad(E)=0.286 E(BOND)=36.867 E(ANGL)=40.237 | | E(DIHE)=8.666 E(IMPR)=8.732 E(VDW )=25.304 E(ELEC)=44.815 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2354.323 E(kin)=9103.596 temperature=500.425 | | Etotal =-11457.919 grad(E)=35.395 E(BOND)=2894.556 E(ANGL)=2449.197 | | E(DIHE)=1938.539 E(IMPR)=201.970 E(VDW )=610.579 E(ELEC)=-19645.198 | | E(HARM)=0.000 E(CDIH)=22.035 E(NCS )=0.000 E(NOE )=70.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=604.436 E(kin)=61.282 temperature=3.369 | | Etotal =599.586 grad(E)=0.565 E(BOND)=94.130 E(ANGL)=59.121 | | E(DIHE)=110.295 E(IMPR)=15.205 E(VDW )=133.611 E(ELEC)=362.485 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=9.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2560.048 E(kin)=9105.366 temperature=500.522 | | Etotal =-11665.414 grad(E)=35.416 E(BOND)=2879.567 E(ANGL)=2425.503 | | E(DIHE)=1825.172 E(IMPR)=203.425 E(VDW )=535.820 E(ELEC)=-19652.162 | | E(HARM)=0.000 E(CDIH)=31.398 E(NCS )=0.000 E(NOE )=85.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2627.987 E(kin)=9080.909 temperature=499.178 | | Etotal =-11708.896 grad(E)=35.325 E(BOND)=2869.954 E(ANGL)=2448.319 | | E(DIHE)=1858.123 E(IMPR)=203.145 E(VDW )=488.735 E(ELEC)=-19676.272 | | E(HARM)=0.000 E(CDIH)=22.600 E(NCS )=0.000 E(NOE )=76.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.675 E(kin)=48.249 temperature=2.652 | | Etotal =74.414 grad(E)=0.334 E(BOND)=49.134 E(ANGL)=41.940 | | E(DIHE)=17.022 E(IMPR)=3.939 E(VDW )=26.310 E(ELEC)=42.301 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=9.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2363.151 E(kin)=9102.864 temperature=500.384 | | Etotal =-11466.015 grad(E)=35.392 E(BOND)=2893.763 E(ANGL)=2449.169 | | E(DIHE)=1935.945 E(IMPR)=202.008 E(VDW )=606.649 E(ELEC)=-19646.200 | | E(HARM)=0.000 E(CDIH)=22.053 E(NCS )=0.000 E(NOE )=70.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=596.660 E(kin)=61.037 temperature=3.355 | | Etotal =591.652 grad(E)=0.560 E(BOND)=93.121 E(ANGL)=58.646 | | E(DIHE)=109.470 E(IMPR)=14.976 E(VDW )=133.274 E(ELEC)=356.714 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=10.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2563.466 E(kin)=9152.286 temperature=503.101 | | Etotal =-11715.752 grad(E)=35.105 E(BOND)=2887.141 E(ANGL)=2403.256 | | E(DIHE)=1849.474 E(IMPR)=209.026 E(VDW )=365.480 E(ELEC)=-19513.028 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=67.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.939 E(kin)=9096.167 temperature=500.016 | | Etotal =-11741.107 grad(E)=35.325 E(BOND)=2865.707 E(ANGL)=2441.819 | | E(DIHE)=1835.165 E(IMPR)=205.201 E(VDW )=436.794 E(ELEC)=-19617.641 | | E(HARM)=0.000 E(CDIH)=23.126 E(NCS )=0.000 E(NOE )=68.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.553 E(kin)=72.444 temperature=3.982 | | Etotal =94.486 grad(E)=0.455 E(BOND)=44.994 E(ANGL)=35.584 | | E(DIHE)=10.804 E(IMPR)=5.655 E(VDW )=58.994 E(ELEC)=95.637 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=11.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2371.957 E(kin)=9102.655 temperature=500.373 | | Etotal =-11474.611 grad(E)=35.390 E(BOND)=2892.886 E(ANGL)=2448.939 | | E(DIHE)=1932.796 E(IMPR)=202.108 E(VDW )=601.341 E(ELEC)=-19645.308 | | E(HARM)=0.000 E(CDIH)=22.087 E(NCS )=0.000 E(NOE )=70.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=589.410 E(kin)=61.436 temperature=3.377 | | Etotal =584.536 grad(E)=0.557 E(BOND)=92.128 E(ANGL)=58.078 | | E(DIHE)=109.181 E(IMPR)=14.784 E(VDW )=134.867 E(ELEC)=351.538 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=10.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2572.916 E(kin)=9069.891 temperature=498.572 | | Etotal =-11642.808 grad(E)=35.183 E(BOND)=2888.336 E(ANGL)=2433.203 | | E(DIHE)=1873.483 E(IMPR)=193.397 E(VDW )=312.747 E(ELEC)=-19430.487 | | E(HARM)=0.000 E(CDIH)=15.559 E(NCS )=0.000 E(NOE )=70.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2542.772 E(kin)=9095.717 temperature=499.992 | | Etotal =-11638.490 grad(E)=35.352 E(BOND)=2862.781 E(ANGL)=2450.644 | | E(DIHE)=1847.787 E(IMPR)=214.536 E(VDW )=396.486 E(ELEC)=-19505.572 | | E(HARM)=0.000 E(CDIH)=20.913 E(NCS )=0.000 E(NOE )=73.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.453 E(kin)=49.173 temperature=2.703 | | Etotal =55.441 grad(E)=0.201 E(BOND)=33.805 E(ANGL)=41.761 | | E(DIHE)=13.375 E(IMPR)=9.167 E(VDW )=38.773 E(ELEC)=49.163 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=8.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2377.133 E(kin)=9102.444 temperature=500.361 | | Etotal =-11479.577 grad(E)=35.389 E(BOND)=2891.974 E(ANGL)=2448.991 | | E(DIHE)=1930.220 E(IMPR)=202.485 E(VDW )=595.133 E(ELEC)=-19641.074 | | E(HARM)=0.000 E(CDIH)=22.051 E(NCS )=0.000 E(NOE )=70.643 | | 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 1650 steps ----------------------- | E(kin)+E(total)=581.178 E(kin)=61.113 temperature=3.359 | | Etotal =576.378 grad(E)=0.549 E(BOND)=91.058 E(ANGL)=57.652 | | E(DIHE)=108.522 E(IMPR)=14.800 E(VDW )=137.537 E(ELEC)=347.104 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2635.427 E(kin)=9032.022 temperature=496.490 | | Etotal =-11667.448 grad(E)=35.628 E(BOND)=2898.591 E(ANGL)=2463.817 | | E(DIHE)=1864.498 E(IMPR)=213.247 E(VDW )=347.257 E(ELEC)=-19524.953 | | E(HARM)=0.000 E(CDIH)=22.335 E(NCS )=0.000 E(NOE )=47.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.962 E(kin)=9103.504 temperature=500.420 | | Etotal =-11716.466 grad(E)=35.274 E(BOND)=2853.369 E(ANGL)=2447.504 | | E(DIHE)=1851.236 E(IMPR)=204.127 E(VDW )=312.068 E(ELEC)=-19471.590 | | E(HARM)=0.000 E(CDIH)=20.891 E(NCS )=0.000 E(NOE )=65.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.066 E(kin)=47.549 temperature=2.614 | | Etotal =49.586 grad(E)=0.187 E(BOND)=45.450 E(ANGL)=37.575 | | E(DIHE)=10.251 E(IMPR)=6.658 E(VDW )=26.188 E(ELEC)=53.500 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=8.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2384.069 E(kin)=9102.476 temperature=500.363 | | Etotal =-11486.545 grad(E)=35.386 E(BOND)=2890.838 E(ANGL)=2448.947 | | E(DIHE)=1927.897 E(IMPR)=202.533 E(VDW )=586.807 E(ELEC)=-19636.089 | | E(HARM)=0.000 E(CDIH)=22.017 E(NCS )=0.000 E(NOE )=70.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=573.975 E(kin)=60.757 temperature=3.340 | | Etotal =569.310 grad(E)=0.543 E(BOND)=90.283 E(ANGL)=57.163 | | E(DIHE)=107.758 E(IMPR)=14.628 E(VDW )=143.763 E(ELEC)=343.280 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=10.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2587.154 E(kin)=9114.402 temperature=501.019 | | Etotal =-11701.555 grad(E)=35.125 E(BOND)=2831.039 E(ANGL)=2386.285 | | E(DIHE)=1877.726 E(IMPR)=188.913 E(VDW )=562.605 E(ELEC)=-19649.845 | | E(HARM)=0.000 E(CDIH)=24.805 E(NCS )=0.000 E(NOE )=76.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2583.838 E(kin)=9090.781 temperature=499.720 | | Etotal =-11674.620 grad(E)=35.363 E(BOND)=2868.246 E(ANGL)=2453.435 | | E(DIHE)=1855.401 E(IMPR)=201.123 E(VDW )=444.975 E(ELEC)=-19588.753 | | E(HARM)=0.000 E(CDIH)=22.090 E(NCS )=0.000 E(NOE )=68.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.390 E(kin)=42.614 temperature=2.343 | | Etotal =43.100 grad(E)=0.231 E(BOND)=40.305 E(ANGL)=38.226 | | E(DIHE)=11.314 E(IMPR)=10.334 E(VDW )=51.561 E(ELEC)=51.490 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=7.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2389.777 E(kin)=9102.141 temperature=500.345 | | Etotal =-11491.918 grad(E)=35.385 E(BOND)=2890.193 E(ANGL)=2449.076 | | E(DIHE)=1925.825 E(IMPR)=202.493 E(VDW )=582.755 E(ELEC)=-19634.736 | | E(HARM)=0.000 E(CDIH)=22.019 E(NCS )=0.000 E(NOE )=70.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=566.707 E(kin)=60.346 temperature=3.317 | | Etotal =562.040 grad(E)=0.536 E(BOND)=89.324 E(ANGL)=56.715 | | E(DIHE)=106.909 E(IMPR)=14.525 E(VDW )=143.915 E(ELEC)=338.545 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=9.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2646.520 E(kin)=9057.929 temperature=497.914 | | Etotal =-11704.448 grad(E)=35.423 E(BOND)=2807.054 E(ANGL)=2533.600 | | E(DIHE)=1869.920 E(IMPR)=189.081 E(VDW )=496.723 E(ELEC)=-19688.196 | | E(HARM)=0.000 E(CDIH)=23.279 E(NCS )=0.000 E(NOE )=64.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.903 E(kin)=9103.342 temperature=500.411 | | Etotal =-11700.245 grad(E)=35.291 E(BOND)=2869.386 E(ANGL)=2486.031 | | E(DIHE)=1868.882 E(IMPR)=196.730 E(VDW )=482.656 E(ELEC)=-19696.883 | | E(HARM)=0.000 E(CDIH)=21.421 E(NCS )=0.000 E(NOE )=71.532 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.620 E(kin)=43.652 temperature=2.400 | | Etotal =66.336 grad(E)=0.249 E(BOND)=43.376 E(ANGL)=46.604 | | E(DIHE)=12.793 E(IMPR)=10.917 E(VDW )=62.487 E(ELEC)=44.715 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=8.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2395.530 E(kin)=9102.175 temperature=500.347 | | Etotal =-11497.705 grad(E)=35.383 E(BOND)=2889.615 E(ANGL)=2450.102 | | E(DIHE)=1924.244 E(IMPR)=202.333 E(VDW )=579.975 E(ELEC)=-19636.463 | | E(HARM)=0.000 E(CDIH)=22.003 E(NCS )=0.000 E(NOE )=70.487 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=559.877 E(kin)=59.945 temperature=3.295 | | Etotal =555.345 grad(E)=0.531 E(BOND)=88.437 E(ANGL)=56.784 | | E(DIHE)=105.850 E(IMPR)=14.468 E(VDW )=143.231 E(ELEC)=334.049 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=9.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2522.174 E(kin)=9065.315 temperature=498.320 | | Etotal =-11587.490 grad(E)=35.790 E(BOND)=2874.062 E(ANGL)=2475.252 | | E(DIHE)=1853.830 E(IMPR)=192.467 E(VDW )=532.270 E(ELEC)=-19601.979 | | E(HARM)=0.000 E(CDIH)=21.264 E(NCS )=0.000 E(NOE )=65.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2573.758 E(kin)=9081.698 temperature=499.221 | | Etotal =-11655.456 grad(E)=35.301 E(BOND)=2861.409 E(ANGL)=2489.883 | | E(DIHE)=1864.033 E(IMPR)=191.945 E(VDW )=470.918 E(ELEC)=-19615.445 | | E(HARM)=0.000 E(CDIH)=20.056 E(NCS )=0.000 E(NOE )=61.746 | | 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)=68.514 E(kin)=56.346 temperature=3.097 | | Etotal =81.880 grad(E)=0.200 E(BOND)=41.081 E(ANGL)=37.561 | | E(DIHE)=6.535 E(IMPR)=4.653 E(VDW )=65.009 E(ELEC)=73.541 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=5.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2400.347 E(kin)=9101.621 temperature=500.316 | | Etotal =-11501.969 grad(E)=35.380 E(BOND)=2888.853 E(ANGL)=2451.177 | | E(DIHE)=1922.616 E(IMPR)=202.052 E(VDW )=577.027 E(ELEC)=-19635.895 | | E(HARM)=0.000 E(CDIH)=21.950 E(NCS )=0.000 E(NOE )=70.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=553.130 E(kin)=59.943 temperature=3.295 | | Etotal =548.551 grad(E)=0.525 E(BOND)=87.614 E(ANGL)=56.719 | | E(DIHE)=104.870 E(IMPR)=14.390 E(VDW )=142.786 E(ELEC)=329.743 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=9.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2656.156 E(kin)=9132.642 temperature=502.021 | | Etotal =-11788.798 grad(E)=35.046 E(BOND)=2813.155 E(ANGL)=2469.029 | | E(DIHE)=1848.933 E(IMPR)=180.103 E(VDW )=433.275 E(ELEC)=-19610.215 | | E(HARM)=0.000 E(CDIH)=16.060 E(NCS )=0.000 E(NOE )=60.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.573 E(kin)=9112.252 temperature=500.901 | | Etotal =-11705.825 grad(E)=35.244 E(BOND)=2859.145 E(ANGL)=2473.619 | | E(DIHE)=1856.701 E(IMPR)=183.012 E(VDW )=463.140 E(ELEC)=-19630.592 | | E(HARM)=0.000 E(CDIH)=20.799 E(NCS )=0.000 E(NOE )=68.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.199 E(kin)=33.121 temperature=1.821 | | Etotal =44.995 grad(E)=0.179 E(BOND)=39.047 E(ANGL)=30.161 | | E(DIHE)=4.946 E(IMPR)=2.834 E(VDW )=26.450 E(ELEC)=50.210 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=5.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2405.432 E(kin)=9101.901 temperature=500.332 | | Etotal =-11507.333 grad(E)=35.377 E(BOND)=2888.071 E(ANGL)=2451.768 | | E(DIHE)=1920.882 E(IMPR)=201.551 E(VDW )=574.030 E(ELEC)=-19635.755 | | E(HARM)=0.000 E(CDIH)=21.920 E(NCS )=0.000 E(NOE )=70.201 | | 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 1900 steps ----------------------- | E(kin)+E(total)=546.706 E(kin)=59.417 temperature=3.266 | | Etotal =542.317 grad(E)=0.519 E(BOND)=86.816 E(ANGL)=56.296 | | E(DIHE)=104.021 E(IMPR)=14.531 E(VDW )=142.134 E(ELEC)=325.479 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=9.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2565.396 E(kin)=9159.979 temperature=503.524 | | Etotal =-11725.376 grad(E)=34.999 E(BOND)=2808.713 E(ANGL)=2467.531 | | E(DIHE)=1850.485 E(IMPR)=180.138 E(VDW )=470.910 E(ELEC)=-19601.744 | | E(HARM)=0.000 E(CDIH)=17.986 E(NCS )=0.000 E(NOE )=80.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2627.839 E(kin)=9085.224 temperature=499.415 | | Etotal =-11713.064 grad(E)=35.092 E(BOND)=2841.438 E(ANGL)=2472.718 | | E(DIHE)=1858.567 E(IMPR)=180.887 E(VDW )=385.390 E(ELEC)=-19536.769 | | E(HARM)=0.000 E(CDIH)=21.605 E(NCS )=0.000 E(NOE )=63.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.621 E(kin)=43.251 temperature=2.378 | | Etotal =58.344 grad(E)=0.138 E(BOND)=44.283 E(ANGL)=56.123 | | E(DIHE)=6.698 E(IMPR)=3.015 E(VDW )=43.762 E(ELEC)=60.712 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=8.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2411.135 E(kin)=9101.474 temperature=500.308 | | Etotal =-11512.608 grad(E)=35.369 E(BOND)=2886.875 E(ANGL)=2452.305 | | E(DIHE)=1919.284 E(IMPR)=201.021 E(VDW )=569.193 E(ELEC)=-19633.217 | | E(HARM)=0.000 E(CDIH)=21.912 E(NCS )=0.000 E(NOE )=70.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=540.836 E(kin)=59.117 temperature=3.250 | | Etotal =536.388 grad(E)=0.515 E(BOND)=86.304 E(ANGL)=56.389 | | E(DIHE)=103.156 E(IMPR)=14.718 E(VDW )=143.604 E(ELEC)=321.806 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=9.886 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2623.216 E(kin)=9067.311 temperature=498.430 | | Etotal =-11690.527 grad(E)=35.298 E(BOND)=2892.737 E(ANGL)=2509.747 | | E(DIHE)=1849.312 E(IMPR)=188.283 E(VDW )=446.766 E(ELEC)=-19669.824 | | E(HARM)=0.000 E(CDIH)=18.047 E(NCS )=0.000 E(NOE )=74.405 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2646.935 E(kin)=9101.915 temperature=500.332 | | Etotal =-11748.850 grad(E)=35.020 E(BOND)=2840.895 E(ANGL)=2476.031 | | E(DIHE)=1846.510 E(IMPR)=190.139 E(VDW )=422.358 E(ELEC)=-19622.630 | | E(HARM)=0.000 E(CDIH)=20.410 E(NCS )=0.000 E(NOE )=77.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.085 E(kin)=47.977 temperature=2.637 | | Etotal =52.831 grad(E)=0.171 E(BOND)=52.297 E(ANGL)=36.709 | | E(DIHE)=9.645 E(IMPR)=5.125 E(VDW )=28.720 E(ELEC)=28.846 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=11.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2417.030 E(kin)=9101.485 temperature=500.309 | | Etotal =-11518.514 grad(E)=35.361 E(BOND)=2885.726 E(ANGL)=2452.898 | | E(DIHE)=1917.464 E(IMPR)=200.749 E(VDW )=565.522 E(ELEC)=-19632.952 | | E(HARM)=0.000 E(CDIH)=21.874 E(NCS )=0.000 E(NOE )=70.204 | | 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 2000 steps ----------------------- | E(kin)+E(total)=535.338 E(kin)=58.864 temperature=3.236 | | Etotal =530.989 grad(E)=0.512 E(BOND)=85.919 E(ANGL)=56.104 | | E(DIHE)=102.501 E(IMPR)=14.654 E(VDW )=143.711 E(ELEC)=317.795 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=9.983 | | E(COUP)=0.000 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] : 14.87581 -36.48324 -25.35164 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: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.04224 -0.02817 0.04339 ang. mom. [amu A/ps] : 72346.03854-138952.78258 127065.36297 kin. ener. [Kcal/mol] : 1.62648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 15191 exclusions, 5050 interactions(1-4) and 10141 GB exclusions NBONDS: found 702646 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)=-1371.895 E(kin)=8990.476 temperature=494.206 | | Etotal =-10362.371 grad(E)=34.859 E(BOND)=2844.094 E(ANGL)=2578.359 | | E(DIHE)=3082.186 E(IMPR)=263.596 E(VDW )=446.766 E(ELEC)=-19669.824 | | E(HARM)=0.000 E(CDIH)=18.047 E(NCS )=0.000 E(NOE )=74.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1439.656 E(kin)=9094.951 temperature=499.950 | | Etotal =-10534.607 grad(E)=35.543 E(BOND)=2918.265 E(ANGL)=2525.044 | | E(DIHE)=2909.672 E(IMPR)=248.184 E(VDW )=479.190 E(ELEC)=-19710.807 | | E(HARM)=0.000 E(CDIH)=25.832 E(NCS )=0.000 E(NOE )=70.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1356.944 E(kin)=9108.153 temperature=500.675 | | Etotal =-10465.097 grad(E)=35.556 E(BOND)=2876.665 E(ANGL)=2538.664 | | E(DIHE)=2968.541 E(IMPR)=247.916 E(VDW )=425.857 E(ELEC)=-19624.472 | | E(HARM)=0.000 E(CDIH)=22.328 E(NCS )=0.000 E(NOE )=79.403 | | 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)=44.966 E(kin)=71.910 temperature=3.953 | | Etotal =87.083 grad(E)=0.399 E(BOND)=51.607 E(ANGL)=41.460 | | E(DIHE)=49.280 E(IMPR)=11.721 E(VDW )=27.297 E(ELEC)=37.358 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=7.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1515.101 E(kin)=9181.513 temperature=504.708 | | Etotal =-10696.614 grad(E)=35.341 E(BOND)=2820.104 E(ANGL)=2492.187 | | E(DIHE)=2933.973 E(IMPR)=233.765 E(VDW )=486.474 E(ELEC)=-19762.343 | | E(HARM)=0.000 E(CDIH)=24.763 E(NCS )=0.000 E(NOE )=74.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1455.702 E(kin)=9107.346 temperature=500.631 | | Etotal =-10563.048 grad(E)=35.503 E(BOND)=2870.656 E(ANGL)=2519.068 | | E(DIHE)=2934.722 E(IMPR)=234.607 E(VDW )=465.455 E(ELEC)=-19681.929 | | E(HARM)=0.000 E(CDIH)=21.573 E(NCS )=0.000 E(NOE )=72.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.045 E(kin)=51.031 temperature=2.805 | | Etotal =61.395 grad(E)=0.174 E(BOND)=45.085 E(ANGL)=28.201 | | E(DIHE)=7.050 E(IMPR)=7.584 E(VDW )=44.050 E(ELEC)=41.354 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=10.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1406.323 E(kin)=9107.750 temperature=500.653 | | Etotal =-10514.073 grad(E)=35.529 E(BOND)=2873.661 E(ANGL)=2528.866 | | E(DIHE)=2951.631 E(IMPR)=241.261 E(VDW )=445.656 E(ELEC)=-19653.200 | | E(HARM)=0.000 E(CDIH)=21.950 E(NCS )=0.000 E(NOE )=76.102 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=62.950 E(kin)=62.352 temperature=3.427 | | Etotal =89.861 grad(E)=0.309 E(BOND)=48.549 E(ANGL)=36.785 | | E(DIHE)=39.052 E(IMPR)=11.905 E(VDW )=41.651 E(ELEC)=48.767 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=9.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1411.601 E(kin)=9038.713 temperature=496.858 | | Etotal =-10450.314 grad(E)=35.851 E(BOND)=2890.292 E(ANGL)=2479.069 | | E(DIHE)=2908.755 E(IMPR)=215.929 E(VDW )=403.151 E(ELEC)=-19437.572 | | E(HARM)=0.000 E(CDIH)=22.295 E(NCS )=0.000 E(NOE )=67.767 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1459.335 E(kin)=9081.101 temperature=499.188 | | Etotal =-10540.436 grad(E)=35.530 E(BOND)=2868.036 E(ANGL)=2482.174 | | E(DIHE)=2911.468 E(IMPR)=228.539 E(VDW )=426.889 E(ELEC)=-19551.578 | | E(HARM)=0.000 E(CDIH)=23.048 E(NCS )=0.000 E(NOE )=70.988 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.926 E(kin)=43.631 temperature=2.398 | | Etotal =63.564 grad(E)=0.235 E(BOND)=34.095 E(ANGL)=43.399 | | E(DIHE)=6.622 E(IMPR)=9.674 E(VDW )=21.603 E(ELEC)=90.189 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=7.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1423.994 E(kin)=9098.867 temperature=500.165 | | Etotal =-10522.861 grad(E)=35.530 E(BOND)=2871.786 E(ANGL)=2513.302 | | E(DIHE)=2938.243 E(IMPR)=237.020 E(VDW )=439.400 E(ELEC)=-19619.326 | | E(HARM)=0.000 E(CDIH)=22.316 E(NCS )=0.000 E(NOE )=74.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=64.538 E(kin)=58.174 temperature=3.198 | | Etotal =82.973 grad(E)=0.287 E(BOND)=44.338 E(ANGL)=44.882 | | E(DIHE)=37.280 E(IMPR)=12.714 E(VDW )=37.288 E(ELEC)=81.189 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=9.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1538.381 E(kin)=9150.486 temperature=503.002 | | Etotal =-10688.867 grad(E)=35.038 E(BOND)=2840.510 E(ANGL)=2455.277 | | E(DIHE)=2885.174 E(IMPR)=243.707 E(VDW )=388.695 E(ELEC)=-19630.957 | | E(HARM)=0.000 E(CDIH)=26.415 E(NCS )=0.000 E(NOE )=102.311 | | 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)=-1449.877 E(kin)=9112.397 temperature=500.909 | | Etotal =-10562.275 grad(E)=35.475 E(BOND)=2874.166 E(ANGL)=2495.134 | | E(DIHE)=2902.724 E(IMPR)=230.705 E(VDW )=415.774 E(ELEC)=-19574.908 | | E(HARM)=0.000 E(CDIH)=22.123 E(NCS )=0.000 E(NOE )=72.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.562 E(kin)=53.395 temperature=2.935 | | Etotal =81.962 grad(E)=0.307 E(BOND)=34.970 E(ANGL)=39.479 | | E(DIHE)=13.844 E(IMPR)=7.439 E(VDW )=20.831 E(ELEC)=60.615 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=16.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1430.465 E(kin)=9102.249 temperature=500.351 | | Etotal =-10532.714 grad(E)=35.516 E(BOND)=2872.381 E(ANGL)=2508.760 | | E(DIHE)=2929.364 E(IMPR)=235.442 E(VDW )=433.494 E(ELEC)=-19608.222 | | E(HARM)=0.000 E(CDIH)=22.268 E(NCS )=0.000 E(NOE )=73.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=63.857 E(kin)=57.317 temperature=3.151 | | Etotal =84.464 grad(E)=0.293 E(BOND)=42.204 E(ANGL)=44.298 | | E(DIHE)=36.425 E(IMPR)=11.939 E(VDW )=35.439 E(ELEC)=78.945 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=11.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.07221 0.00950 -0.02996 ang. mom. [amu A/ps] : -2797.45622 82677.92211 7977.00796 kin. ener. [Kcal/mol] : 2.26164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-1895.248 E(kin)=8679.392 temperature=477.106 | | Etotal =-10574.640 grad(E)=34.574 E(BOND)=2791.259 E(ANGL)=2521.273 | | E(DIHE)=2885.174 E(IMPR)=341.190 E(VDW )=388.695 E(ELEC)=-19630.957 | | E(HARM)=0.000 E(CDIH)=26.415 E(NCS )=0.000 E(NOE )=102.311 | | 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 703922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2240.079 E(kin)=8722.725 temperature=479.488 | | Etotal =-10962.803 grad(E)=34.142 E(BOND)=2799.204 E(ANGL)=2280.158 | | E(DIHE)=2896.374 E(IMPR)=280.371 E(VDW )=528.642 E(ELEC)=-19828.100 | | E(HARM)=0.000 E(CDIH)=19.715 E(NCS )=0.000 E(NOE )=60.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.242 E(kin)=8683.771 temperature=477.347 | | Etotal =-10794.013 grad(E)=34.732 E(BOND)=2808.604 E(ANGL)=2405.401 | | E(DIHE)=2893.185 E(IMPR)=288.863 E(VDW )=465.119 E(ELEC)=-19753.081 | | E(HARM)=0.000 E(CDIH)=22.166 E(NCS )=0.000 E(NOE )=75.729 | | 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)=119.714 E(kin)=58.058 temperature=3.191 | | Etotal =116.235 grad(E)=0.389 E(BOND)=37.118 E(ANGL)=75.111 | | E(DIHE)=10.868 E(IMPR)=14.895 E(VDW )=29.370 E(ELEC)=52.030 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=12.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2356.589 E(kin)=8681.389 temperature=477.216 | | Etotal =-11037.978 grad(E)=34.287 E(BOND)=2762.552 E(ANGL)=2290.850 | | E(DIHE)=2904.513 E(IMPR)=249.995 E(VDW )=508.411 E(ELEC)=-19870.971 | | E(HARM)=0.000 E(CDIH)=27.776 E(NCS )=0.000 E(NOE )=88.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.859 E(kin)=8655.405 temperature=475.788 | | Etotal =-10962.264 grad(E)=34.526 E(BOND)=2782.023 E(ANGL)=2336.534 | | E(DIHE)=2895.129 E(IMPR)=269.322 E(VDW )=543.462 E(ELEC)=-19873.930 | | E(HARM)=0.000 E(CDIH)=20.812 E(NCS )=0.000 E(NOE )=64.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.159 E(kin)=47.106 temperature=2.589 | | Etotal =61.203 grad(E)=0.193 E(BOND)=43.699 E(ANGL)=42.905 | | E(DIHE)=8.980 E(IMPR)=11.172 E(VDW )=19.042 E(ELEC)=49.360 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=9.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2208.550 E(kin)=8669.588 temperature=476.567 | | Etotal =-10878.139 grad(E)=34.629 E(BOND)=2795.313 E(ANGL)=2370.968 | | E(DIHE)=2894.157 E(IMPR)=279.092 E(VDW )=504.290 E(ELEC)=-19813.505 | | E(HARM)=0.000 E(CDIH)=21.489 E(NCS )=0.000 E(NOE )=70.057 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.948 E(kin)=54.736 temperature=3.009 | | Etotal =125.320 grad(E)=0.324 E(BOND)=42.665 E(ANGL)=70.192 | | E(DIHE)=10.016 E(IMPR)=16.395 E(VDW )=46.336 E(ELEC)=78.885 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=12.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2400.712 E(kin)=8570.597 temperature=471.126 | | Etotal =-10971.310 grad(E)=34.708 E(BOND)=2765.104 E(ANGL)=2354.375 | | E(DIHE)=2891.028 E(IMPR)=258.599 E(VDW )=501.163 E(ELEC)=-19841.066 | | E(HARM)=0.000 E(CDIH)=25.984 E(NCS )=0.000 E(NOE )=73.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2378.514 E(kin)=8645.270 temperature=475.231 | | Etotal =-11023.784 grad(E)=34.456 E(BOND)=2775.020 E(ANGL)=2354.482 | | E(DIHE)=2888.827 E(IMPR)=257.586 E(VDW )=512.910 E(ELEC)=-19897.890 | | E(HARM)=0.000 E(CDIH)=20.708 E(NCS )=0.000 E(NOE )=64.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.535 E(kin)=48.955 temperature=2.691 | | Etotal =52.937 grad(E)=0.285 E(BOND)=32.727 E(ANGL)=40.490 | | E(DIHE)=9.315 E(IMPR)=8.546 E(VDW )=21.009 E(ELEC)=34.366 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=7.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2265.205 E(kin)=8661.482 temperature=476.122 | | Etotal =-10926.687 grad(E)=34.571 E(BOND)=2788.549 E(ANGL)=2365.473 | | E(DIHE)=2892.380 E(IMPR)=271.924 E(VDW )=507.164 E(ELEC)=-19841.633 | | E(HARM)=0.000 E(CDIH)=21.229 E(NCS )=0.000 E(NOE )=68.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.314 E(kin)=54.107 temperature=2.974 | | Etotal =126.957 grad(E)=0.322 E(BOND)=40.769 E(ANGL)=62.382 | | E(DIHE)=10.105 E(IMPR)=17.502 E(VDW )=39.937 E(ELEC)=78.260 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=11.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2409.416 E(kin)=8636.723 temperature=474.761 | | Etotal =-11046.139 grad(E)=34.591 E(BOND)=2774.668 E(ANGL)=2378.086 | | E(DIHE)=2903.719 E(IMPR)=271.763 E(VDW )=409.029 E(ELEC)=-19884.742 | | E(HARM)=0.000 E(CDIH)=14.046 E(NCS )=0.000 E(NOE )=87.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2412.038 E(kin)=8644.794 temperature=475.204 | | Etotal =-11056.832 grad(E)=34.403 E(BOND)=2770.905 E(ANGL)=2327.839 | | E(DIHE)=2904.397 E(IMPR)=265.055 E(VDW )=459.671 E(ELEC)=-19880.755 | | E(HARM)=0.000 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=77.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.664 E(kin)=46.166 temperature=2.538 | | Etotal =47.280 grad(E)=0.243 E(BOND)=40.062 E(ANGL)=42.982 | | E(DIHE)=12.769 E(IMPR)=8.999 E(VDW )=15.912 E(ELEC)=42.258 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=5.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2301.913 E(kin)=8657.310 temperature=475.892 | | Etotal =-10959.223 grad(E)=34.529 E(BOND)=2784.138 E(ANGL)=2356.064 | | E(DIHE)=2895.384 E(IMPR)=270.207 E(VDW )=495.290 E(ELEC)=-19851.414 | | E(HARM)=0.000 E(CDIH)=20.533 E(NCS )=0.000 E(NOE )=70.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.409 E(kin)=52.733 temperature=2.899 | | Etotal =125.791 grad(E)=0.313 E(BOND)=41.306 E(ANGL)=60.382 | | E(DIHE)=12.018 E(IMPR)=16.088 E(VDW )=41.018 E(ELEC)=72.986 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=10.806 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.01944 -0.00586 -0.02243 ang. mom. [amu A/ps] : 461743.34430 137628.07150 53036.12156 kin. ener. [Kcal/mol] : 0.33369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-2742.404 E(kin)=8179.931 temperature=449.651 | | Etotal =-10922.335 grad(E)=34.200 E(BOND)=2727.671 E(ANGL)=2440.183 | | E(DIHE)=2903.719 E(IMPR)=380.468 E(VDW )=409.029 E(ELEC)=-19884.742 | | E(HARM)=0.000 E(CDIH)=14.046 E(NCS )=0.000 E(NOE )=87.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3076.194 E(kin)=8252.766 temperature=453.655 | | Etotal =-11328.960 grad(E)=33.859 E(BOND)=2654.397 E(ANGL)=2251.333 | | E(DIHE)=2893.479 E(IMPR)=288.539 E(VDW )=476.984 E(ELEC)=-19989.869 | | E(HARM)=0.000 E(CDIH)=17.535 E(NCS )=0.000 E(NOE )=78.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2936.725 E(kin)=8229.384 temperature=452.369 | | Etotal =-11166.108 grad(E)=33.808 E(BOND)=2670.415 E(ANGL)=2278.721 | | E(DIHE)=2904.916 E(IMPR)=308.319 E(VDW )=363.373 E(ELEC)=-19792.549 | | E(HARM)=0.000 E(CDIH)=19.941 E(NCS )=0.000 E(NOE )=80.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.159 E(kin)=42.956 temperature=2.361 | | Etotal =80.388 grad(E)=0.226 E(BOND)=46.783 E(ANGL)=42.666 | | E(DIHE)=18.256 E(IMPR)=22.116 E(VDW )=60.980 E(ELEC)=95.496 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=10.363 | | 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 708166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3338.459 E(kin)=8106.162 temperature=445.596 | | Etotal =-11444.621 grad(E)=33.495 E(BOND)=2619.632 E(ANGL)=2235.350 | | E(DIHE)=2904.328 E(IMPR)=294.278 E(VDW )=502.502 E(ELEC)=-20083.003 | | E(HARM)=0.000 E(CDIH)=23.105 E(NCS )=0.000 E(NOE )=59.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3259.094 E(kin)=8214.933 temperature=451.575 | | Etotal =-11474.027 grad(E)=33.409 E(BOND)=2638.292 E(ANGL)=2234.424 | | E(DIHE)=2893.854 E(IMPR)=294.952 E(VDW )=453.626 E(ELEC)=-20073.576 | | E(HARM)=0.000 E(CDIH)=21.117 E(NCS )=0.000 E(NOE )=63.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.881 E(kin)=45.767 temperature=2.516 | | Etotal =58.379 grad(E)=0.197 E(BOND)=46.027 E(ANGL)=41.569 | | E(DIHE)=8.720 E(IMPR)=11.017 E(VDW )=48.135 E(ELEC)=47.388 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=5.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3097.909 E(kin)=8222.158 temperature=451.972 | | Etotal =-11320.067 grad(E)=33.609 E(BOND)=2654.354 E(ANGL)=2256.573 | | E(DIHE)=2899.385 E(IMPR)=301.635 E(VDW )=408.500 E(ELEC)=-19933.062 | | E(HARM)=0.000 E(CDIH)=20.529 E(NCS )=0.000 E(NOE )=72.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.163 E(kin)=44.968 temperature=2.472 | | Etotal =169.230 grad(E)=0.291 E(BOND)=49.107 E(ANGL)=47.589 | | E(DIHE)=15.338 E(IMPR)=18.706 E(VDW )=71.093 E(ELEC)=159.458 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=11.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3271.413 E(kin)=8162.802 temperature=448.709 | | Etotal =-11434.215 grad(E)=33.354 E(BOND)=2592.712 E(ANGL)=2217.312 | | E(DIHE)=2914.518 E(IMPR)=312.576 E(VDW )=602.207 E(ELEC)=-20171.087 | | E(HARM)=0.000 E(CDIH)=20.357 E(NCS )=0.000 E(NOE )=77.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3284.479 E(kin)=8178.209 temperature=449.556 | | Etotal =-11462.687 grad(E)=33.373 E(BOND)=2642.249 E(ANGL)=2225.199 | | E(DIHE)=2906.176 E(IMPR)=308.944 E(VDW )=560.161 E(ELEC)=-20195.580 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=70.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.070 E(kin)=42.645 temperature=2.344 | | Etotal =42.695 grad(E)=0.224 E(BOND)=44.283 E(ANGL)=34.080 | | E(DIHE)=9.755 E(IMPR)=11.353 E(VDW )=56.744 E(ELEC)=74.530 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=9.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3160.099 E(kin)=8207.508 temperature=451.167 | | Etotal =-11367.607 grad(E)=33.530 E(BOND)=2650.319 E(ANGL)=2246.115 | | E(DIHE)=2901.649 E(IMPR)=304.072 E(VDW )=459.053 E(ELEC)=-20020.568 | | E(HARM)=0.000 E(CDIH)=20.341 E(NCS )=0.000 E(NOE )=71.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.384 E(kin)=48.821 temperature=2.684 | | Etotal =155.628 grad(E)=0.292 E(BOND)=47.895 E(ANGL)=45.997 | | E(DIHE)=14.100 E(IMPR)=16.974 E(VDW )=97.745 E(ELEC)=184.709 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=11.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3364.878 E(kin)=8166.166 temperature=448.894 | | Etotal =-11531.044 grad(E)=33.440 E(BOND)=2590.854 E(ANGL)=2155.118 | | E(DIHE)=2904.199 E(IMPR)=301.633 E(VDW )=380.517 E(ELEC)=-19958.339 | | E(HARM)=0.000 E(CDIH)=17.612 E(NCS )=0.000 E(NOE )=77.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3349.310 E(kin)=8198.891 temperature=450.693 | | Etotal =-11548.201 grad(E)=33.307 E(BOND)=2634.875 E(ANGL)=2208.759 | | E(DIHE)=2895.216 E(IMPR)=305.137 E(VDW )=483.489 E(ELEC)=-20169.688 | | E(HARM)=0.000 E(CDIH)=20.364 E(NCS )=0.000 E(NOE )=73.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.187 E(kin)=48.851 temperature=2.685 | | Etotal =61.427 grad(E)=0.351 E(BOND)=53.557 E(ANGL)=40.339 | | E(DIHE)=14.625 E(IMPR)=12.459 E(VDW )=68.846 E(ELEC)=87.357 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=5.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3207.402 E(kin)=8205.354 temperature=451.048 | | Etotal =-11412.756 grad(E)=33.474 E(BOND)=2646.458 E(ANGL)=2236.776 | | E(DIHE)=2900.040 E(IMPR)=304.338 E(VDW )=465.162 E(ELEC)=-20057.848 | | E(HARM)=0.000 E(CDIH)=20.347 E(NCS )=0.000 E(NOE )=71.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.488 E(kin)=48.971 temperature=2.692 | | Etotal =158.819 grad(E)=0.323 E(BOND)=49.822 E(ANGL)=47.489 | | E(DIHE)=14.503 E(IMPR)=15.972 E(VDW )=91.992 E(ELEC)=177.947 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=10.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.06884 0.01416 0.04390 ang. mom. [amu A/ps] : -66178.15825 20839.04647-201931.81029 kin. ener. [Kcal/mol] : 2.50398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-3556.783 E(kin)=7841.324 temperature=431.038 | | Etotal =-11398.107 grad(E)=33.131 E(BOND)=2546.227 E(ANGL)=2212.028 | | E(DIHE)=2904.199 E(IMPR)=422.286 E(VDW )=380.517 E(ELEC)=-19958.339 | | E(HARM)=0.000 E(CDIH)=17.612 E(NCS )=0.000 E(NOE )=77.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4168.897 E(kin)=7736.982 temperature=425.302 | | Etotal =-11905.879 grad(E)=32.582 E(BOND)=2504.532 E(ANGL)=2101.938 | | E(DIHE)=2901.007 E(IMPR)=313.383 E(VDW )=488.921 E(ELEC)=-20318.814 | | E(HARM)=0.000 E(CDIH)=24.172 E(NCS )=0.000 E(NOE )=78.982 | | 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)=-3992.036 E(kin)=7804.934 temperature=429.037 | | Etotal =-11796.970 grad(E)=32.622 E(BOND)=2545.751 E(ANGL)=2158.168 | | E(DIHE)=2902.961 E(IMPR)=334.866 E(VDW )=412.867 E(ELEC)=-20240.930 | | E(HARM)=0.000 E(CDIH)=20.533 E(NCS )=0.000 E(NOE )=68.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.640 E(kin)=65.036 temperature=3.575 | | Etotal =142.885 grad(E)=0.227 E(BOND)=43.437 E(ANGL)=43.019 | | E(DIHE)=5.036 E(IMPR)=26.642 E(VDW )=36.543 E(ELEC)=113.621 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4191.978 E(kin)=7643.596 temperature=420.168 | | Etotal =-11835.574 grad(E)=32.609 E(BOND)=2523.289 E(ANGL)=2119.260 | | E(DIHE)=2910.700 E(IMPR)=303.232 E(VDW )=581.585 E(ELEC)=-20370.133 | | E(HARM)=0.000 E(CDIH)=24.046 E(NCS )=0.000 E(NOE )=72.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4170.739 E(kin)=7731.405 temperature=424.995 | | Etotal =-11902.144 grad(E)=32.456 E(BOND)=2527.559 E(ANGL)=2117.432 | | E(DIHE)=2895.741 E(IMPR)=315.041 E(VDW )=532.649 E(ELEC)=-20386.211 | | E(HARM)=0.000 E(CDIH)=20.163 E(NCS )=0.000 E(NOE )=75.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.881 E(kin)=43.486 temperature=2.390 | | Etotal =57.126 grad(E)=0.150 E(BOND)=50.650 E(ANGL)=28.332 | | E(DIHE)=17.474 E(IMPR)=9.991 E(VDW )=23.543 E(ELEC)=54.907 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=8.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4081.388 E(kin)=7768.170 temperature=427.016 | | Etotal =-11849.557 grad(E)=32.539 E(BOND)=2536.655 E(ANGL)=2137.800 | | E(DIHE)=2899.351 E(IMPR)=324.954 E(VDW )=472.758 E(ELEC)=-20313.571 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=72.147 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.545 E(kin)=66.423 temperature=3.651 | | Etotal =120.852 grad(E)=0.209 E(BOND)=48.050 E(ANGL)=41.731 | | E(DIHE)=13.356 E(IMPR)=22.429 E(VDW )=67.319 E(ELEC)=115.060 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=7.683 | | 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 713359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4280.249 E(kin)=7782.970 temperature=427.830 | | Etotal =-12063.218 grad(E)=32.056 E(BOND)=2505.247 E(ANGL)=2040.260 | | E(DIHE)=2912.473 E(IMPR)=304.510 E(VDW )=528.512 E(ELEC)=-20453.274 | | E(HARM)=0.000 E(CDIH)=19.582 E(NCS )=0.000 E(NOE )=79.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4221.554 E(kin)=7745.179 temperature=425.753 | | Etotal =-11966.733 grad(E)=32.373 E(BOND)=2518.184 E(ANGL)=2103.042 | | E(DIHE)=2905.457 E(IMPR)=317.461 E(VDW )=589.057 E(ELEC)=-20490.041 | | E(HARM)=0.000 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=69.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.592 E(kin)=30.301 temperature=1.666 | | Etotal =48.237 grad(E)=0.144 E(BOND)=47.558 E(ANGL)=47.073 | | E(DIHE)=10.174 E(IMPR)=12.142 E(VDW )=29.738 E(ELEC)=51.239 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=7.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4128.110 E(kin)=7760.506 temperature=426.595 | | Etotal =-11888.616 grad(E)=32.484 E(BOND)=2530.498 E(ANGL)=2126.214 | | E(DIHE)=2901.387 E(IMPR)=322.456 E(VDW )=511.524 E(ELEC)=-20372.394 | | E(HARM)=0.000 E(CDIH)=20.418 E(NCS )=0.000 E(NOE )=71.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.284 E(kin)=58.007 temperature=3.189 | | Etotal =116.463 grad(E)=0.205 E(BOND)=48.672 E(ANGL)=46.563 | | E(DIHE)=12.716 E(IMPR)=19.924 E(VDW )=79.509 E(ELEC)=128.924 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=7.863 | | 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 715383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4459.679 E(kin)=7742.510 temperature=425.606 | | Etotal =-12202.189 grad(E)=31.961 E(BOND)=2469.008 E(ANGL)=2126.718 | | E(DIHE)=2903.314 E(IMPR)=307.091 E(VDW )=518.205 E(ELEC)=-20612.900 | | E(HARM)=0.000 E(CDIH)=11.163 E(NCS )=0.000 E(NOE )=75.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4387.677 E(kin)=7752.305 temperature=426.144 | | Etotal =-12139.982 grad(E)=32.187 E(BOND)=2497.749 E(ANGL)=2113.052 | | E(DIHE)=2900.615 E(IMPR)=312.430 E(VDW )=541.443 E(ELEC)=-20600.354 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=79.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.068 E(kin)=35.005 temperature=1.924 | | Etotal =70.611 grad(E)=0.219 E(BOND)=46.692 E(ANGL)=35.711 | | E(DIHE)=12.154 E(IMPR)=10.116 E(VDW )=44.488 E(ELEC)=58.017 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=8.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4193.001 E(kin)=7758.456 temperature=426.482 | | Etotal =-11951.457 grad(E)=32.409 E(BOND)=2522.311 E(ANGL)=2122.923 | | E(DIHE)=2901.194 E(IMPR)=319.950 E(VDW )=519.004 E(ELEC)=-20429.384 | | E(HARM)=0.000 E(CDIH)=19.103 E(NCS )=0.000 E(NOE )=73.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.042 E(kin)=53.316 temperature=2.931 | | Etotal =152.533 grad(E)=0.245 E(BOND)=50.228 E(ANGL)=44.468 | | E(DIHE)=12.583 E(IMPR)=18.498 E(VDW )=73.511 E(ELEC)=151.826 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.03946 -0.02972 -0.03133 ang. mom. [amu A/ps] : -17202.85659 45429.23770-272916.30432 kin. ener. [Kcal/mol] : 1.24768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-4765.598 E(kin)=7298.055 temperature=401.174 | | Etotal =-12063.653 grad(E)=31.739 E(BOND)=2428.243 E(ANGL)=2183.182 | | E(DIHE)=2903.314 E(IMPR)=429.928 E(VDW )=518.205 E(ELEC)=-20612.900 | | E(HARM)=0.000 E(CDIH)=11.163 E(NCS )=0.000 E(NOE )=75.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5231.061 E(kin)=7273.312 temperature=399.814 | | Etotal =-12504.373 grad(E)=31.229 E(BOND)=2415.445 E(ANGL)=1972.555 | | E(DIHE)=2912.686 E(IMPR)=334.673 E(VDW )=543.142 E(ELEC)=-20764.310 | | E(HARM)=0.000 E(CDIH)=16.307 E(NCS )=0.000 E(NOE )=65.130 | | 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)=-5037.974 E(kin)=7333.206 temperature=403.106 | | Etotal =-12371.179 grad(E)=31.412 E(BOND)=2425.361 E(ANGL)=2036.307 | | E(DIHE)=2910.075 E(IMPR)=343.056 E(VDW )=529.957 E(ELEC)=-20702.504 | | E(HARM)=0.000 E(CDIH)=16.978 E(NCS )=0.000 E(NOE )=69.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.681 E(kin)=50.310 temperature=2.766 | | Etotal =144.734 grad(E)=0.248 E(BOND)=40.483 E(ANGL)=55.401 | | E(DIHE)=10.519 E(IMPR)=23.368 E(VDW )=16.353 E(ELEC)=65.425 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=8.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5295.264 E(kin)=7231.046 temperature=397.491 | | Etotal =-12526.311 grad(E)=31.032 E(BOND)=2417.811 E(ANGL)=1950.693 | | E(DIHE)=2899.417 E(IMPR)=307.992 E(VDW )=622.049 E(ELEC)=-20808.661 | | E(HARM)=0.000 E(CDIH)=10.779 E(NCS )=0.000 E(NOE )=73.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.038 E(kin)=7283.435 temperature=400.370 | | Etotal =-12569.473 grad(E)=31.118 E(BOND)=2404.670 E(ANGL)=1970.207 | | E(DIHE)=2902.166 E(IMPR)=314.427 E(VDW )=601.079 E(ELEC)=-20851.000 | | E(HARM)=0.000 E(CDIH)=16.779 E(NCS )=0.000 E(NOE )=72.198 | | 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)=31.816 E(kin)=40.700 temperature=2.237 | | Etotal =45.849 grad(E)=0.231 E(BOND)=38.848 E(ANGL)=26.731 | | E(DIHE)=6.975 E(IMPR)=10.172 E(VDW )=20.659 E(ELEC)=33.857 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=8.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5162.006 E(kin)=7308.320 temperature=401.738 | | Etotal =-12470.326 grad(E)=31.265 E(BOND)=2415.015 E(ANGL)=2003.257 | | E(DIHE)=2906.121 E(IMPR)=328.741 E(VDW )=565.518 E(ELEC)=-20776.752 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=70.895 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.357 E(kin)=52.087 temperature=2.863 | | Etotal =146.134 grad(E)=0.281 E(BOND)=41.000 E(ANGL)=54.628 | | E(DIHE)=9.762 E(IMPR)=23.014 E(VDW )=40.146 E(ELEC)=90.698 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=8.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5433.631 E(kin)=7241.505 temperature=398.066 | | Etotal =-12675.137 grad(E)=31.051 E(BOND)=2436.919 E(ANGL)=1892.214 | | E(DIHE)=2892.468 E(IMPR)=335.918 E(VDW )=637.048 E(ELEC)=-20962.255 | | E(HARM)=0.000 E(CDIH)=16.080 E(NCS )=0.000 E(NOE )=76.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5338.526 E(kin)=7294.333 temperature=400.969 | | Etotal =-12632.859 grad(E)=31.089 E(BOND)=2407.383 E(ANGL)=1960.699 | | E(DIHE)=2891.315 E(IMPR)=325.461 E(VDW )=639.863 E(ELEC)=-20946.943 | | E(HARM)=0.000 E(CDIH)=18.327 E(NCS )=0.000 E(NOE )=71.037 | | 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)=57.366 E(kin)=41.944 temperature=2.306 | | Etotal =72.883 grad(E)=0.204 E(BOND)=34.067 E(ANGL)=37.024 | | E(DIHE)=9.743 E(IMPR)=10.252 E(VDW )=16.892 E(ELEC)=66.162 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5220.846 E(kin)=7303.658 temperature=401.482 | | Etotal =-12524.504 grad(E)=31.206 E(BOND)=2412.471 E(ANGL)=1989.071 | | E(DIHE)=2901.185 E(IMPR)=327.648 E(VDW )=590.300 E(ELEC)=-20833.482 | | E(HARM)=0.000 E(CDIH)=17.361 E(NCS )=0.000 E(NOE )=70.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.382 E(kin)=49.383 temperature=2.715 | | Etotal =147.911 grad(E)=0.271 E(BOND)=38.994 E(ANGL)=53.375 | | E(DIHE)=11.995 E(IMPR)=19.762 E(VDW )=48.968 E(ELEC)=115.672 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=7.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5503.070 E(kin)=7346.219 temperature=403.822 | | Etotal =-12849.289 grad(E)=30.377 E(BOND)=2347.550 E(ANGL)=1993.013 | | E(DIHE)=2884.141 E(IMPR)=340.547 E(VDW )=653.944 E(ELEC)=-21151.298 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=69.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5450.206 E(kin)=7286.071 temperature=400.515 | | Etotal =-12736.276 grad(E)=30.957 E(BOND)=2396.365 E(ANGL)=1985.296 | | E(DIHE)=2892.655 E(IMPR)=329.534 E(VDW )=681.811 E(ELEC)=-21108.695 | | E(HARM)=0.000 E(CDIH)=17.549 E(NCS )=0.000 E(NOE )=69.207 | | 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)=39.772 E(kin)=42.497 temperature=2.336 | | Etotal =58.962 grad(E)=0.243 E(BOND)=36.460 E(ANGL)=38.230 | | E(DIHE)=9.681 E(IMPR)=12.298 E(VDW )=32.210 E(ELEC)=76.337 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5278.186 E(kin)=7299.261 temperature=401.240 | | Etotal =-12577.447 grad(E)=31.144 E(BOND)=2408.445 E(ANGL)=1988.127 | | E(DIHE)=2899.053 E(IMPR)=328.119 E(VDW )=613.178 E(ELEC)=-20902.285 | | E(HARM)=0.000 E(CDIH)=17.408 E(NCS )=0.000 E(NOE )=70.508 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.009 E(kin)=48.358 temperature=2.658 | | Etotal =160.270 grad(E)=0.286 E(BOND)=39.005 E(ANGL)=50.047 | | E(DIHE)=12.041 E(IMPR)=18.204 E(VDW )=60.232 E(ELEC)=160.292 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=7.008 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.01612 -0.01432 -0.00147 ang. mom. [amu A/ps] : 170633.34649 77430.59432 113447.58272 kin. ener. [Kcal/mol] : 0.17034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-5846.092 E(kin)=6846.659 temperature=376.361 | | Etotal =-12692.751 grad(E)=30.252 E(BOND)=2309.793 E(ANGL)=2051.089 | | E(DIHE)=2884.141 E(IMPR)=476.766 E(VDW )=653.944 E(ELEC)=-21151.298 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=69.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6244.910 E(kin)=6878.269 temperature=378.098 | | Etotal =-13123.179 grad(E)=29.881 E(BOND)=2304.202 E(ANGL)=1848.211 | | E(DIHE)=2900.240 E(IMPR)=334.241 E(VDW )=669.617 E(ELEC)=-21267.925 | | E(HARM)=0.000 E(CDIH)=16.663 E(NCS )=0.000 E(NOE )=71.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6115.887 E(kin)=6871.714 temperature=377.738 | | Etotal =-12987.601 grad(E)=29.958 E(BOND)=2282.547 E(ANGL)=1937.098 | | E(DIHE)=2895.705 E(IMPR)=366.537 E(VDW )=687.167 E(ELEC)=-21242.196 | | E(HARM)=0.000 E(CDIH)=16.698 E(NCS )=0.000 E(NOE )=68.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.251 E(kin)=58.357 temperature=3.208 | | Etotal =87.504 grad(E)=0.227 E(BOND)=43.338 E(ANGL)=48.330 | | E(DIHE)=11.643 E(IMPR)=31.977 E(VDW )=17.433 E(ELEC)=35.011 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=5.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6482.550 E(kin)=6871.333 temperature=377.717 | | Etotal =-13353.882 grad(E)=29.830 E(BOND)=2244.254 E(ANGL)=1869.499 | | E(DIHE)=2886.965 E(IMPR)=315.751 E(VDW )=768.444 E(ELEC)=-21527.191 | | E(HARM)=0.000 E(CDIH)=10.145 E(NCS )=0.000 E(NOE )=78.250 | | 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)=-6389.425 E(kin)=6851.744 temperature=376.640 | | Etotal =-13241.169 grad(E)=29.711 E(BOND)=2265.391 E(ANGL)=1859.816 | | E(DIHE)=2884.344 E(IMPR)=329.292 E(VDW )=706.092 E(ELEC)=-21376.379 | | E(HARM)=0.000 E(CDIH)=17.228 E(NCS )=0.000 E(NOE )=73.048 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.024 E(kin)=50.430 temperature=2.772 | | Etotal =67.370 grad(E)=0.313 E(BOND)=36.653 E(ANGL)=44.175 | | E(DIHE)=8.865 E(IMPR)=9.504 E(VDW )=41.855 E(ELEC)=73.935 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=7.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6252.656 E(kin)=6861.729 temperature=377.189 | | Etotal =-13114.385 grad(E)=29.835 E(BOND)=2273.969 E(ANGL)=1898.457 | | E(DIHE)=2890.024 E(IMPR)=347.914 E(VDW )=696.629 E(ELEC)=-21309.288 | | E(HARM)=0.000 E(CDIH)=16.963 E(NCS )=0.000 E(NOE )=70.945 | | 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)=161.997 E(kin)=55.444 temperature=3.048 | | Etotal =148.902 grad(E)=0.300 E(BOND)=41.041 E(ANGL)=60.306 | | E(DIHE)=11.804 E(IMPR)=30.054 E(VDW )=33.427 E(ELEC)=88.585 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=6.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6564.415 E(kin)=6753.397 temperature=371.234 | | Etotal =-13317.811 grad(E)=30.030 E(BOND)=2286.389 E(ANGL)=1908.784 | | E(DIHE)=2900.012 E(IMPR)=315.970 E(VDW )=682.951 E(ELEC)=-21494.196 | | E(HARM)=0.000 E(CDIH)=14.293 E(NCS )=0.000 E(NOE )=67.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6523.199 E(kin)=6829.753 temperature=375.432 | | Etotal =-13352.952 grad(E)=29.590 E(BOND)=2251.293 E(ANGL)=1857.856 | | E(DIHE)=2886.835 E(IMPR)=324.456 E(VDW )=690.706 E(ELEC)=-21448.744 | | E(HARM)=0.000 E(CDIH)=16.189 E(NCS )=0.000 E(NOE )=68.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.714 E(kin)=41.698 temperature=2.292 | | Etotal =47.539 grad(E)=0.312 E(BOND)=38.973 E(ANGL)=36.597 | | E(DIHE)=8.677 E(IMPR)=15.302 E(VDW )=38.326 E(ELEC)=40.146 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=3.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6342.837 E(kin)=6851.070 temperature=376.603 | | Etotal =-13193.907 grad(E)=29.753 E(BOND)=2266.410 E(ANGL)=1884.923 | | E(DIHE)=2888.961 E(IMPR)=340.095 E(VDW )=694.655 E(ELEC)=-21355.773 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=70.116 | | 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 150 steps ----------------------- | E(kin)+E(total)=184.093 E(kin)=53.443 temperature=2.938 | | Etotal =167.876 grad(E)=0.325 E(BOND)=41.755 E(ANGL)=56.897 | | E(DIHE)=10.966 E(IMPR)=28.328 E(VDW )=35.247 E(ELEC)=100.452 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=5.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6620.245 E(kin)=6851.839 temperature=376.646 | | Etotal =-13472.085 grad(E)=29.477 E(BOND)=2242.752 E(ANGL)=1867.958 | | E(DIHE)=2884.505 E(IMPR)=340.879 E(VDW )=643.993 E(ELEC)=-21528.804 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=64.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6565.551 E(kin)=6830.766 temperature=375.487 | | Etotal =-13396.316 grad(E)=29.552 E(BOND)=2243.529 E(ANGL)=1862.476 | | E(DIHE)=2879.542 E(IMPR)=332.259 E(VDW )=699.684 E(ELEC)=-21502.989 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=72.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.553 E(kin)=46.551 temperature=2.559 | | Etotal =59.423 grad(E)=0.334 E(BOND)=45.706 E(ANGL)=36.440 | | E(DIHE)=6.614 E(IMPR)=7.765 E(VDW )=40.189 E(ELEC)=51.856 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=10.105 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6398.516 E(kin)=6845.994 temperature=376.324 | | Etotal =-13244.510 grad(E)=29.703 E(BOND)=2260.690 E(ANGL)=1879.311 | | E(DIHE)=2886.606 E(IMPR)=338.136 E(VDW )=695.912 E(ELEC)=-21392.577 | | E(HARM)=0.000 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=70.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.912 E(kin)=52.547 temperature=2.888 | | Etotal =172.340 grad(E)=0.339 E(BOND)=43.909 E(ANGL)=53.427 | | E(DIHE)=10.852 E(IMPR)=25.069 E(VDW )=36.610 E(ELEC)=110.923 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=7.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.04604 0.02708 0.01457 ang. mom. [amu A/ps] : 182479.82984 -80008.76892 -18972.31125 kin. ener. [Kcal/mol] : 1.11758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-6971.081 E(kin)=6345.678 temperature=348.822 | | Etotal =-13316.758 grad(E)=29.440 E(BOND)=2207.652 E(ANGL)=1922.033 | | E(DIHE)=2884.505 E(IMPR)=477.230 E(VDW )=643.993 E(ELEC)=-21528.804 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=64.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7442.372 E(kin)=6396.329 temperature=351.606 | | Etotal =-13838.701 grad(E)=29.007 E(BOND)=2193.545 E(ANGL)=1751.315 | | E(DIHE)=2891.414 E(IMPR)=324.132 E(VDW )=735.511 E(ELEC)=-21813.676 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=64.195 | | 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)=-7246.949 E(kin)=6426.221 temperature=353.249 | | Etotal =-13673.170 grad(E)=29.207 E(BOND)=2188.614 E(ANGL)=1787.670 | | E(DIHE)=2888.931 E(IMPR)=366.435 E(VDW )=675.249 E(ELEC)=-21667.694 | | E(HARM)=0.000 E(CDIH)=16.117 E(NCS )=0.000 E(NOE )=71.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.325 E(kin)=49.964 temperature=2.747 | | Etotal =138.331 grad(E)=0.218 E(BOND)=52.527 E(ANGL)=43.542 | | E(DIHE)=6.850 E(IMPR)=29.309 E(VDW )=39.229 E(ELEC)=130.208 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=5.276 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7573.912 E(kin)=6467.861 temperature=355.538 | | Etotal =-14041.773 grad(E)=28.479 E(BOND)=2111.866 E(ANGL)=1668.661 | | E(DIHE)=2879.812 E(IMPR)=321.925 E(VDW )=744.123 E(ELEC)=-21850.289 | | E(HARM)=0.000 E(CDIH)=14.073 E(NCS )=0.000 E(NOE )=68.056 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7487.795 E(kin)=6384.228 temperature=350.941 | | Etotal =-13872.023 grad(E)=28.936 E(BOND)=2163.424 E(ANGL)=1735.373 | | E(DIHE)=2889.617 E(IMPR)=315.912 E(VDW )=738.888 E(ELEC)=-21797.704 | | E(HARM)=0.000 E(CDIH)=13.892 E(NCS )=0.000 E(NOE )=68.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.896 E(kin)=46.467 temperature=2.554 | | Etotal =63.867 grad(E)=0.177 E(BOND)=51.472 E(ANGL)=35.216 | | E(DIHE)=9.086 E(IMPR)=10.963 E(VDW )=9.073 E(ELEC)=55.044 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7367.372 E(kin)=6405.225 temperature=352.095 | | Etotal =-13772.597 grad(E)=29.071 E(BOND)=2176.019 E(ANGL)=1761.521 | | E(DIHE)=2889.274 E(IMPR)=341.173 E(VDW )=707.068 E(ELEC)=-21732.699 | | E(HARM)=0.000 E(CDIH)=15.004 E(NCS )=0.000 E(NOE )=70.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.193 E(kin)=52.618 temperature=2.892 | | Etotal =146.604 grad(E)=0.240 E(BOND)=53.506 E(ANGL)=47.453 | | E(DIHE)=8.053 E(IMPR)=33.582 E(VDW )=42.698 E(ELEC)=119.238 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=7.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7668.524 E(kin)=6396.011 temperature=351.589 | | Etotal =-14064.535 grad(E)=28.598 E(BOND)=2157.503 E(ANGL)=1669.854 | | E(DIHE)=2873.104 E(IMPR)=313.547 E(VDW )=979.672 E(ELEC)=-22137.694 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=66.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7603.047 E(kin)=6377.356 temperature=350.563 | | Etotal =-13980.403 grad(E)=28.791 E(BOND)=2162.464 E(ANGL)=1730.438 | | E(DIHE)=2868.652 E(IMPR)=317.378 E(VDW )=843.389 E(ELEC)=-21987.368 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=70.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.223 E(kin)=37.550 temperature=2.064 | | Etotal =58.372 grad(E)=0.150 E(BOND)=48.629 E(ANGL)=22.228 | | E(DIHE)=6.076 E(IMPR)=9.327 E(VDW )=63.320 E(ELEC)=120.072 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=4.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7445.930 E(kin)=6395.935 temperature=351.585 | | Etotal =-13841.865 grad(E)=28.978 E(BOND)=2171.500 E(ANGL)=1751.160 | | E(DIHE)=2882.400 E(IMPR)=333.241 E(VDW )=752.509 E(ELEC)=-21817.589 | | E(HARM)=0.000 E(CDIH)=14.673 E(NCS )=0.000 E(NOE )=70.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.191 E(kin)=49.883 temperature=2.742 | | Etotal =158.305 grad(E)=0.252 E(BOND)=52.323 E(ANGL)=43.366 | | E(DIHE)=12.249 E(IMPR)=30.111 E(VDW )=81.741 E(ELEC)=169.401 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=6.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7733.113 E(kin)=6315.617 temperature=347.169 | | Etotal =-14048.730 grad(E)=28.839 E(BOND)=2124.011 E(ANGL)=1735.684 | | E(DIHE)=2905.574 E(IMPR)=330.179 E(VDW )=821.026 E(ELEC)=-22051.770 | | E(HARM)=0.000 E(CDIH)=16.492 E(NCS )=0.000 E(NOE )=70.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7697.783 E(kin)=6374.370 temperature=350.399 | | Etotal =-14072.153 grad(E)=28.672 E(BOND)=2157.946 E(ANGL)=1701.073 | | E(DIHE)=2898.373 E(IMPR)=331.877 E(VDW )=936.597 E(ELEC)=-22181.838 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=67.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.777 E(kin)=31.207 temperature=1.715 | | Etotal =35.402 grad(E)=0.142 E(BOND)=45.188 E(ANGL)=22.689 | | E(DIHE)=12.087 E(IMPR)=13.306 E(VDW )=63.835 E(ELEC)=54.937 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7508.894 E(kin)=6390.544 temperature=351.288 | | Etotal =-13899.437 grad(E)=28.902 E(BOND)=2168.112 E(ANGL)=1738.638 | | E(DIHE)=2886.393 E(IMPR)=332.900 E(VDW )=798.531 E(ELEC)=-21908.651 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=69.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.136 E(kin)=46.872 temperature=2.577 | | Etotal =170.448 grad(E)=0.265 E(BOND)=50.972 E(ANGL)=44.828 | | E(DIHE)=14.032 E(IMPR)=26.918 E(VDW )=111.283 E(ELEC)=217.150 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=7.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.00931 -0.00555 0.00613 ang. mom. [amu A/ps] : 69914.06533 286550.99033-197444.00184 kin. ener. [Kcal/mol] : 0.05651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-8025.270 E(kin)=5877.961 temperature=323.112 | | Etotal =-13903.232 grad(E)=28.841 E(BOND)=2087.580 E(ANGL)=1785.542 | | E(DIHE)=2905.574 E(IMPR)=462.250 E(VDW )=821.026 E(ELEC)=-22051.770 | | E(HARM)=0.000 E(CDIH)=16.492 E(NCS )=0.000 E(NOE )=70.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8512.475 E(kin)=5973.267 temperature=328.350 | | Etotal =-14485.741 grad(E)=27.953 E(BOND)=2106.900 E(ANGL)=1626.924 | | E(DIHE)=2884.448 E(IMPR)=293.443 E(VDW )=821.371 E(ELEC)=-22314.592 | | E(HARM)=0.000 E(CDIH)=16.489 E(NCS )=0.000 E(NOE )=79.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8354.366 E(kin)=5974.293 temperature=328.407 | | Etotal =-14328.659 grad(E)=28.168 E(BOND)=2093.788 E(ANGL)=1658.726 | | E(DIHE)=2897.783 E(IMPR)=335.210 E(VDW )=822.797 E(ELEC)=-22222.985 | | E(HARM)=0.000 E(CDIH)=16.175 E(NCS )=0.000 E(NOE )=69.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.923 E(kin)=57.027 temperature=3.135 | | Etotal =134.707 grad(E)=0.317 E(BOND)=34.327 E(ANGL)=35.052 | | E(DIHE)=10.285 E(IMPR)=34.409 E(VDW )=22.218 E(ELEC)=73.677 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8608.162 E(kin)=6002.599 temperature=329.963 | | Etotal =-14610.761 grad(E)=27.425 E(BOND)=2032.884 E(ANGL)=1596.974 | | E(DIHE)=2893.388 E(IMPR)=297.648 E(VDW )=764.873 E(ELEC)=-22288.101 | | E(HARM)=0.000 E(CDIH)=22.620 E(NCS )=0.000 E(NOE )=68.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8577.899 E(kin)=5923.640 temperature=325.623 | | Etotal =-14501.540 grad(E)=27.900 E(BOND)=2066.087 E(ANGL)=1632.879 | | E(DIHE)=2883.569 E(IMPR)=320.489 E(VDW )=828.654 E(ELEC)=-22319.660 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=73.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.335 E(kin)=35.561 temperature=1.955 | | Etotal =37.602 grad(E)=0.296 E(BOND)=28.811 E(ANGL)=26.836 | | E(DIHE)=9.396 E(IMPR)=14.143 E(VDW )=35.136 E(ELEC)=53.730 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=10.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8466.132 E(kin)=5948.967 temperature=327.015 | | Etotal =-14415.099 grad(E)=28.034 E(BOND)=2079.938 E(ANGL)=1645.802 | | E(DIHE)=2890.676 E(IMPR)=327.849 E(VDW )=825.725 E(ELEC)=-22271.322 | | E(HARM)=0.000 E(CDIH)=14.626 E(NCS )=0.000 E(NOE )=71.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.926 E(kin)=53.850 temperature=2.960 | | Etotal =131.346 grad(E)=0.335 E(BOND)=34.584 E(ANGL)=33.784 | | E(DIHE)=12.146 E(IMPR)=27.316 E(VDW )=29.541 E(ELEC)=80.586 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=8.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8733.229 E(kin)=5950.404 temperature=327.094 | | Etotal =-14683.633 grad(E)=27.437 E(BOND)=2042.173 E(ANGL)=1606.019 | | E(DIHE)=2886.955 E(IMPR)=329.686 E(VDW )=921.137 E(ELEC)=-22554.844 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=71.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8670.259 E(kin)=5926.705 temperature=325.791 | | Etotal =-14596.963 grad(E)=27.837 E(BOND)=2068.390 E(ANGL)=1632.087 | | E(DIHE)=2886.500 E(IMPR)=305.085 E(VDW )=883.737 E(ELEC)=-22461.892 | | E(HARM)=0.000 E(CDIH)=17.004 E(NCS )=0.000 E(NOE )=72.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.278 E(kin)=35.643 temperature=1.959 | | Etotal =44.061 grad(E)=0.245 E(BOND)=23.819 E(ANGL)=23.471 | | E(DIHE)=10.008 E(IMPR)=20.623 E(VDW )=75.970 E(ELEC)=94.767 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8534.175 E(kin)=5941.546 temperature=326.607 | | Etotal =-14475.721 grad(E)=27.968 E(BOND)=2076.088 E(ANGL)=1641.231 | | E(DIHE)=2889.284 E(IMPR)=320.261 E(VDW )=845.062 E(ELEC)=-22334.846 | | E(HARM)=0.000 E(CDIH)=15.419 E(NCS )=0.000 E(NOE )=71.779 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.515 E(kin)=49.667 temperature=2.730 | | Etotal =139.636 grad(E)=0.321 E(BOND)=31.877 E(ANGL)=31.406 | | E(DIHE)=11.646 E(IMPR)=27.466 E(VDW )=57.039 E(ELEC)=124.070 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8871.250 E(kin)=5997.442 temperature=329.679 | | Etotal =-14868.692 grad(E)=27.333 E(BOND)=2005.972 E(ANGL)=1580.689 | | E(DIHE)=2887.061 E(IMPR)=307.698 E(VDW )=846.857 E(ELEC)=-22569.410 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=56.505 | | 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)=-8786.581 E(kin)=5930.966 temperature=326.025 | | Etotal =-14717.547 grad(E)=27.681 E(BOND)=2054.331 E(ANGL)=1627.622 | | E(DIHE)=2892.699 E(IMPR)=313.021 E(VDW )=886.954 E(ELEC)=-22574.344 | | E(HARM)=0.000 E(CDIH)=13.639 E(NCS )=0.000 E(NOE )=68.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.758 E(kin)=35.595 temperature=1.957 | | Etotal =54.313 grad(E)=0.240 E(BOND)=27.257 E(ANGL)=33.109 | | E(DIHE)=8.565 E(IMPR)=13.272 E(VDW )=20.819 E(ELEC)=21.455 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=7.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8597.276 E(kin)=5938.901 temperature=326.461 | | Etotal =-14536.177 grad(E)=27.896 E(BOND)=2070.649 E(ANGL)=1637.829 | | E(DIHE)=2890.138 E(IMPR)=318.451 E(VDW )=855.535 E(ELEC)=-22394.720 | | E(HARM)=0.000 E(CDIH)=14.974 E(NCS )=0.000 E(NOE )=70.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.584 E(kin)=46.774 temperature=2.571 | | Etotal =162.253 grad(E)=0.328 E(BOND)=32.196 E(ANGL)=32.381 | | E(DIHE)=11.056 E(IMPR)=24.893 E(VDW )=53.642 E(ELEC)=149.717 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=7.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.03818 0.01473 0.00822 ang. mom. [amu A/ps] :-282735.40423 -53429.71472 82250.27575 kin. ener. [Kcal/mol] : 0.63538 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-9265.298 E(kin)=5466.782 temperature=300.509 | | Etotal =-14732.080 grad(E)=27.466 E(BOND)=1975.422 E(ANGL)=1627.775 | | E(DIHE)=2887.061 E(IMPR)=427.774 E(VDW )=846.857 E(ELEC)=-22569.410 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=56.505 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9771.525 E(kin)=5520.938 temperature=303.486 | | Etotal =-15292.463 grad(E)=26.455 E(BOND)=1933.906 E(ANGL)=1505.323 | | E(DIHE)=2906.453 E(IMPR)=311.319 E(VDW )=1007.509 E(ELEC)=-23051.778 | | E(HARM)=0.000 E(CDIH)=26.425 E(NCS )=0.000 E(NOE )=68.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9562.648 E(kin)=5520.267 temperature=303.449 | | Etotal =-15082.915 grad(E)=26.903 E(BOND)=1987.540 E(ANGL)=1544.602 | | E(DIHE)=2897.864 E(IMPR)=314.841 E(VDW )=913.977 E(ELEC)=-22823.365 | | E(HARM)=0.000 E(CDIH)=16.101 E(NCS )=0.000 E(NOE )=65.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.621 E(kin)=29.372 temperature=1.615 | | Etotal =133.558 grad(E)=0.225 E(BOND)=31.525 E(ANGL)=24.331 | | E(DIHE)=9.709 E(IMPR)=25.552 E(VDW )=60.574 E(ELEC)=155.074 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=5.554 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9819.213 E(kin)=5443.252 temperature=299.216 | | Etotal =-15262.465 grad(E)=26.432 E(BOND)=1982.494 E(ANGL)=1499.472 | | E(DIHE)=2914.530 E(IMPR)=275.620 E(VDW )=989.716 E(ELEC)=-23011.228 | | E(HARM)=0.000 E(CDIH)=19.991 E(NCS )=0.000 E(NOE )=66.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9793.162 E(kin)=5461.366 temperature=300.211 | | Etotal =-15254.528 grad(E)=26.655 E(BOND)=1978.270 E(ANGL)=1505.903 | | E(DIHE)=2906.941 E(IMPR)=279.690 E(VDW )=1053.194 E(ELEC)=-23068.236 | | E(HARM)=0.000 E(CDIH)=18.106 E(NCS )=0.000 E(NOE )=71.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.992 E(kin)=29.505 temperature=1.622 | | Etotal =33.333 grad(E)=0.146 E(BOND)=23.672 E(ANGL)=20.901 | | E(DIHE)=6.725 E(IMPR)=18.519 E(VDW )=31.802 E(ELEC)=34.182 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=4.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9677.905 E(kin)=5490.817 temperature=301.830 | | Etotal =-15168.721 grad(E)=26.779 E(BOND)=1982.905 E(ANGL)=1525.253 | | E(DIHE)=2902.403 E(IMPR)=297.265 E(VDW )=983.586 E(ELEC)=-22945.801 | | E(HARM)=0.000 E(CDIH)=17.104 E(NCS )=0.000 E(NOE )=68.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.984 E(kin)=41.641 temperature=2.289 | | Etotal =129.758 grad(E)=0.227 E(BOND)=28.259 E(ANGL)=29.813 | | E(DIHE)=9.505 E(IMPR)=28.405 E(VDW )=84.768 E(ELEC)=166.128 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=5.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9936.858 E(kin)=5413.540 temperature=297.582 | | Etotal =-15350.398 grad(E)=26.659 E(BOND)=2035.351 E(ANGL)=1460.846 | | E(DIHE)=2911.058 E(IMPR)=285.797 E(VDW )=1100.054 E(ELEC)=-23220.169 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=62.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9883.596 E(kin)=5472.368 temperature=300.816 | | Etotal =-15355.964 grad(E)=26.521 E(BOND)=1953.392 E(ANGL)=1495.921 | | E(DIHE)=2888.188 E(IMPR)=294.039 E(VDW )=1044.001 E(ELEC)=-23113.104 | | E(HARM)=0.000 E(CDIH)=16.458 E(NCS )=0.000 E(NOE )=65.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.140 E(kin)=28.504 temperature=1.567 | | Etotal =50.908 grad(E)=0.141 E(BOND)=27.860 E(ANGL)=21.068 | | E(DIHE)=11.918 E(IMPR)=11.779 E(VDW )=60.992 E(ELEC)=83.727 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=4.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9746.469 E(kin)=5484.667 temperature=301.492 | | Etotal =-15231.136 grad(E)=26.693 E(BOND)=1973.067 E(ANGL)=1515.476 | | E(DIHE)=2897.664 E(IMPR)=296.190 E(VDW )=1003.724 E(ELEC)=-23001.568 | | E(HARM)=0.000 E(CDIH)=16.889 E(NCS )=0.000 E(NOE )=67.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.749 E(kin)=38.761 temperature=2.131 | | Etotal =140.996 grad(E)=0.236 E(BOND)=31.379 E(ANGL)=30.524 | | E(DIHE)=12.348 E(IMPR)=24.216 E(VDW )=82.713 E(ELEC)=164.183 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=5.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9979.945 E(kin)=5482.645 temperature=301.381 | | Etotal =-15462.590 grad(E)=26.477 E(BOND)=1924.756 E(ANGL)=1488.009 | | E(DIHE)=2879.228 E(IMPR)=318.575 E(VDW )=1057.856 E(ELEC)=-23204.061 | | E(HARM)=0.000 E(CDIH)=14.722 E(NCS )=0.000 E(NOE )=58.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9956.710 E(kin)=5464.005 temperature=300.356 | | Etotal =-15420.715 grad(E)=26.461 E(BOND)=1952.603 E(ANGL)=1483.880 | | E(DIHE)=2893.661 E(IMPR)=285.034 E(VDW )=1095.286 E(ELEC)=-23218.608 | | E(HARM)=0.000 E(CDIH)=14.456 E(NCS )=0.000 E(NOE )=72.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.368 E(kin)=29.856 temperature=1.641 | | Etotal =36.212 grad(E)=0.143 E(BOND)=22.104 E(ANGL)=18.677 | | E(DIHE)=11.343 E(IMPR)=14.083 E(VDW )=18.602 E(ELEC)=36.690 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=8.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9799.029 E(kin)=5479.501 temperature=301.208 | | Etotal =-15278.530 grad(E)=26.635 E(BOND)=1967.951 E(ANGL)=1507.577 | | E(DIHE)=2896.664 E(IMPR)=293.401 E(VDW )=1026.615 E(ELEC)=-23055.828 | | E(HARM)=0.000 E(CDIH)=16.280 E(NCS )=0.000 E(NOE )=68.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.922 E(kin)=37.811 temperature=2.078 | | Etotal =148.245 grad(E)=0.239 E(BOND)=30.646 E(ANGL)=31.195 | | E(DIHE)=12.228 E(IMPR)=22.644 E(VDW )=82.399 E(ELEC)=171.423 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=6.852 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.01941 0.01151 0.00703 ang. mom. [amu A/ps] : -959.68044 -82783.92331 171925.16553 kin. ener. [Kcal/mol] : 0.20369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-10458.929 E(kin)=4882.118 temperature=268.370 | | Etotal =-15341.046 grad(E)=26.773 E(BOND)=1897.832 E(ANGL)=1531.102 | | E(DIHE)=2879.228 E(IMPR)=423.950 E(VDW )=1057.856 E(ELEC)=-23204.061 | | E(HARM)=0.000 E(CDIH)=14.722 E(NCS )=0.000 E(NOE )=58.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10813.579 E(kin)=5011.308 temperature=275.472 | | Etotal =-15824.886 grad(E)=25.910 E(BOND)=1867.804 E(ANGL)=1450.184 | | E(DIHE)=2888.337 E(IMPR)=307.793 E(VDW )=1074.635 E(ELEC)=-23495.208 | | E(HARM)=0.000 E(CDIH)=15.612 E(NCS )=0.000 E(NOE )=65.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10651.618 E(kin)=5048.412 temperature=277.511 | | Etotal =-15700.031 grad(E)=25.994 E(BOND)=1870.649 E(ANGL)=1447.391 | | E(DIHE)=2881.345 E(IMPR)=291.228 E(VDW )=1030.938 E(ELEC)=-23307.643 | | E(HARM)=0.000 E(CDIH)=13.753 E(NCS )=0.000 E(NOE )=72.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.725 E(kin)=43.482 temperature=2.390 | | Etotal =110.506 grad(E)=0.288 E(BOND)=24.966 E(ANGL)=26.637 | | E(DIHE)=8.911 E(IMPR)=30.707 E(VDW )=17.703 E(ELEC)=80.707 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=8.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10896.224 E(kin)=5043.656 temperature=277.250 | | Etotal =-15939.880 grad(E)=25.510 E(BOND)=1828.019 E(ANGL)=1382.455 | | E(DIHE)=2895.560 E(IMPR)=269.327 E(VDW )=1114.390 E(ELEC)=-23520.398 | | E(HARM)=0.000 E(CDIH)=16.713 E(NCS )=0.000 E(NOE )=74.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10880.974 E(kin)=5012.698 temperature=275.548 | | Etotal =-15893.671 grad(E)=25.701 E(BOND)=1843.844 E(ANGL)=1410.450 | | E(DIHE)=2889.361 E(IMPR)=282.956 E(VDW )=1091.834 E(ELEC)=-23496.130 | | E(HARM)=0.000 E(CDIH)=16.145 E(NCS )=0.000 E(NOE )=67.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.211 E(kin)=32.034 temperature=1.761 | | Etotal =38.003 grad(E)=0.179 E(BOND)=23.153 E(ANGL)=22.359 | | E(DIHE)=8.691 E(IMPR)=11.177 E(VDW )=15.756 E(ELEC)=15.123 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=6.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10766.296 E(kin)=5030.555 temperature=276.530 | | Etotal =-15796.851 grad(E)=25.848 E(BOND)=1857.246 E(ANGL)=1428.920 | | E(DIHE)=2885.353 E(IMPR)=287.092 E(VDW )=1061.386 E(ELEC)=-23401.886 | | E(HARM)=0.000 E(CDIH)=14.949 E(NCS )=0.000 E(NOE )=70.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.903 E(kin)=42.158 temperature=2.317 | | Etotal =127.288 grad(E)=0.281 E(BOND)=27.555 E(ANGL)=30.755 | | E(DIHE)=9.672 E(IMPR)=23.474 E(VDW )=34.755 E(ELEC)=110.693 | | E(HARM)=0.000 E(CDIH)=2.996 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 | ------------------------------------------------------------------------------- NBONDS: found 751639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11024.412 E(kin)=5010.874 temperature=275.448 | | Etotal =-16035.286 grad(E)=25.659 E(BOND)=1859.210 E(ANGL)=1401.304 | | E(DIHE)=2877.140 E(IMPR)=269.682 E(VDW )=1147.169 E(ELEC)=-23677.518 | | E(HARM)=0.000 E(CDIH)=17.180 E(NCS )=0.000 E(NOE )=70.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10965.654 E(kin)=5018.504 temperature=275.867 | | Etotal =-15984.158 grad(E)=25.614 E(BOND)=1850.785 E(ANGL)=1405.172 | | E(DIHE)=2887.461 E(IMPR)=280.991 E(VDW )=1154.331 E(ELEC)=-23647.819 | | E(HARM)=0.000 E(CDIH)=15.691 E(NCS )=0.000 E(NOE )=69.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.312 E(kin)=26.757 temperature=1.471 | | Etotal =45.504 grad(E)=0.121 E(BOND)=24.312 E(ANGL)=21.614 | | E(DIHE)=8.042 E(IMPR)=9.375 E(VDW )=15.219 E(ELEC)=50.810 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=4.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10832.749 E(kin)=5026.538 temperature=276.309 | | Etotal =-15859.287 grad(E)=25.770 E(BOND)=1855.093 E(ANGL)=1421.004 | | E(DIHE)=2886.055 E(IMPR)=285.058 E(VDW )=1092.368 E(ELEC)=-23483.864 | | E(HARM)=0.000 E(CDIH)=15.196 E(NCS )=0.000 E(NOE )=69.802 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.990 E(kin)=38.155 temperature=2.097 | | Etotal =138.881 grad(E)=0.264 E(BOND)=26.692 E(ANGL)=30.193 | | E(DIHE)=9.214 E(IMPR)=20.123 E(VDW )=52.936 E(ELEC)=149.899 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=6.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11143.778 E(kin)=5033.630 temperature=276.699 | | Etotal =-16177.408 grad(E)=25.212 E(BOND)=1811.393 E(ANGL)=1410.021 | | E(DIHE)=2874.003 E(IMPR)=280.352 E(VDW )=1170.584 E(ELEC)=-23798.055 | | E(HARM)=0.000 E(CDIH)=9.297 E(NCS )=0.000 E(NOE )=64.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11071.610 E(kin)=5017.587 temperature=275.817 | | Etotal =-16089.196 grad(E)=25.447 E(BOND)=1838.164 E(ANGL)=1407.948 | | E(DIHE)=2883.646 E(IMPR)=273.633 E(VDW )=1178.176 E(ELEC)=-23752.604 | | E(HARM)=0.000 E(CDIH)=11.077 E(NCS )=0.000 E(NOE )=70.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.321 E(kin)=21.358 temperature=1.174 | | Etotal =41.345 grad(E)=0.155 E(BOND)=16.263 E(ANGL)=26.330 | | E(DIHE)=9.493 E(IMPR)=11.783 E(VDW )=30.094 E(ELEC)=52.770 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=7.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10892.464 E(kin)=5024.300 temperature=276.186 | | Etotal =-15916.764 grad(E)=25.689 E(BOND)=1850.860 E(ANGL)=1417.740 | | E(DIHE)=2885.453 E(IMPR)=282.202 E(VDW )=1113.820 E(ELEC)=-23551.049 | | E(HARM)=0.000 E(CDIH)=14.166 E(NCS )=0.000 E(NOE )=70.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.365 E(kin)=34.942 temperature=1.921 | | Etotal =157.494 grad(E)=0.279 E(BOND)=25.578 E(ANGL)=29.816 | | E(DIHE)=9.343 E(IMPR)=19.049 E(VDW )=60.899 E(ELEC)=176.324 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.01410 0.01085 -0.00243 ang. mom. [amu A/ps] : 16848.11393 119810.33799-250426.67160 kin. ener. [Kcal/mol] : 0.11752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-11441.160 E(kin)=4623.999 temperature=254.181 | | Etotal =-16065.159 grad(E)=25.589 E(BOND)=1784.603 E(ANGL)=1456.272 | | E(DIHE)=2874.003 E(IMPR)=373.141 E(VDW )=1170.584 E(ELEC)=-23798.055 | | E(HARM)=0.000 E(CDIH)=9.297 E(NCS )=0.000 E(NOE )=64.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11972.857 E(kin)=4609.368 temperature=253.377 | | Etotal =-16582.225 grad(E)=24.688 E(BOND)=1783.338 E(ANGL)=1282.340 | | E(DIHE)=2887.278 E(IMPR)=268.890 E(VDW )=1112.742 E(ELEC)=-24003.898 | | E(HARM)=0.000 E(CDIH)=15.306 E(NCS )=0.000 E(NOE )=71.781 | | 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)=-11799.412 E(kin)=4613.082 temperature=253.581 | | Etotal =-16412.494 grad(E)=24.816 E(BOND)=1780.930 E(ANGL)=1322.423 | | E(DIHE)=2876.452 E(IMPR)=276.176 E(VDW )=1167.238 E(ELEC)=-23918.791 | | E(HARM)=0.000 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=69.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.496 E(kin)=47.398 temperature=2.605 | | Etotal =111.555 grad(E)=0.245 E(BOND)=31.400 E(ANGL)=27.333 | | E(DIHE)=6.337 E(IMPR)=16.585 E(VDW )=27.983 E(ELEC)=52.366 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=4.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12091.376 E(kin)=4490.406 temperature=246.838 | | Etotal =-16581.783 grad(E)=24.647 E(BOND)=1736.757 E(ANGL)=1308.363 | | E(DIHE)=2899.642 E(IMPR)=284.210 E(VDW )=1146.887 E(ELEC)=-24043.623 | | E(HARM)=0.000 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=71.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12057.026 E(kin)=4559.704 temperature=250.647 | | Etotal =-16616.730 grad(E)=24.470 E(BOND)=1744.055 E(ANGL)=1275.782 | | E(DIHE)=2893.520 E(IMPR)=264.235 E(VDW )=1124.956 E(ELEC)=-24000.977 | | E(HARM)=0.000 E(CDIH)=15.712 E(NCS )=0.000 E(NOE )=65.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.771 E(kin)=31.459 temperature=1.729 | | Etotal =31.573 grad(E)=0.136 E(BOND)=31.508 E(ANGL)=19.943 | | E(DIHE)=8.963 E(IMPR)=10.713 E(VDW )=9.044 E(ELEC)=21.622 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11928.219 E(kin)=4586.393 temperature=252.114 | | Etotal =-16514.612 grad(E)=24.643 E(BOND)=1762.493 E(ANGL)=1299.103 | | E(DIHE)=2884.986 E(IMPR)=270.206 E(VDW )=1146.097 E(ELEC)=-23959.884 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=67.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.258 E(kin)=48.274 temperature=2.654 | | Etotal =130.954 grad(E)=0.263 E(BOND)=36.459 E(ANGL)=33.410 | | E(DIHE)=11.536 E(IMPR)=15.185 E(VDW )=29.654 E(ELEC)=57.389 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=6.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12083.010 E(kin)=4556.011 temperature=250.444 | | Etotal =-16639.021 grad(E)=24.356 E(BOND)=1736.874 E(ANGL)=1292.058 | | E(DIHE)=2905.035 E(IMPR)=266.926 E(VDW )=1186.673 E(ELEC)=-24095.563 | | E(HARM)=0.000 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=58.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12063.633 E(kin)=4548.082 temperature=250.008 | | Etotal =-16611.715 grad(E)=24.491 E(BOND)=1751.543 E(ANGL)=1278.883 | | E(DIHE)=2893.098 E(IMPR)=267.138 E(VDW )=1161.502 E(ELEC)=-24047.690 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=69.780 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.020 E(kin)=25.416 temperature=1.397 | | Etotal =27.410 grad(E)=0.152 E(BOND)=22.219 E(ANGL)=16.597 | | E(DIHE)=7.938 E(IMPR)=8.648 E(VDW )=20.712 E(ELEC)=19.841 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=5.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11973.357 E(kin)=4573.623 temperature=251.412 | | Etotal =-16546.979 grad(E)=24.592 E(BOND)=1758.843 E(ANGL)=1292.363 | | E(DIHE)=2887.690 E(IMPR)=269.183 E(VDW )=1151.232 E(ELEC)=-23989.153 | | E(HARM)=0.000 E(CDIH)=14.310 E(NCS )=0.000 E(NOE )=68.553 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.965 E(kin)=45.772 temperature=2.516 | | Etotal =117.381 grad(E)=0.243 E(BOND)=32.824 E(ANGL)=30.444 | | E(DIHE)=11.151 E(IMPR)=13.444 E(VDW )=27.964 E(ELEC)=63.562 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=6.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12149.235 E(kin)=4577.676 temperature=251.635 | | Etotal =-16726.911 grad(E)=24.329 E(BOND)=1766.747 E(ANGL)=1259.961 | | E(DIHE)=2878.000 E(IMPR)=257.131 E(VDW )=1263.213 E(ELEC)=-24231.738 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=67.736 | | 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)=-12097.578 E(kin)=4556.260 temperature=250.458 | | Etotal =-16653.838 grad(E)=24.448 E(BOND)=1748.423 E(ANGL)=1267.915 | | E(DIHE)=2882.985 E(IMPR)=267.385 E(VDW )=1243.325 E(ELEC)=-24142.682 | | E(HARM)=0.000 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=67.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.600 E(kin)=22.032 temperature=1.211 | | Etotal =35.677 grad(E)=0.137 E(BOND)=23.246 E(ANGL)=17.718 | | E(DIHE)=8.911 E(IMPR)=9.140 E(VDW )=30.770 E(ELEC)=46.694 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12004.412 E(kin)=4569.282 temperature=251.173 | | Etotal =-16573.694 grad(E)=24.556 E(BOND)=1756.238 E(ANGL)=1286.251 | | E(DIHE)=2886.514 E(IMPR)=268.734 E(VDW )=1174.255 E(ELEC)=-24027.535 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=68.277 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.823 E(kin)=41.823 temperature=2.299 | | Etotal =113.106 grad(E)=0.230 E(BOND)=31.040 E(ANGL)=29.760 | | E(DIHE)=10.829 E(IMPR)=12.532 E(VDW )=49.126 E(ELEC)=89.414 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=5.956 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.00557 0.00790 -0.02140 ang. mom. [amu A/ps] : 3546.08187 212192.41719-128531.86750 kin. ener. [Kcal/mol] : 0.20114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-12533.039 E(kin)=4088.570 temperature=224.749 | | Etotal =-16621.609 grad(E)=24.895 E(BOND)=1741.903 E(ANGL)=1302.732 | | E(DIHE)=2878.000 E(IMPR)=344.507 E(VDW )=1263.213 E(ELEC)=-24231.738 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=67.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12965.609 E(kin)=4074.856 temperature=223.995 | | Etotal =-17040.466 grad(E)=23.915 E(BOND)=1683.734 E(ANGL)=1167.889 | | E(DIHE)=2915.353 E(IMPR)=256.332 E(VDW )=1136.986 E(ELEC)=-24276.335 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=64.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12824.221 E(kin)=4145.171 temperature=227.860 | | Etotal =-16969.392 grad(E)=23.904 E(BOND)=1694.334 E(ANGL)=1198.965 | | E(DIHE)=2894.841 E(IMPR)=258.135 E(VDW )=1179.325 E(ELEC)=-24268.414 | | E(HARM)=0.000 E(CDIH)=11.583 E(NCS )=0.000 E(NOE )=61.839 | | 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)=136.743 E(kin)=40.334 temperature=2.217 | | Etotal =107.751 grad(E)=0.253 E(BOND)=27.442 E(ANGL)=32.672 | | E(DIHE)=9.192 E(IMPR)=14.714 E(VDW )=26.188 E(ELEC)=50.948 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=3.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13155.569 E(kin)=4088.618 temperature=224.751 | | Etotal =-17244.187 grad(E)=23.485 E(BOND)=1663.208 E(ANGL)=1174.678 | | E(DIHE)=2897.196 E(IMPR)=238.621 E(VDW )=1221.573 E(ELEC)=-24514.390 | | E(HARM)=0.000 E(CDIH)=9.409 E(NCS )=0.000 E(NOE )=65.517 | | 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)=-13071.712 E(kin)=4116.687 temperature=226.294 | | Etotal =-17188.399 grad(E)=23.549 E(BOND)=1670.836 E(ANGL)=1166.005 | | E(DIHE)=2904.099 E(IMPR)=246.675 E(VDW )=1146.752 E(ELEC)=-24403.760 | | E(HARM)=0.000 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=68.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.901 E(kin)=18.197 temperature=1.000 | | Etotal =57.483 grad(E)=0.149 E(BOND)=29.157 E(ANGL)=17.172 | | E(DIHE)=8.080 E(IMPR)=9.319 E(VDW )=34.417 E(ELEC)=76.975 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=3.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12947.967 E(kin)=4130.929 temperature=227.077 | | Etotal =-17078.896 grad(E)=23.727 E(BOND)=1682.585 E(ANGL)=1182.485 | | E(DIHE)=2899.470 E(IMPR)=252.405 E(VDW )=1163.039 E(ELEC)=-24336.087 | | E(HARM)=0.000 E(CDIH)=12.073 E(NCS )=0.000 E(NOE )=65.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.840 E(kin)=34.378 temperature=1.890 | | Etotal =139.457 grad(E)=0.273 E(BOND)=30.654 E(ANGL)=30.867 | | E(DIHE)=9.814 E(IMPR)=13.583 E(VDW )=34.647 E(ELEC)=94.021 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=4.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13235.867 E(kin)=4084.607 temperature=224.531 | | Etotal =-17320.473 grad(E)=23.307 E(BOND)=1710.349 E(ANGL)=1121.078 | | E(DIHE)=2896.418 E(IMPR)=226.188 E(VDW )=1256.172 E(ELEC)=-24609.887 | | E(HARM)=0.000 E(CDIH)=14.680 E(NCS )=0.000 E(NOE )=64.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13188.433 E(kin)=4102.596 temperature=225.520 | | Etotal =-17291.030 grad(E)=23.398 E(BOND)=1666.476 E(ANGL)=1151.982 | | E(DIHE)=2893.029 E(IMPR)=228.912 E(VDW )=1273.141 E(ELEC)=-24582.988 | | E(HARM)=0.000 E(CDIH)=13.531 E(NCS )=0.000 E(NOE )=64.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.851 E(kin)=18.505 temperature=1.017 | | Etotal =33.615 grad(E)=0.153 E(BOND)=25.548 E(ANGL)=23.216 | | E(DIHE)=8.279 E(IMPR)=6.443 E(VDW )=25.118 E(ELEC)=41.002 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=3.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13028.122 E(kin)=4121.485 temperature=226.558 | | Etotal =-17149.607 grad(E)=23.617 E(BOND)=1677.215 E(ANGL)=1172.317 | | E(DIHE)=2897.323 E(IMPR)=244.574 E(VDW )=1199.740 E(ELEC)=-24418.387 | | E(HARM)=0.000 E(CDIH)=12.559 E(NCS )=0.000 E(NOE )=65.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.408 E(kin)=32.870 temperature=1.807 | | Etotal =152.782 grad(E)=0.286 E(BOND)=30.028 E(ANGL)=31.962 | | E(DIHE)=9.812 E(IMPR)=16.109 E(VDW )=60.864 E(ELEC)=141.423 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=4.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13278.156 E(kin)=4119.415 temperature=226.444 | | Etotal =-17397.571 grad(E)=23.092 E(BOND)=1633.375 E(ANGL)=1154.697 | | E(DIHE)=2873.048 E(IMPR)=247.722 E(VDW )=1241.971 E(ELEC)=-24620.561 | | E(HARM)=0.000 E(CDIH)=13.382 E(NCS )=0.000 E(NOE )=58.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13263.906 E(kin)=4098.821 temperature=225.312 | | Etotal =-17362.727 grad(E)=23.302 E(BOND)=1649.173 E(ANGL)=1150.744 | | E(DIHE)=2877.812 E(IMPR)=234.697 E(VDW )=1265.281 E(ELEC)=-24622.238 | | E(HARM)=0.000 E(CDIH)=13.835 E(NCS )=0.000 E(NOE )=67.969 | | 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)=13.713 E(kin)=19.793 temperature=1.088 | | Etotal =21.537 grad(E)=0.165 E(BOND)=23.873 E(ANGL)=21.332 | | E(DIHE)=8.614 E(IMPR)=6.591 E(VDW )=14.174 E(ELEC)=23.559 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=3.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13087.068 E(kin)=4115.819 temperature=226.247 | | Etotal =-17202.887 grad(E)=23.538 E(BOND)=1670.205 E(ANGL)=1166.924 | | E(DIHE)=2892.445 E(IMPR)=242.105 E(VDW )=1216.125 E(ELEC)=-24469.350 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=65.781 | | 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 200 steps ----------------------- | E(kin)+E(total)=183.158 E(kin)=31.695 temperature=1.742 | | Etotal =161.676 grad(E)=0.294 E(BOND)=31.083 E(ANGL)=31.100 | | E(DIHE)=12.733 E(IMPR)=14.959 E(VDW )=60.283 E(ELEC)=151.429 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=4.500 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.00432 -0.00454 -0.02422 ang. mom. [amu A/ps] : 104826.58298 126352.31397 -14664.48881 kin. ener. [Kcal/mol] : 0.22828 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-13762.863 E(kin)=3594.808 temperature=197.607 | | Etotal =-17357.671 grad(E)=23.257 E(BOND)=1611.770 E(ANGL)=1195.940 | | E(DIHE)=2873.048 E(IMPR)=267.984 E(VDW )=1241.971 E(ELEC)=-24620.561 | | E(HARM)=0.000 E(CDIH)=13.382 E(NCS )=0.000 E(NOE )=58.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14169.111 E(kin)=3617.206 temperature=198.838 | | Etotal =-17786.317 grad(E)=22.696 E(BOND)=1635.332 E(ANGL)=1043.803 | | E(DIHE)=2887.137 E(IMPR)=221.253 E(VDW )=1253.760 E(ELEC)=-24907.090 | | E(HARM)=0.000 E(CDIH)=16.117 E(NCS )=0.000 E(NOE )=63.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13995.117 E(kin)=3688.907 temperature=202.779 | | Etotal =-17684.024 grad(E)=22.616 E(BOND)=1587.292 E(ANGL)=1098.917 | | E(DIHE)=2874.458 E(IMPR)=225.816 E(VDW )=1206.430 E(ELEC)=-24756.580 | | E(HARM)=0.000 E(CDIH)=13.489 E(NCS )=0.000 E(NOE )=66.154 | | 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)=130.949 E(kin)=31.803 temperature=1.748 | | Etotal =119.044 grad(E)=0.238 E(BOND)=32.956 E(ANGL)=26.463 | | E(DIHE)=7.141 E(IMPR)=7.969 E(VDW )=18.286 E(ELEC)=90.562 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=6.156 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14236.152 E(kin)=3654.825 temperature=200.906 | | Etotal =-17890.977 grad(E)=22.229 E(BOND)=1608.541 E(ANGL)=1034.846 | | E(DIHE)=2893.073 E(IMPR)=224.008 E(VDW )=1432.693 E(ELEC)=-25165.762 | | E(HARM)=0.000 E(CDIH)=16.838 E(NCS )=0.000 E(NOE )=64.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14217.275 E(kin)=3646.320 temperature=200.438 | | Etotal =-17863.595 grad(E)=22.262 E(BOND)=1567.065 E(ANGL)=1041.597 | | E(DIHE)=2887.981 E(IMPR)=221.862 E(VDW )=1372.953 E(ELEC)=-25037.624 | | E(HARM)=0.000 E(CDIH)=12.945 E(NCS )=0.000 E(NOE )=69.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.677 E(kin)=25.875 temperature=1.422 | | Etotal =26.880 grad(E)=0.168 E(BOND)=29.417 E(ANGL)=15.705 | | E(DIHE)=6.926 E(IMPR)=9.475 E(VDW )=67.496 E(ELEC)=70.778 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14106.196 E(kin)=3667.614 temperature=201.609 | | Etotal =-17773.809 grad(E)=22.439 E(BOND)=1577.179 E(ANGL)=1070.257 | | E(DIHE)=2881.220 E(IMPR)=223.839 E(VDW )=1289.692 E(ELEC)=-24897.102 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=67.891 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.279 E(kin)=35.971 temperature=1.977 | | Etotal =124.533 grad(E)=0.271 E(BOND)=32.834 E(ANGL)=35.984 | | E(DIHE)=9.757 E(IMPR)=8.975 E(VDW )=96.838 E(ELEC)=162.333 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=5.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14404.285 E(kin)=3629.824 temperature=199.531 | | Etotal =-18034.109 grad(E)=22.155 E(BOND)=1601.157 E(ANGL)=1013.036 | | E(DIHE)=2894.860 E(IMPR)=213.526 E(VDW )=1419.981 E(ELEC)=-25246.031 | | E(HARM)=0.000 E(CDIH)=8.992 E(NCS )=0.000 E(NOE )=60.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14332.147 E(kin)=3659.415 temperature=201.158 | | Etotal =-17991.562 grad(E)=22.064 E(BOND)=1567.454 E(ANGL)=1032.776 | | E(DIHE)=2890.425 E(IMPR)=219.708 E(VDW )=1412.882 E(ELEC)=-25189.900 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=62.865 | | 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)=54.577 E(kin)=22.377 temperature=1.230 | | Etotal =53.555 grad(E)=0.187 E(BOND)=37.670 E(ANGL)=17.905 | | E(DIHE)=4.440 E(IMPR)=9.283 E(VDW )=19.338 E(ELEC)=26.024 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=2.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14181.513 E(kin)=3664.881 temperature=201.459 | | Etotal =-17846.394 grad(E)=22.314 E(BOND)=1573.937 E(ANGL)=1057.763 | | E(DIHE)=2884.288 E(IMPR)=222.462 E(VDW )=1330.755 E(ELEC)=-24994.701 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=66.215 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.508 E(kin)=32.318 temperature=1.776 | | Etotal =147.756 grad(E)=0.303 E(BOND)=34.824 E(ANGL)=35.809 | | E(DIHE)=9.427 E(IMPR)=9.285 E(VDW )=98.736 E(ELEC)=191.950 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=5.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14353.029 E(kin)=3675.272 temperature=202.030 | | Etotal =-18028.301 grad(E)=21.976 E(BOND)=1560.940 E(ANGL)=1022.951 | | E(DIHE)=2863.585 E(IMPR)=215.190 E(VDW )=1420.384 E(ELEC)=-25187.599 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=64.561 | | 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)=-14368.552 E(kin)=3632.742 temperature=199.692 | | Etotal =-18001.294 grad(E)=21.985 E(BOND)=1552.181 E(ANGL)=1030.967 | | E(DIHE)=2880.275 E(IMPR)=218.028 E(VDW )=1386.763 E(ELEC)=-25147.141 | | E(HARM)=0.000 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=65.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.057 E(kin)=21.035 temperature=1.156 | | Etotal =25.342 grad(E)=0.111 E(BOND)=31.601 E(ANGL)=19.819 | | E(DIHE)=7.421 E(IMPR)=8.030 E(VDW )=31.263 E(ELEC)=49.053 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=4.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14228.273 E(kin)=3656.846 temperature=201.017 | | Etotal =-17885.119 grad(E)=22.232 E(BOND)=1568.498 E(ANGL)=1051.064 | | E(DIHE)=2883.285 E(IMPR)=221.353 E(VDW )=1344.757 E(ELEC)=-25032.811 | | E(HARM)=0.000 E(CDIH)=12.719 E(NCS )=0.000 E(NOE )=66.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.750 E(kin)=32.979 temperature=1.813 | | Etotal =145.029 grad(E)=0.304 E(BOND)=35.326 E(ANGL)=34.562 | | E(DIHE)=9.135 E(IMPR)=9.191 E(VDW )=90.245 E(ELEC)=180.533 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=5.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.00089 0.01872 -0.00192 ang. mom. [amu A/ps] :-124786.00349-189216.21121 63607.27558 kin. ener. [Kcal/mol] : 0.12943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-14775.843 E(kin)=3227.364 temperature=177.408 | | Etotal =-18003.206 grad(E)=22.041 E(BOND)=1539.583 E(ANGL)=1059.973 | | E(DIHE)=2863.585 E(IMPR)=224.621 E(VDW )=1420.384 E(ELEC)=-25187.599 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=64.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15312.036 E(kin)=3216.381 temperature=176.804 | | Etotal =-18528.417 grad(E)=20.841 E(BOND)=1495.294 E(ANGL)=939.496 | | E(DIHE)=2876.669 E(IMPR)=189.203 E(VDW )=1404.816 E(ELEC)=-25508.896 | | E(HARM)=0.000 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=66.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15069.249 E(kin)=3248.900 temperature=178.592 | | Etotal =-18318.149 grad(E)=21.325 E(BOND)=1480.301 E(ANGL)=983.953 | | E(DIHE)=2878.165 E(IMPR)=210.172 E(VDW )=1384.536 E(ELEC)=-25331.779 | | E(HARM)=0.000 E(CDIH)=12.794 E(NCS )=0.000 E(NOE )=63.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.871 E(kin)=24.520 temperature=1.348 | | Etotal =152.308 grad(E)=0.321 E(BOND)=36.102 E(ANGL)=31.115 | | E(DIHE)=5.242 E(IMPR)=8.431 E(VDW )=28.934 E(ELEC)=126.289 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15407.918 E(kin)=3179.885 temperature=174.798 | | Etotal =-18587.804 grad(E)=20.728 E(BOND)=1484.518 E(ANGL)=962.317 | | E(DIHE)=2866.802 E(IMPR)=201.914 E(VDW )=1517.414 E(ELEC)=-25699.888 | | E(HARM)=0.000 E(CDIH)=14.034 E(NCS )=0.000 E(NOE )=65.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15366.920 E(kin)=3193.946 temperature=175.571 | | Etotal =-18560.866 grad(E)=20.868 E(BOND)=1464.978 E(ANGL)=945.328 | | E(DIHE)=2875.938 E(IMPR)=195.473 E(VDW )=1473.586 E(ELEC)=-25591.146 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=63.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.434 E(kin)=19.052 temperature=1.047 | | Etotal =28.012 grad(E)=0.166 E(BOND)=36.361 E(ANGL)=18.551 | | E(DIHE)=7.254 E(IMPR)=4.894 E(VDW )=53.349 E(ELEC)=82.117 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=3.398 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15218.085 E(kin)=3221.423 temperature=177.082 | | Etotal =-18439.507 grad(E)=21.097 E(BOND)=1472.639 E(ANGL)=964.641 | | E(DIHE)=2877.051 E(IMPR)=202.822 E(VDW )=1429.061 E(ELEC)=-25461.462 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=63.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.551 E(kin)=35.172 temperature=1.933 | | Etotal =163.459 grad(E)=0.343 E(BOND)=37.033 E(ANGL)=32.080 | | E(DIHE)=6.426 E(IMPR)=10.076 E(VDW )=61.839 E(ELEC)=167.821 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=2.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15426.012 E(kin)=3178.697 temperature=174.733 | | Etotal =-18604.709 grad(E)=20.750 E(BOND)=1459.185 E(ANGL)=950.737 | | E(DIHE)=2860.291 E(IMPR)=200.337 E(VDW )=1533.650 E(ELEC)=-25689.678 | | E(HARM)=0.000 E(CDIH)=10.993 E(NCS )=0.000 E(NOE )=69.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15422.099 E(kin)=3186.050 temperature=175.137 | | Etotal =-18608.149 grad(E)=20.782 E(BOND)=1457.530 E(ANGL)=937.501 | | E(DIHE)=2863.598 E(IMPR)=196.464 E(VDW )=1519.006 E(ELEC)=-25661.071 | | E(HARM)=0.000 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=66.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.071 E(kin)=17.597 temperature=0.967 | | Etotal =17.301 grad(E)=0.146 E(BOND)=28.436 E(ANGL)=17.400 | | E(DIHE)=5.518 E(IMPR)=5.079 E(VDW )=9.430 E(ELEC)=30.351 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=3.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15286.089 E(kin)=3209.632 temperature=176.433 | | Etotal =-18495.721 grad(E)=20.992 E(BOND)=1467.603 E(ANGL)=955.594 | | E(DIHE)=2872.567 E(IMPR)=200.703 E(VDW )=1459.042 E(ELEC)=-25527.999 | | E(HARM)=0.000 E(CDIH)=11.994 E(NCS )=0.000 E(NOE )=64.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.582 E(kin)=34.727 temperature=1.909 | | Etotal =155.668 grad(E)=0.328 E(BOND)=35.136 E(ANGL)=30.833 | | E(DIHE)=8.826 E(IMPR)=9.234 E(VDW )=66.158 E(ELEC)=167.144 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=3.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15415.693 E(kin)=3165.443 temperature=174.004 | | Etotal =-18581.136 grad(E)=20.894 E(BOND)=1438.675 E(ANGL)=961.455 | | E(DIHE)=2867.342 E(IMPR)=203.514 E(VDW )=1461.269 E(ELEC)=-25588.039 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=63.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15434.138 E(kin)=3182.088 temperature=174.919 | | Etotal =-18616.226 grad(E)=20.753 E(BOND)=1467.372 E(ANGL)=940.583 | | E(DIHE)=2864.508 E(IMPR)=193.686 E(VDW )=1507.978 E(ELEC)=-25663.996 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=63.037 | | 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)=7.315 E(kin)=17.530 temperature=0.964 | | Etotal =18.935 grad(E)=0.116 E(BOND)=29.221 E(ANGL)=12.096 | | E(DIHE)=3.291 E(IMPR)=6.158 E(VDW )=35.527 E(ELEC)=52.274 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=2.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15323.102 E(kin)=3202.746 temperature=176.055 | | Etotal =-18525.848 grad(E)=20.932 E(BOND)=1467.545 E(ANGL)=951.841 | | E(DIHE)=2870.552 E(IMPR)=198.949 E(VDW )=1471.276 E(ELEC)=-25561.998 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=64.340 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.859 E(kin)=33.520 temperature=1.843 | | Etotal =144.868 grad(E)=0.308 E(BOND)=33.755 E(ANGL)=28.139 | | E(DIHE)=8.562 E(IMPR)=9.092 E(VDW )=63.617 E(ELEC)=158.442 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=3.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.03541 0.00527 -0.01006 ang. mom. [amu A/ps] : -96033.00475 -21402.38687 299316.94358 kin. ener. [Kcal/mol] : 0.50425 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-15814.320 E(kin)=2734.263 temperature=150.302 | | Etotal =-18548.583 grad(E)=21.041 E(BOND)=1427.235 E(ANGL)=997.082 | | E(DIHE)=2867.342 E(IMPR)=211.879 E(VDW )=1461.269 E(ELEC)=-25588.039 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=63.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16363.026 E(kin)=2771.563 temperature=152.353 | | Etotal =-19134.590 grad(E)=19.430 E(BOND)=1355.111 E(ANGL)=873.678 | | E(DIHE)=2865.581 E(IMPR)=171.103 E(VDW )=1477.423 E(ELEC)=-25952.458 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=66.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16136.867 E(kin)=2795.990 temperature=153.696 | | Etotal =-18932.857 grad(E)=19.873 E(BOND)=1388.330 E(ANGL)=887.404 | | E(DIHE)=2863.947 E(IMPR)=187.379 E(VDW )=1453.770 E(ELEC)=-25793.117 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=68.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.448 E(kin)=30.233 temperature=1.662 | | Etotal =147.214 grad(E)=0.310 E(BOND)=28.529 E(ANGL)=26.624 | | E(DIHE)=5.845 E(IMPR)=8.424 E(VDW )=23.960 E(ELEC)=113.494 | | E(HARM)=0.000 E(CDIH)=2.119 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 784488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16498.041 E(kin)=2716.816 temperature=149.343 | | Etotal =-19214.856 grad(E)=19.384 E(BOND)=1393.034 E(ANGL)=847.094 | | E(DIHE)=2860.939 E(IMPR)=195.265 E(VDW )=1593.074 E(ELEC)=-26176.623 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=59.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16443.057 E(kin)=2744.054 temperature=150.841 | | Etotal =-19187.111 grad(E)=19.359 E(BOND)=1352.570 E(ANGL)=853.878 | | E(DIHE)=2863.912 E(IMPR)=183.880 E(VDW )=1537.105 E(ELEC)=-26053.499 | | E(HARM)=0.000 E(CDIH)=12.285 E(NCS )=0.000 E(NOE )=62.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.279 E(kin)=20.996 temperature=1.154 | | Etotal =38.220 grad(E)=0.122 E(BOND)=23.977 E(ANGL)=12.844 | | E(DIHE)=5.229 E(IMPR)=8.142 E(VDW )=37.606 E(ELEC)=66.403 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=3.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16289.962 E(kin)=2770.022 temperature=152.268 | | Etotal =-19059.984 grad(E)=19.616 E(BOND)=1370.450 E(ANGL)=870.641 | | E(DIHE)=2863.929 E(IMPR)=185.630 E(VDW )=1495.437 E(ELEC)=-25923.308 | | E(HARM)=0.000 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=65.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.995 E(kin)=36.767 temperature=2.021 | | Etotal =166.516 grad(E)=0.348 E(BOND)=31.845 E(ANGL)=26.793 | | E(DIHE)=5.546 E(IMPR)=8.467 E(VDW )=52.252 E(ELEC)=159.984 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16481.776 E(kin)=2750.283 temperature=151.183 | | Etotal =-19232.059 grad(E)=19.375 E(BOND)=1376.009 E(ANGL)=828.080 | | E(DIHE)=2881.353 E(IMPR)=182.351 E(VDW )=1619.567 E(ELEC)=-26192.383 | | E(HARM)=0.000 E(CDIH)=10.963 E(NCS )=0.000 E(NOE )=62.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16471.802 E(kin)=2727.721 temperature=149.943 | | Etotal =-19199.523 grad(E)=19.306 E(BOND)=1351.512 E(ANGL)=850.103 | | E(DIHE)=2874.643 E(IMPR)=179.621 E(VDW )=1610.041 E(ELEC)=-26138.105 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=62.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.156 E(kin)=16.413 temperature=0.902 | | Etotal =20.513 grad(E)=0.100 E(BOND)=24.294 E(ANGL)=12.748 | | E(DIHE)=7.334 E(IMPR)=6.789 E(VDW )=11.726 E(ELEC)=18.944 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16350.575 E(kin)=2755.922 temperature=151.493 | | Etotal =-19106.497 grad(E)=19.513 E(BOND)=1364.137 E(ANGL)=863.795 | | E(DIHE)=2867.501 E(IMPR)=183.627 E(VDW )=1533.639 E(ELEC)=-25994.907 | | E(HARM)=0.000 E(CDIH)=11.149 E(NCS )=0.000 E(NOE )=64.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.063 E(kin)=37.264 temperature=2.048 | | Etotal =151.500 grad(E)=0.325 E(BOND)=30.863 E(ANGL)=25.030 | | E(DIHE)=7.997 E(IMPR)=8.437 E(VDW )=69.171 E(ELEC)=165.637 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16472.198 E(kin)=2704.171 temperature=148.648 | | Etotal =-19176.369 grad(E)=19.476 E(BOND)=1365.106 E(ANGL)=861.646 | | E(DIHE)=2864.268 E(IMPR)=184.862 E(VDW )=1626.662 E(ELEC)=-26156.182 | | E(HARM)=0.000 E(CDIH)=10.792 E(NCS )=0.000 E(NOE )=66.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16490.731 E(kin)=2726.449 temperature=149.873 | | Etotal =-19217.179 grad(E)=19.244 E(BOND)=1348.064 E(ANGL)=852.480 | | E(DIHE)=2877.408 E(IMPR)=176.537 E(VDW )=1606.750 E(ELEC)=-26152.822 | | E(HARM)=0.000 E(CDIH)=10.463 E(NCS )=0.000 E(NOE )=63.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.669 E(kin)=16.072 temperature=0.883 | | Etotal =17.982 grad(E)=0.122 E(BOND)=18.223 E(ANGL)=13.708 | | E(DIHE)=7.317 E(IMPR)=5.564 E(VDW )=21.885 E(ELEC)=21.658 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=3.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16385.614 E(kin)=2748.554 temperature=151.088 | | Etotal =-19134.167 grad(E)=19.446 E(BOND)=1360.119 E(ANGL)=860.966 | | E(DIHE)=2869.978 E(IMPR)=181.854 E(VDW )=1551.916 E(ELEC)=-26034.386 | | E(HARM)=0.000 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=64.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.183 E(kin)=35.622 temperature=1.958 | | Etotal =139.971 grad(E)=0.311 E(BOND)=29.083 E(ANGL)=23.256 | | E(DIHE)=8.930 E(IMPR)=8.399 E(VDW )=68.633 E(ELEC)=159.279 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=4.336 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.00980 -0.00117 0.01580 ang. mom. [amu A/ps] : -29135.60668 -12989.77673 21945.10939 kin. ener. [Kcal/mol] : 0.12660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-16873.369 E(kin)=2264.136 temperature=124.460 | | Etotal =-19137.505 grad(E)=19.669 E(BOND)=1365.106 E(ANGL)=894.142 | | E(DIHE)=2864.268 E(IMPR)=191.230 E(VDW )=1626.662 E(ELEC)=-26156.182 | | E(HARM)=0.000 E(CDIH)=10.792 E(NCS )=0.000 E(NOE )=66.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17405.937 E(kin)=2279.020 temperature=125.278 | | Etotal =-19684.958 grad(E)=18.161 E(BOND)=1261.066 E(ANGL)=758.301 | | E(DIHE)=2870.148 E(IMPR)=154.111 E(VDW )=1703.381 E(ELEC)=-26507.894 | | E(HARM)=0.000 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=66.046 | | 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)=-17210.133 E(kin)=2338.973 temperature=128.573 | | Etotal =-19549.106 grad(E)=18.438 E(BOND)=1272.191 E(ANGL)=792.151 | | E(DIHE)=2868.733 E(IMPR)=167.537 E(VDW )=1631.569 E(ELEC)=-26354.120 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=63.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.043 E(kin)=39.285 temperature=2.160 | | Etotal =142.030 grad(E)=0.398 E(BOND)=29.743 E(ANGL)=32.250 | | E(DIHE)=4.864 E(IMPR)=11.278 E(VDW )=33.781 E(ELEC)=102.846 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=3.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17497.580 E(kin)=2271.606 temperature=124.870 | | Etotal =-19769.187 grad(E)=17.874 E(BOND)=1300.337 E(ANGL)=744.441 | | E(DIHE)=2861.213 E(IMPR)=167.515 E(VDW )=1720.173 E(ELEC)=-26630.914 | | E(HARM)=0.000 E(CDIH)=10.354 E(NCS )=0.000 E(NOE )=57.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17434.905 E(kin)=2284.852 temperature=125.598 | | Etotal =-19719.757 grad(E)=18.004 E(BOND)=1251.181 E(ANGL)=756.604 | | E(DIHE)=2873.547 E(IMPR)=162.888 E(VDW )=1697.593 E(ELEC)=-26532.704 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=61.420 | | 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)=25.425 E(kin)=18.990 temperature=1.044 | | Etotal =36.684 grad(E)=0.229 E(BOND)=27.446 E(ANGL)=13.151 | | E(DIHE)=5.772 E(IMPR)=5.640 E(VDW )=13.573 E(ELEC)=44.856 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17322.519 E(kin)=2311.913 temperature=127.086 | | Etotal =-19634.431 grad(E)=18.221 E(BOND)=1261.686 E(ANGL)=774.378 | | E(DIHE)=2871.140 E(IMPR)=165.213 E(VDW )=1664.581 E(ELEC)=-26443.412 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=62.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.563 E(kin)=41.040 temperature=2.256 | | Etotal =134.311 grad(E)=0.391 E(BOND)=30.485 E(ANGL)=30.371 | | E(DIHE)=5.855 E(IMPR)=9.214 E(VDW )=41.863 E(ELEC)=119.448 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17492.277 E(kin)=2286.328 temperature=125.679 | | Etotal =-19778.604 grad(E)=17.865 E(BOND)=1280.936 E(ANGL)=745.540 | | E(DIHE)=2869.820 E(IMPR)=160.069 E(VDW )=1707.010 E(ELEC)=-26611.989 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=62.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17494.411 E(kin)=2273.804 temperature=124.991 | | Etotal =-19768.215 grad(E)=17.894 E(BOND)=1250.857 E(ANGL)=748.846 | | E(DIHE)=2867.872 E(IMPR)=160.218 E(VDW )=1721.422 E(ELEC)=-26590.312 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=62.726 | | 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)=12.891 E(kin)=20.391 temperature=1.121 | | Etotal =22.921 grad(E)=0.165 E(BOND)=29.048 E(ANGL)=8.504 | | E(DIHE)=4.322 E(IMPR)=5.162 E(VDW )=15.078 E(ELEC)=26.984 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=2.773 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17379.816 E(kin)=2299.210 temperature=126.388 | | Etotal =-19679.026 grad(E)=18.112 E(BOND)=1258.076 E(ANGL)=765.867 | | E(DIHE)=2870.051 E(IMPR)=163.548 E(VDW )=1683.528 E(ELEC)=-26492.379 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=62.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.783 E(kin)=39.802 temperature=2.188 | | Etotal =127.196 grad(E)=0.367 E(BOND)=30.444 E(ANGL)=27.998 | | E(DIHE)=5.608 E(IMPR)=8.428 E(VDW )=44.295 E(ELEC)=120.623 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17459.226 E(kin)=2278.187 temperature=125.232 | | Etotal =-19737.413 grad(E)=18.041 E(BOND)=1274.023 E(ANGL)=759.927 | | E(DIHE)=2868.152 E(IMPR)=159.486 E(VDW )=1645.534 E(ELEC)=-26520.251 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=63.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17479.040 E(kin)=2269.680 temperature=124.764 | | Etotal =-19748.720 grad(E)=17.919 E(BOND)=1254.355 E(ANGL)=751.870 | | E(DIHE)=2868.699 E(IMPR)=163.787 E(VDW )=1673.494 E(ELEC)=-26533.536 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=62.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.368 E(kin)=15.198 temperature=0.835 | | Etotal =20.989 grad(E)=0.115 E(BOND)=27.022 E(ANGL)=12.212 | | E(DIHE)=3.661 E(IMPR)=4.394 E(VDW )=13.411 E(ELEC)=23.865 | | E(HARM)=0.000 E(CDIH)=1.924 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 200 steps ----------------------------- | E(kin)+E(total)=-17404.622 E(kin)=2291.827 temperature=125.982 | | Etotal =-19696.449 grad(E)=18.064 E(BOND)=1257.146 E(ANGL)=762.368 | | E(DIHE)=2869.713 E(IMPR)=163.608 E(VDW )=1681.019 E(ELEC)=-26502.668 | | E(HARM)=0.000 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=62.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.446 E(kin)=37.542 temperature=2.064 | | Etotal =114.695 grad(E)=0.334 E(BOND)=29.670 E(ANGL)=25.728 | | E(DIHE)=5.223 E(IMPR)=7.623 E(VDW )=39.184 E(ELEC)=106.642 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=2.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.00564 0.00601 -0.00839 ang. mom. [amu A/ps] : 12601.71927 113477.98208-169263.17931 kin. ener. [Kcal/mol] : 0.05042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-17872.114 E(kin)=1839.587 temperature=101.122 | | Etotal =-19711.701 grad(E)=18.163 E(BOND)=1274.023 E(ANGL)=785.639 | | E(DIHE)=2868.152 E(IMPR)=159.486 E(VDW )=1645.534 E(ELEC)=-26520.251 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=63.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18395.908 E(kin)=1853.620 temperature=101.893 | | Etotal =-20249.528 grad(E)=16.327 E(BOND)=1178.738 E(ANGL)=663.200 | | E(DIHE)=2857.004 E(IMPR)=144.092 E(VDW )=1779.548 E(ELEC)=-26948.919 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=65.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18212.094 E(kin)=1883.017 temperature=103.509 | | Etotal =-20095.111 grad(E)=16.545 E(BOND)=1175.727 E(ANGL)=682.831 | | E(DIHE)=2862.301 E(IMPR)=146.646 E(VDW )=1679.940 E(ELEC)=-26714.562 | | E(HARM)=0.000 E(CDIH)=10.009 E(NCS )=0.000 E(NOE )=61.998 | | 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)=157.253 E(kin)=38.512 temperature=2.117 | | Etotal =126.876 grad(E)=0.401 E(BOND)=30.468 E(ANGL)=23.288 | | E(DIHE)=5.715 E(IMPR)=4.725 E(VDW )=46.317 E(ELEC)=120.573 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=2.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18490.494 E(kin)=1826.763 temperature=100.417 | | Etotal =-20317.257 grad(E)=16.091 E(BOND)=1184.053 E(ANGL)=647.280 | | E(DIHE)=2856.113 E(IMPR)=135.767 E(VDW )=1779.430 E(ELEC)=-26992.033 | | E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=61.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18444.692 E(kin)=1829.911 temperature=100.590 | | Etotal =-20274.603 grad(E)=16.055 E(BOND)=1150.742 E(ANGL)=662.674 | | E(DIHE)=2852.156 E(IMPR)=140.047 E(VDW )=1771.340 E(ELEC)=-26926.199 | | E(HARM)=0.000 E(CDIH)=10.224 E(NCS )=0.000 E(NOE )=64.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.700 E(kin)=16.093 temperature=0.885 | | Etotal =29.723 grad(E)=0.129 E(BOND)=23.827 E(ANGL)=9.449 | | E(DIHE)=4.067 E(IMPR)=4.660 E(VDW )=11.383 E(ELEC)=25.460 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18328.393 E(kin)=1856.464 temperature=102.050 | | Etotal =-20184.857 grad(E)=16.300 E(BOND)=1163.235 E(ANGL)=672.753 | | E(DIHE)=2857.228 E(IMPR)=143.347 E(VDW )=1725.640 E(ELEC)=-26820.381 | | E(HARM)=0.000 E(CDIH)=10.116 E(NCS )=0.000 E(NOE )=63.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.848 E(kin)=39.701 temperature=2.182 | | Etotal =128.627 grad(E)=0.385 E(BOND)=30.068 E(ANGL)=20.430 | | E(DIHE)=7.095 E(IMPR)=5.736 E(VDW )=56.797 E(ELEC)=137.079 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=3.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18469.167 E(kin)=1826.713 temperature=100.414 | | Etotal =-20295.881 grad(E)=16.042 E(BOND)=1143.417 E(ANGL)=644.781 | | E(DIHE)=2862.951 E(IMPR)=130.849 E(VDW )=1721.492 E(ELEC)=-26874.943 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=65.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18483.924 E(kin)=1816.765 temperature=99.868 | | Etotal =-20300.688 grad(E)=15.963 E(BOND)=1143.564 E(ANGL)=653.351 | | E(DIHE)=2862.363 E(IMPR)=136.345 E(VDW )=1772.096 E(ELEC)=-26937.429 | | E(HARM)=0.000 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=60.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.052 E(kin)=14.904 temperature=0.819 | | Etotal =21.119 grad(E)=0.143 E(BOND)=21.698 E(ANGL)=11.389 | | E(DIHE)=3.267 E(IMPR)=4.844 E(VDW )=23.285 E(ELEC)=37.477 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=2.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18380.236 E(kin)=1843.231 temperature=101.322 | | Etotal =-20223.467 grad(E)=16.187 E(BOND)=1156.678 E(ANGL)=666.285 | | E(DIHE)=2858.940 E(IMPR)=141.013 E(VDW )=1741.125 E(ELEC)=-26859.397 | | E(HARM)=0.000 E(CDIH)=9.438 E(NCS )=0.000 E(NOE )=62.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.409 E(kin)=38.406 temperature=2.111 | | Etotal =118.996 grad(E)=0.362 E(BOND)=29.080 E(ANGL)=20.128 | | E(DIHE)=6.555 E(IMPR)=6.376 E(VDW )=53.018 E(ELEC)=126.648 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=3.344 | | 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 796701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18456.138 E(kin)=1820.228 temperature=100.058 | | Etotal =-20276.366 grad(E)=16.052 E(BOND)=1161.373 E(ANGL)=655.653 | | E(DIHE)=2866.063 E(IMPR)=157.830 E(VDW )=1719.911 E(ELEC)=-26912.689 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=63.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18465.931 E(kin)=1817.312 temperature=99.898 | | Etotal =-20283.243 grad(E)=16.002 E(BOND)=1141.771 E(ANGL)=667.852 | | E(DIHE)=2868.202 E(IMPR)=143.094 E(VDW )=1699.537 E(ELEC)=-26873.790 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=61.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.117 E(kin)=14.187 temperature=0.780 | | Etotal =14.855 grad(E)=0.207 E(BOND)=24.810 E(ANGL)=13.644 | | E(DIHE)=3.896 E(IMPR)=5.878 E(VDW )=11.575 E(ELEC)=25.461 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=4.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18401.660 E(kin)=1836.751 temperature=100.966 | | Etotal =-20238.411 grad(E)=16.141 E(BOND)=1152.951 E(ANGL)=666.677 | | E(DIHE)=2861.255 E(IMPR)=141.533 E(VDW )=1730.728 E(ELEC)=-26862.995 | | E(HARM)=0.000 E(CDIH)=9.180 E(NCS )=0.000 E(NOE )=62.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.289 E(kin)=35.813 temperature=1.969 | | Etotal =106.514 grad(E)=0.340 E(BOND)=28.806 E(ANGL)=18.731 | | E(DIHE)=7.219 E(IMPR)=6.320 E(VDW )=49.659 E(ELEC)=110.593 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : 0.01157 -0.00443 -0.00381 ang. mom. [amu A/ps] : 95921.26382 168623.83847-122070.13806 kin. ener. [Kcal/mol] : 0.06132 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-18931.124 E(kin)=1345.241 temperature=73.948 | | Etotal =-20276.366 grad(E)=16.052 E(BOND)=1161.373 E(ANGL)=655.653 | | E(DIHE)=2866.063 E(IMPR)=157.830 E(VDW )=1719.911 E(ELEC)=-26912.689 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=63.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19400.400 E(kin)=1379.595 temperature=75.836 | | Etotal =-20779.995 grad(E)=14.054 E(BOND)=1071.489 E(ANGL)=560.131 | | E(DIHE)=2865.285 E(IMPR)=115.775 E(VDW )=1772.124 E(ELEC)=-27233.617 | | E(HARM)=0.000 E(CDIH)=8.750 E(NCS )=0.000 E(NOE )=60.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19234.472 E(kin)=1421.947 temperature=78.164 | | Etotal =-20656.419 grad(E)=14.354 E(BOND)=1054.617 E(ANGL)=578.026 | | E(DIHE)=2868.939 E(IMPR)=122.104 E(VDW )=1708.459 E(ELEC)=-27055.823 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=60.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.088 E(kin)=37.071 temperature=2.038 | | Etotal =118.894 grad(E)=0.438 E(BOND)=29.443 E(ANGL)=21.951 | | E(DIHE)=3.796 E(IMPR)=7.184 E(VDW )=30.264 E(ELEC)=99.850 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19480.762 E(kin)=1365.156 temperature=75.043 | | Etotal =-20845.918 grad(E)=13.705 E(BOND)=1084.868 E(ANGL)=551.575 | | E(DIHE)=2847.797 E(IMPR)=114.368 E(VDW )=1887.866 E(ELEC)=-27400.007 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=59.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19453.263 E(kin)=1373.485 temperature=75.500 | | Etotal =-20826.747 grad(E)=13.836 E(BOND)=1038.384 E(ANGL)=556.689 | | E(DIHE)=2858.221 E(IMPR)=115.679 E(VDW )=1839.276 E(ELEC)=-27301.788 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=58.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.594 E(kin)=15.925 temperature=0.875 | | Etotal =20.979 grad(E)=0.202 E(BOND)=24.556 E(ANGL)=11.552 | | E(DIHE)=3.603 E(IMPR)=2.618 E(VDW )=31.362 E(ELEC)=50.267 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19343.867 E(kin)=1397.716 temperature=76.832 | | Etotal =-20741.583 grad(E)=14.095 E(BOND)=1046.500 E(ANGL)=567.357 | | E(DIHE)=2863.580 E(IMPR)=118.891 E(VDW )=1773.868 E(ELEC)=-27178.805 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=59.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.163 E(kin)=37.431 temperature=2.058 | | Etotal =120.586 grad(E)=0.428 E(BOND)=28.299 E(ANGL)=20.530 | | E(DIHE)=6.512 E(IMPR)=6.289 E(VDW )=72.305 E(ELEC)=146.195 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=2.702 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19515.088 E(kin)=1373.822 temperature=75.519 | | Etotal =-20888.910 grad(E)=13.623 E(BOND)=1054.638 E(ANGL)=534.555 | | E(DIHE)=2853.747 E(IMPR)=110.275 E(VDW )=1814.353 E(ELEC)=-27329.968 | | E(HARM)=0.000 E(CDIH)=8.967 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)=-19498.351 E(kin)=1368.986 temperature=75.253 | | Etotal =-20867.337 grad(E)=13.733 E(BOND)=1036.371 E(ANGL)=551.249 | | E(DIHE)=2850.125 E(IMPR)=113.075 E(VDW )=1848.004 E(ELEC)=-27335.167 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=60.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.717 E(kin)=9.969 temperature=0.548 | | Etotal =13.232 grad(E)=0.116 E(BOND)=24.074 E(ANGL)=9.182 | | E(DIHE)=3.293 E(IMPR)=4.027 E(VDW )=26.441 E(ELEC)=28.318 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19395.362 E(kin)=1388.139 temperature=76.306 | | Etotal =-20783.501 grad(E)=13.974 E(BOND)=1043.124 E(ANGL)=561.988 | | E(DIHE)=2859.095 E(IMPR)=116.953 E(VDW )=1798.580 E(ELEC)=-27230.926 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=59.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.417 E(kin)=33.920 temperature=1.865 | | Etotal =115.181 grad(E)=0.395 E(BOND)=27.384 E(ANGL)=19.150 | | E(DIHE)=8.492 E(IMPR)=6.268 E(VDW )=70.284 E(ELEC)=141.241 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=3.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19481.180 E(kin)=1366.079 temperature=75.093 | | Etotal =-20847.259 grad(E)=13.819 E(BOND)=1029.492 E(ANGL)=561.523 | | E(DIHE)=2846.616 E(IMPR)=111.946 E(VDW )=1764.659 E(ELEC)=-27234.973 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=62.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19494.675 E(kin)=1360.003 temperature=74.759 | | Etotal =-20854.678 grad(E)=13.744 E(BOND)=1035.232 E(ANGL)=552.784 | | E(DIHE)=2850.320 E(IMPR)=112.896 E(VDW )=1785.631 E(ELEC)=-27262.027 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=61.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.055 E(kin)=5.663 temperature=0.311 | | Etotal =10.110 grad(E)=0.061 E(BOND)=22.384 E(ANGL)=8.683 | | E(DIHE)=3.652 E(IMPR)=3.419 E(VDW )=21.795 E(ELEC)=34.392 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19420.190 E(kin)=1381.105 temperature=75.919 | | Etotal =-20801.295 grad(E)=13.917 E(BOND)=1041.151 E(ANGL)=559.687 | | E(DIHE)=2856.901 E(IMPR)=115.938 E(VDW )=1795.343 E(ELEC)=-27238.701 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=60.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.553 E(kin)=31.928 temperature=1.755 | | Etotal =104.525 grad(E)=0.358 E(BOND)=26.445 E(ANGL)=17.601 | | E(DIHE)=8.477 E(IMPR)=5.956 E(VDW )=62.089 E(ELEC)=124.253 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=3.039 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.02933 0.01418 0.01266 ang. mom. [amu A/ps] : 24707.17673 101437.02163 -34440.59759 kin. ener. [Kcal/mol] : 0.44537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-19945.045 E(kin)=902.214 temperature=49.595 | | Etotal =-20847.259 grad(E)=13.819 E(BOND)=1029.492 E(ANGL)=561.523 | | E(DIHE)=2846.616 E(IMPR)=111.946 E(VDW )=1764.659 E(ELEC)=-27234.973 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=62.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20420.461 E(kin)=933.480 temperature=51.313 | | Etotal =-21353.941 grad(E)=11.133 E(BOND)=928.536 E(ANGL)=452.491 | | E(DIHE)=2849.692 E(IMPR)=90.731 E(VDW )=1821.524 E(ELEC)=-27566.931 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=62.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20242.567 E(kin)=967.700 temperature=53.194 | | Etotal =-21210.267 grad(E)=11.757 E(BOND)=939.815 E(ANGL)=479.733 | | E(DIHE)=2849.889 E(IMPR)=100.027 E(VDW )=1757.375 E(ELEC)=-27406.035 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=61.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.161 E(kin)=33.393 temperature=1.836 | | Etotal =124.036 grad(E)=0.560 E(BOND)=24.760 E(ANGL)=24.410 | | E(DIHE)=2.459 E(IMPR)=5.659 E(VDW )=28.631 E(ELEC)=108.531 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=1.930 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 801999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20491.230 E(kin)=914.058 temperature=50.246 | | Etotal =-21405.288 grad(E)=10.848 E(BOND)=949.591 E(ANGL)=441.299 | | E(DIHE)=2858.358 E(IMPR)=93.583 E(VDW )=1932.942 E(ELEC)=-27741.248 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=53.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20458.806 E(kin)=917.598 temperature=50.440 | | Etotal =-21376.405 grad(E)=11.135 E(BOND)=925.224 E(ANGL)=455.289 | | E(DIHE)=2852.775 E(IMPR)=92.817 E(VDW )=1901.458 E(ELEC)=-27667.743 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=56.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.892 E(kin)=13.374 temperature=0.735 | | Etotal =24.126 grad(E)=0.266 E(BOND)=20.824 E(ANGL)=9.839 | | E(DIHE)=2.829 E(IMPR)=3.015 E(VDW )=37.102 E(ELEC)=59.210 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=2.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20350.687 E(kin)=942.649 temperature=51.817 | | Etotal =-21293.336 grad(E)=11.446 E(BOND)=932.520 E(ANGL)=467.511 | | E(DIHE)=2851.332 E(IMPR)=96.422 E(VDW )=1829.417 E(ELEC)=-27536.889 | | E(HARM)=0.000 E(CDIH)=7.370 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.785 E(kin)=35.701 temperature=1.962 | | Etotal =122.000 grad(E)=0.537 E(BOND)=24.012 E(ANGL)=22.264 | | E(DIHE)=3.018 E(IMPR)=5.792 E(VDW )=79.297 E(ELEC)=157.369 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=3.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20480.081 E(kin)=923.387 temperature=50.759 | | Etotal =-21403.468 grad(E)=10.858 E(BOND)=919.291 E(ANGL)=445.973 | | E(DIHE)=2853.539 E(IMPR)=97.897 E(VDW )=1894.668 E(ELEC)=-27685.772 | | E(HARM)=0.000 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=61.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20487.523 E(kin)=908.488 temperature=49.940 | | Etotal =-21396.011 grad(E)=11.050 E(BOND)=920.283 E(ANGL)=452.625 | | E(DIHE)=2854.872 E(IMPR)=96.329 E(VDW )=1930.931 E(ELEC)=-27716.100 | | E(HARM)=0.000 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=57.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.088 E(kin)=10.648 temperature=0.585 | | Etotal =11.834 grad(E)=0.194 E(BOND)=16.772 E(ANGL)=7.858 | | E(DIHE)=1.951 E(IMPR)=2.822 E(VDW )=14.499 E(ELEC)=19.890 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=1.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20396.299 E(kin)=931.262 temperature=51.191 | | Etotal =-21327.561 grad(E)=11.314 E(BOND)=928.441 E(ANGL)=462.549 | | E(DIHE)=2852.512 E(IMPR)=96.391 E(VDW )=1863.255 E(ELEC)=-27596.626 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=58.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.022 E(kin)=33.865 temperature=1.862 | | Etotal =110.960 grad(E)=0.490 E(BOND)=22.615 E(ANGL)=20.007 | | E(DIHE)=3.182 E(IMPR)=5.002 E(VDW )=80.945 E(ELEC)=154.204 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=3.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 804991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20455.229 E(kin)=899.403 temperature=49.440 | | Etotal =-21354.632 grad(E)=11.374 E(BOND)=920.795 E(ANGL)=469.824 | | E(DIHE)=2851.065 E(IMPR)=108.054 E(VDW )=1880.415 E(ELEC)=-27650.835 | | E(HARM)=0.000 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=56.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20472.509 E(kin)=906.442 temperature=49.827 | | Etotal =-21378.951 grad(E)=11.098 E(BOND)=916.145 E(ANGL)=454.983 | | E(DIHE)=2856.444 E(IMPR)=97.647 E(VDW )=1871.616 E(ELEC)=-27639.693 | | E(HARM)=0.000 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=57.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.890 E(kin)=7.124 temperature=0.392 | | Etotal =12.259 grad(E)=0.106 E(BOND)=18.272 E(ANGL)=7.135 | | E(DIHE)=3.502 E(IMPR)=3.412 E(VDW )=6.704 E(ELEC)=17.405 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20415.351 E(kin)=925.057 temperature=50.850 | | Etotal =-21340.409 grad(E)=11.260 E(BOND)=925.367 E(ANGL)=460.658 | | E(DIHE)=2853.495 E(IMPR)=96.705 E(VDW )=1865.345 E(ELEC)=-27607.393 | | E(HARM)=0.000 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=58.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.916 E(kin)=31.437 temperature=1.728 | | Etotal =98.827 grad(E)=0.438 E(BOND)=22.257 E(ANGL)=17.991 | | E(DIHE)=3.682 E(IMPR)=4.688 E(VDW )=70.274 E(ELEC)=135.121 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 velocity [A/ps] : -0.00671 -0.00722 -0.00822 ang. mom. [amu A/ps] : -2589.80155 -58762.81194 51000.54613 kin. ener. [Kcal/mol] : 0.06005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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)=-20898.194 E(kin)=456.437 temperature=25.090 | | Etotal =-21354.632 grad(E)=11.374 E(BOND)=920.795 E(ANGL)=469.824 | | E(DIHE)=2851.065 E(IMPR)=108.054 E(VDW )=1880.415 E(ELEC)=-27650.835 | | E(HARM)=0.000 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=56.661 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21391.661 E(kin)=473.881 temperature=26.049 | | Etotal =-21865.542 grad(E)=7.909 E(BOND)=819.064 E(ANGL)=356.055 | | E(DIHE)=2845.688 E(IMPR)=79.333 E(VDW )=1899.445 E(ELEC)=-27931.565 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=59.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21217.693 E(kin)=514.924 temperature=28.305 | | Etotal =-21732.618 grad(E)=8.579 E(BOND)=826.976 E(ANGL)=380.661 | | E(DIHE)=2850.108 E(IMPR)=82.254 E(VDW )=1855.676 E(ELEC)=-27790.272 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=55.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.010 E(kin)=35.914 temperature=1.974 | | Etotal =120.824 grad(E)=0.714 E(BOND)=19.098 E(ANGL)=22.210 | | E(DIHE)=3.393 E(IMPR)=5.912 E(VDW )=21.558 E(ELEC)=84.871 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=2.156 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21449.789 E(kin)=456.832 temperature=25.112 | | Etotal =-21906.622 grad(E)=7.554 E(BOND)=835.182 E(ANGL)=348.921 | | E(DIHE)=2851.175 E(IMPR)=70.721 E(VDW )=2021.214 E(ELEC)=-28094.025 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=53.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21429.231 E(kin)=461.349 temperature=25.360 | | Etotal =-21890.580 grad(E)=7.744 E(BOND)=815.001 E(ANGL)=354.309 | | E(DIHE)=2848.240 E(IMPR)=76.066 E(VDW )=1974.873 E(ELEC)=-28021.748 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=55.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.268 E(kin)=9.386 temperature=0.516 | | Etotal =14.953 grad(E)=0.245 E(BOND)=9.763 E(ANGL)=7.068 | | E(DIHE)=2.114 E(IMPR)=2.480 E(VDW )=38.529 E(ELEC)=52.632 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=1.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21323.462 E(kin)=488.137 temperature=26.833 | | Etotal =-21811.599 grad(E)=8.161 E(BOND)=820.989 E(ANGL)=367.485 | | E(DIHE)=2849.174 E(IMPR)=79.160 E(VDW )=1915.275 E(ELEC)=-27906.010 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=55.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.184 E(kin)=37.504 temperature=2.062 | | Etotal =116.829 grad(E)=0.677 E(BOND)=16.306 E(ANGL)=21.100 | | E(DIHE)=2.977 E(IMPR)=5.488 E(VDW )=67.280 E(ELEC)=135.580 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21445.558 E(kin)=458.999 temperature=25.231 | | Etotal =-21904.557 grad(E)=7.624 E(BOND)=808.150 E(ANGL)=347.393 | | E(DIHE)=2842.939 E(IMPR)=76.407 E(VDW )=1985.845 E(ELEC)=-28034.535 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=63.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21450.830 E(kin)=454.405 temperature=24.979 | | Etotal =-21905.235 grad(E)=7.659 E(BOND)=813.791 E(ANGL)=350.898 | | E(DIHE)=2844.618 E(IMPR)=74.969 E(VDW )=2014.623 E(ELEC)=-28067.867 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=56.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.905 E(kin)=6.127 temperature=0.337 | | Etotal =6.345 grad(E)=0.126 E(BOND)=8.286 E(ANGL)=4.012 | | E(DIHE)=2.231 E(IMPR)=1.889 E(VDW )=15.448 E(ELEC)=17.877 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=2.839 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21365.918 E(kin)=476.893 temperature=26.215 | | Etotal =-21842.811 grad(E)=7.994 E(BOND)=818.589 E(ANGL)=361.956 | | E(DIHE)=2847.656 E(IMPR)=77.763 E(VDW )=1948.391 E(ELEC)=-27959.963 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=56.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.539 E(kin)=34.685 temperature=1.907 | | Etotal =105.172 grad(E)=0.606 E(BOND)=14.548 E(ANGL)=19.061 | | E(DIHE)=3.490 E(IMPR)=5.017 E(VDW )=72.737 E(ELEC)=134.844 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=2.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21427.599 E(kin)=443.594 temperature=24.384 | | Etotal =-21871.194 grad(E)=8.068 E(BOND)=813.484 E(ANGL)=362.667 | | E(DIHE)=2841.168 E(IMPR)=76.389 E(VDW )=1943.436 E(ELEC)=-27972.482 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=56.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21441.114 E(kin)=452.570 temperature=24.878 | | Etotal =-21893.684 grad(E)=7.701 E(BOND)=811.037 E(ANGL)=354.793 | | E(DIHE)=2841.405 E(IMPR)=75.086 E(VDW )=1949.641 E(ELEC)=-27991.011 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=58.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.621 E(kin)=5.757 temperature=0.316 | | Etotal =9.004 grad(E)=0.144 E(BOND)=7.371 E(ANGL)=4.956 | | E(DIHE)=1.386 E(IMPR)=2.131 E(VDW )=22.776 E(ELEC)=26.563 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=1.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21384.717 E(kin)=470.812 temperature=25.881 | | Etotal =-21855.529 grad(E)=7.921 E(BOND)=816.701 E(ANGL)=360.165 | | E(DIHE)=2846.093 E(IMPR)=77.094 E(VDW )=1948.703 E(ELEC)=-27967.725 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=56.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.680 E(kin)=31.961 temperature=1.757 | | Etotal =93.816 grad(E)=0.545 E(BOND)=13.528 E(ANGL)=16.978 | | E(DIHE)=4.116 E(IMPR)=4.621 E(VDW )=64.015 E(ELEC)=118.298 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=2.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87581 -36.48324 -25.35164 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= 18309 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21871.194 grad(E)=8.068 E(BOND)=813.484 E(ANGL)=362.667 | | E(DIHE)=2841.168 E(IMPR)=76.389 E(VDW )=1943.436 E(ELEC)=-27972.482 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=56.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.142 grad(E)=7.829 E(BOND)=810.055 E(ANGL)=359.325 | | E(DIHE)=2841.138 E(IMPR)=75.684 E(VDW )=1943.242 E(ELEC)=-27972.702 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=56.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21939.858 grad(E)=5.836 E(BOND)=783.106 E(ANGL)=334.391 | | E(DIHE)=2840.913 E(IMPR)=70.945 E(VDW )=1941.577 E(ELEC)=-27974.685 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=56.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-22006.612 grad(E)=4.704 E(BOND)=745.932 E(ANGL)=312.976 | | E(DIHE)=2840.681 E(IMPR)=72.159 E(VDW )=1937.884 E(ELEC)=-27979.887 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=56.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-22020.319 grad(E)=7.665 E(BOND)=723.837 E(ANGL)=309.473 | | E(DIHE)=2841.149 E(IMPR)=89.556 E(VDW )=1933.690 E(ELEC)=-27981.375 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=56.366 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-22033.643 grad(E)=4.069 E(BOND)=730.266 E(ANGL)=309.977 | | E(DIHE)=2840.920 E(IMPR)=67.141 E(VDW )=1935.358 E(ELEC)=-27980.760 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=56.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-22063.837 grad(E)=2.458 E(BOND)=716.378 E(ANGL)=301.935 | | E(DIHE)=2841.199 E(IMPR)=61.696 E(VDW )=1932.498 E(ELEC)=-27980.720 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=56.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22073.512 grad(E)=2.804 E(BOND)=712.422 E(ANGL)=297.900 | | E(DIHE)=2841.563 E(IMPR)=62.378 E(VDW )=1929.924 E(ELEC)=-27980.684 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=56.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-22082.583 grad(E)=4.364 E(BOND)=709.041 E(ANGL)=292.881 | | E(DIHE)=2841.022 E(IMPR)=67.395 E(VDW )=1926.549 E(ELEC)=-27982.000 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=56.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-22085.961 grad(E)=2.704 E(BOND)=709.289 E(ANGL)=293.975 | | E(DIHE)=2841.132 E(IMPR)=60.850 E(VDW )=1927.669 E(ELEC)=-27981.548 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=56.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22099.818 grad(E)=2.273 E(BOND)=705.915 E(ANGL)=290.353 | | E(DIHE)=2840.861 E(IMPR)=59.774 E(VDW )=1925.061 E(ELEC)=-27984.116 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=55.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22100.376 grad(E)=2.751 E(BOND)=705.720 E(ANGL)=289.840 | | E(DIHE)=2840.819 E(IMPR)=61.273 E(VDW )=1924.450 E(ELEC)=-27984.745 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=55.905 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22119.861 grad(E)=1.732 E(BOND)=703.730 E(ANGL)=286.271 | | E(DIHE)=2840.725 E(IMPR)=57.270 E(VDW )=1920.781 E(ELEC)=-27990.593 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=55.696 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22122.613 grad(E)=2.217 E(BOND)=705.279 E(ANGL)=285.852 | | E(DIHE)=2840.816 E(IMPR)=58.396 E(VDW )=1918.970 E(ELEC)=-27993.757 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=55.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22140.289 grad(E)=1.902 E(BOND)=704.001 E(ANGL)=282.420 | | E(DIHE)=2840.774 E(IMPR)=57.452 E(VDW )=1915.055 E(ELEC)=-28001.826 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=55.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-22141.226 grad(E)=2.367 E(BOND)=705.335 E(ANGL)=282.472 | | E(DIHE)=2840.806 E(IMPR)=58.394 E(VDW )=1914.036 E(ELEC)=-28004.148 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=55.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-22159.165 grad(E)=3.182 E(BOND)=707.535 E(ANGL)=277.960 | | E(DIHE)=2840.480 E(IMPR)=61.161 E(VDW )=1909.595 E(ELEC)=-28017.903 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=55.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22159.188 grad(E)=3.070 E(BOND)=707.316 E(ANGL)=278.003 | | E(DIHE)=2840.488 E(IMPR)=60.702 E(VDW )=1909.730 E(ELEC)=-28017.424 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=55.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22173.327 grad(E)=3.014 E(BOND)=711.632 E(ANGL)=277.142 | | E(DIHE)=2840.042 E(IMPR)=61.328 E(VDW )=1906.424 E(ELEC)=-28032.066 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=55.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22173.999 grad(E)=2.427 E(BOND)=710.263 E(ANGL)=276.779 | | E(DIHE)=2840.107 E(IMPR)=59.321 E(VDW )=1906.913 E(ELEC)=-28029.504 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=55.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22186.383 grad(E)=1.725 E(BOND)=710.473 E(ANGL)=275.659 | | E(DIHE)=2839.856 E(IMPR)=57.643 E(VDW )=1905.324 E(ELEC)=-28037.341 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=55.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-22187.981 grad(E)=2.292 E(BOND)=712.003 E(ANGL)=275.702 | | E(DIHE)=2839.754 E(IMPR)=59.245 E(VDW )=1904.667 E(ELEC)=-28041.329 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=55.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-22193.467 grad(E)=3.124 E(BOND)=715.793 E(ANGL)=274.582 | | E(DIHE)=2839.679 E(IMPR)=61.654 E(VDW )=1903.421 E(ELEC)=-28050.595 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=55.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-22195.972 grad(E)=1.827 E(BOND)=713.448 E(ANGL)=274.472 | | E(DIHE)=2839.690 E(IMPR)=57.950 E(VDW )=1903.775 E(ELEC)=-28047.277 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=55.696 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22202.192 grad(E)=1.430 E(BOND)=713.268 E(ANGL)=273.109 | | E(DIHE)=2839.656 E(IMPR)=56.798 E(VDW )=1903.428 E(ELEC)=-28050.468 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=55.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22202.522 grad(E)=1.766 E(BOND)=713.539 E(ANGL)=272.916 | | E(DIHE)=2839.655 E(IMPR)=57.365 E(VDW )=1903.356 E(ELEC)=-28051.389 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=55.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22209.124 grad(E)=1.900 E(BOND)=712.371 E(ANGL)=271.390 | | E(DIHE)=2839.680 E(IMPR)=57.200 E(VDW )=1903.227 E(ELEC)=-28055.156 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=56.052 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22209.165 grad(E)=2.057 E(BOND)=712.367 E(ANGL)=271.319 | | E(DIHE)=2839.684 E(IMPR)=57.536 E(VDW )=1903.227 E(ELEC)=-28055.477 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=56.068 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22217.966 grad(E)=1.354 E(BOND)=710.669 E(ANGL)=270.466 | | E(DIHE)=2839.674 E(IMPR)=55.501 E(VDW )=1903.395 E(ELEC)=-28059.995 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=56.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22219.003 grad(E)=1.744 E(BOND)=710.664 E(ANGL)=270.634 | | E(DIHE)=2839.690 E(IMPR)=56.168 E(VDW )=1903.585 E(ELEC)=-28062.161 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=56.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22228.108 grad(E)=1.163 E(BOND)=707.808 E(ANGL)=270.449 | | E(DIHE)=2839.319 E(IMPR)=55.402 E(VDW )=1904.127 E(ELEC)=-28067.661 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=56.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22228.927 grad(E)=1.472 E(BOND)=707.685 E(ANGL)=270.926 | | E(DIHE)=2839.197 E(IMPR)=56.185 E(VDW )=1904.454 E(ELEC)=-28069.873 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=56.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22234.440 grad(E)=2.009 E(BOND)=706.881 E(ANGL)=269.753 | | E(DIHE)=2839.196 E(IMPR)=57.292 E(VDW )=1905.185 E(ELEC)=-28075.219 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=56.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22234.721 grad(E)=1.625 E(BOND)=706.682 E(ANGL)=269.761 | | E(DIHE)=2839.187 E(IMPR)=56.419 E(VDW )=1905.022 E(ELEC)=-28074.256 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=56.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22238.011 grad(E)=2.386 E(BOND)=706.384 E(ANGL)=268.850 | | E(DIHE)=2839.152 E(IMPR)=58.451 E(VDW )=1905.670 E(ELEC)=-28078.933 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=56.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-22238.767 grad(E)=1.592 E(BOND)=706.229 E(ANGL)=268.961 | | E(DIHE)=2839.156 E(IMPR)=56.548 E(VDW )=1905.443 E(ELEC)=-28077.525 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=56.309 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22244.692 grad(E)=1.155 E(BOND)=705.303 E(ANGL)=268.452 | | E(DIHE)=2838.979 E(IMPR)=55.822 E(VDW )=1905.876 E(ELEC)=-28081.482 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=56.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22246.977 grad(E)=1.679 E(BOND)=705.565 E(ANGL)=268.782 | | E(DIHE)=2838.825 E(IMPR)=56.867 E(VDW )=1906.525 E(ELEC)=-28085.875 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=56.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22249.936 grad(E)=2.956 E(BOND)=708.104 E(ANGL)=270.428 | | E(DIHE)=2838.673 E(IMPR)=59.769 E(VDW )=1907.983 E(ELEC)=-28097.269 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=56.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22251.986 grad(E)=1.681 E(BOND)=706.516 E(ANGL)=269.450 | | E(DIHE)=2838.715 E(IMPR)=56.494 E(VDW )=1907.333 E(ELEC)=-28092.837 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=56.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22257.603 grad(E)=1.281 E(BOND)=708.164 E(ANGL)=269.680 | | E(DIHE)=2838.742 E(IMPR)=55.395 E(VDW )=1908.534 E(ELEC)=-28100.393 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=56.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22257.688 grad(E)=1.440 E(BOND)=708.575 E(ANGL)=269.829 | | E(DIHE)=2838.753 E(IMPR)=55.598 E(VDW )=1908.721 E(ELEC)=-28101.434 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=55.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22263.032 grad(E)=1.087 E(BOND)=710.292 E(ANGL)=269.134 | | E(DIHE)=2838.579 E(IMPR)=54.859 E(VDW )=1910.097 E(ELEC)=-28107.988 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=55.838 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-22263.496 grad(E)=1.404 E(BOND)=711.409 E(ANGL)=269.127 | | E(DIHE)=2838.531 E(IMPR)=55.405 E(VDW )=1910.694 E(ELEC)=-28110.562 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=55.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-22267.601 grad(E)=1.895 E(BOND)=712.740 E(ANGL)=268.181 | | E(DIHE)=2838.360 E(IMPR)=56.468 E(VDW )=1913.159 E(ELEC)=-28118.017 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=55.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-22267.894 grad(E)=1.479 E(BOND)=712.206 E(ANGL)=268.216 | | E(DIHE)=2838.389 E(IMPR)=55.585 E(VDW )=1912.624 E(ELEC)=-28116.494 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=55.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22271.906 grad(E)=1.321 E(BOND)=712.546 E(ANGL)=267.664 | | E(DIHE)=2838.476 E(IMPR)=55.127 E(VDW )=1914.816 E(ELEC)=-28121.931 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=55.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22271.937 grad(E)=1.209 E(BOND)=712.437 E(ANGL)=267.658 | | E(DIHE)=2838.466 E(IMPR)=54.956 E(VDW )=1914.630 E(ELEC)=-28121.495 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=55.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22275.222 grad(E)=1.117 E(BOND)=712.048 E(ANGL)=267.513 | | E(DIHE)=2838.534 E(IMPR)=54.652 E(VDW )=1915.971 E(ELEC)=-28125.372 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=55.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-22275.387 grad(E)=1.389 E(BOND)=712.113 E(ANGL)=267.582 | | E(DIHE)=2838.558 E(IMPR)=55.006 E(VDW )=1916.365 E(ELEC)=-28126.455 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=55.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22278.827 grad(E)=1.227 E(BOND)=712.006 E(ANGL)=267.433 | | E(DIHE)=2838.468 E(IMPR)=54.808 E(VDW )=1918.245 E(ELEC)=-28131.284 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=55.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22278.827 grad(E)=1.223 E(BOND)=712.004 E(ANGL)=267.432 | | E(DIHE)=2838.468 E(IMPR)=54.802 E(VDW )=1918.240 E(ELEC)=-28131.270 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=55.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22282.422 grad(E)=1.027 E(BOND)=711.093 E(ANGL)=266.562 | | E(DIHE)=2838.303 E(IMPR)=54.631 E(VDW )=1919.844 E(ELEC)=-28134.333 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=55.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22282.928 grad(E)=1.437 E(BOND)=710.969 E(ANGL)=266.338 | | E(DIHE)=2838.223 E(IMPR)=55.283 E(VDW )=1920.756 E(ELEC)=-28135.984 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=55.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22285.424 grad(E)=1.674 E(BOND)=710.161 E(ANGL)=265.802 | | E(DIHE)=2838.186 E(IMPR)=55.321 E(VDW )=1923.508 E(ELEC)=-28140.019 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=55.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22285.876 grad(E)=1.134 E(BOND)=710.184 E(ANGL)=265.811 | | E(DIHE)=2838.192 E(IMPR)=54.543 E(VDW )=1922.708 E(ELEC)=-28138.887 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=55.595 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22288.474 grad(E)=0.721 E(BOND)=709.172 E(ANGL)=265.364 | | E(DIHE)=2838.215 E(IMPR)=53.798 E(VDW )=1924.017 E(ELEC)=-28140.715 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=55.634 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22289.012 grad(E)=0.934 E(BOND)=708.829 E(ANGL)=265.292 | | E(DIHE)=2838.244 E(IMPR)=53.887 E(VDW )=1924.975 E(ELEC)=-28142.003 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=55.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22291.660 grad(E)=0.727 E(BOND)=708.818 E(ANGL)=265.143 | | E(DIHE)=2838.125 E(IMPR)=53.640 E(VDW )=1926.592 E(ELEC)=-28145.772 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=55.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22291.830 grad(E)=0.914 E(BOND)=709.024 E(ANGL)=265.226 | | E(DIHE)=2838.093 E(IMPR)=53.880 E(VDW )=1927.135 E(ELEC)=-28146.995 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=55.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-22294.435 grad(E)=1.290 E(BOND)=710.031 E(ANGL)=264.724 | | E(DIHE)=2838.128 E(IMPR)=54.579 E(VDW )=1929.335 E(ELEC)=-28153.136 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=56.037 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22294.438 grad(E)=1.249 E(BOND)=709.978 E(ANGL)=264.726 | | E(DIHE)=2838.126 E(IMPR)=54.513 E(VDW )=1929.264 E(ELEC)=-28152.945 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=56.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22296.572 grad(E)=1.224 E(BOND)=710.971 E(ANGL)=264.251 | | E(DIHE)=2838.230 E(IMPR)=54.784 E(VDW )=1931.607 E(ELEC)=-28158.563 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=56.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22296.645 grad(E)=1.018 E(BOND)=710.747 E(ANGL)=264.279 | | E(DIHE)=2838.212 E(IMPR)=54.472 E(VDW )=1931.238 E(ELEC)=-28157.701 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=56.269 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22298.870 grad(E)=0.701 E(BOND)=710.504 E(ANGL)=263.780 | | E(DIHE)=2838.186 E(IMPR)=54.279 E(VDW )=1932.598 E(ELEC)=-28160.545 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=56.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-22299.713 grad(E)=0.955 E(BOND)=710.760 E(ANGL)=263.589 | | E(DIHE)=2838.174 E(IMPR)=54.674 E(VDW )=1934.150 E(ELEC)=-28163.675 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=56.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22301.128 grad(E)=1.634 E(BOND)=711.283 E(ANGL)=263.147 | | E(DIHE)=2838.147 E(IMPR)=56.058 E(VDW )=1936.744 E(ELEC)=-28169.251 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=56.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22301.545 grad(E)=1.063 E(BOND)=710.953 E(ANGL)=263.195 | | E(DIHE)=2838.149 E(IMPR)=55.026 E(VDW )=1935.888 E(ELEC)=-28167.452 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=56.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22303.669 grad(E)=0.767 E(BOND)=711.550 E(ANGL)=263.012 | | E(DIHE)=2838.207 E(IMPR)=54.901 E(VDW )=1937.633 E(ELEC)=-28171.661 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=56.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22303.725 grad(E)=0.891 E(BOND)=711.759 E(ANGL)=263.035 | | E(DIHE)=2838.221 E(IMPR)=55.052 E(VDW )=1937.974 E(ELEC)=-28172.461 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=57.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.744 grad(E)=0.720 E(BOND)=711.898 E(ANGL)=263.109 | | E(DIHE)=2838.337 E(IMPR)=54.734 E(VDW )=1939.512 E(ELEC)=-28176.134 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=57.068 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22305.971 grad(E)=0.971 E(BOND)=712.138 E(ANGL)=263.263 | | E(DIHE)=2838.401 E(IMPR)=54.963 E(VDW )=1940.251 E(ELEC)=-28177.845 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=57.091 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22307.845 grad(E)=1.111 E(BOND)=711.915 E(ANGL)=263.354 | | E(DIHE)=2838.495 E(IMPR)=54.894 E(VDW )=1942.818 E(ELEC)=-28182.378 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=57.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22307.898 grad(E)=0.943 E(BOND)=711.879 E(ANGL)=263.298 | | E(DIHE)=2838.480 E(IMPR)=54.709 E(VDW )=1942.444 E(ELEC)=-28181.734 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=57.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22309.798 grad(E)=0.881 E(BOND)=711.149 E(ANGL)=262.784 | | E(DIHE)=2838.411 E(IMPR)=54.833 E(VDW )=1944.737 E(ELEC)=-28184.715 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=56.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22309.802 grad(E)=0.921 E(BOND)=711.133 E(ANGL)=262.772 | | E(DIHE)=2838.409 E(IMPR)=54.889 E(VDW )=1944.846 E(ELEC)=-28184.855 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=56.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.280 grad(E)=1.153 E(BOND)=710.491 E(ANGL)=262.279 | | E(DIHE)=2838.451 E(IMPR)=55.293 E(VDW )=1947.260 E(ELEC)=-28187.872 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=56.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22311.333 grad(E)=0.963 E(BOND)=710.539 E(ANGL)=262.321 | | E(DIHE)=2838.443 E(IMPR)=55.045 E(VDW )=1946.877 E(ELEC)=-28187.402 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=56.855 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22313.111 grad(E)=0.660 E(BOND)=710.284 E(ANGL)=262.204 | | E(DIHE)=2838.628 E(IMPR)=54.543 E(VDW )=1949.004 E(ELEC)=-28190.448 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=56.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22313.159 grad(E)=0.764 E(BOND)=710.309 E(ANGL)=262.226 | | E(DIHE)=2838.668 E(IMPR)=54.608 E(VDW )=1949.422 E(ELEC)=-28191.035 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=56.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22314.806 grad(E)=0.522 E(BOND)=710.152 E(ANGL)=262.479 | | E(DIHE)=2838.731 E(IMPR)=54.101 E(VDW )=1951.183 E(ELEC)=-28194.046 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=56.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-22315.175 grad(E)=0.710 E(BOND)=710.339 E(ANGL)=262.878 | | E(DIHE)=2838.793 E(IMPR)=54.007 E(VDW )=1952.527 E(ELEC)=-28196.295 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=56.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-22316.545 grad(E)=1.116 E(BOND)=710.659 E(ANGL)=263.044 | | E(DIHE)=2838.785 E(IMPR)=54.418 E(VDW )=1955.377 E(ELEC)=-28201.178 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=56.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-22316.607 grad(E)=0.915 E(BOND)=710.532 E(ANGL)=262.964 | | E(DIHE)=2838.785 E(IMPR)=54.184 E(VDW )=1954.877 E(ELEC)=-28200.334 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=56.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22318.082 grad(E)=0.764 E(BOND)=710.935 E(ANGL)=262.648 | | E(DIHE)=2838.744 E(IMPR)=54.043 E(VDW )=1957.305 E(ELEC)=-28204.000 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=56.306 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22318.084 grad(E)=0.787 E(BOND)=710.957 E(ANGL)=262.645 | | E(DIHE)=2838.743 E(IMPR)=54.064 E(VDW )=1957.382 E(ELEC)=-28204.114 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=56.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22319.651 grad(E)=0.571 E(BOND)=711.298 E(ANGL)=262.278 | | E(DIHE)=2838.621 E(IMPR)=53.815 E(VDW )=1959.226 E(ELEC)=-28207.152 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=56.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-22320.052 grad(E)=0.810 E(BOND)=711.853 E(ANGL)=262.162 | | E(DIHE)=2838.533 E(IMPR)=53.968 E(VDW )=1960.771 E(ELEC)=-28209.642 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=56.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-22320.880 grad(E)=1.483 E(BOND)=712.988 E(ANGL)=262.172 | | E(DIHE)=2838.096 E(IMPR)=54.981 E(VDW )=1964.427 E(ELEC)=-28215.931 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=56.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22321.298 grad(E)=0.891 E(BOND)=712.447 E(ANGL)=262.085 | | E(DIHE)=2838.253 E(IMPR)=54.123 E(VDW )=1963.072 E(ELEC)=-28213.629 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=56.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22322.645 grad(E)=0.660 E(BOND)=713.011 E(ANGL)=262.238 | | E(DIHE)=2837.971 E(IMPR)=54.185 E(VDW )=1965.483 E(ELEC)=-28217.895 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=56.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22322.654 grad(E)=0.714 E(BOND)=713.085 E(ANGL)=262.269 | | E(DIHE)=2837.947 E(IMPR)=54.252 E(VDW )=1965.697 E(ELEC)=-28218.268 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=56.272 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22323.899 grad(E)=0.516 E(BOND)=713.159 E(ANGL)=262.429 | | E(DIHE)=2837.889 E(IMPR)=54.007 E(VDW )=1967.358 E(ELEC)=-28221.131 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=56.309 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-22324.187 grad(E)=0.728 E(BOND)=713.419 E(ANGL)=262.669 | | E(DIHE)=2837.851 E(IMPR)=54.125 E(VDW )=1968.645 E(ELEC)=-28223.311 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=56.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-22325.175 grad(E)=1.146 E(BOND)=713.367 E(ANGL)=262.627 | | E(DIHE)=2837.729 E(IMPR)=54.530 E(VDW )=1971.474 E(ELEC)=-28227.446 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=56.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-22325.318 grad(E)=0.824 E(BOND)=713.304 E(ANGL)=262.588 | | E(DIHE)=2837.759 E(IMPR)=54.168 E(VDW )=1970.724 E(ELEC)=-28226.365 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=56.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22326.667 grad(E)=0.605 E(BOND)=712.942 E(ANGL)=262.362 | | E(DIHE)=2837.629 E(IMPR)=53.936 E(VDW )=1972.828 E(ELEC)=-28228.923 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=56.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22326.719 grad(E)=0.723 E(BOND)=712.919 E(ANGL)=262.354 | | E(DIHE)=2837.601 E(IMPR)=54.026 E(VDW )=1973.337 E(ELEC)=-28229.531 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=56.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22328.059 grad(E)=0.629 E(BOND)=712.418 E(ANGL)=262.405 | | E(DIHE)=2837.499 E(IMPR)=53.894 E(VDW )=1975.452 E(ELEC)=-28232.163 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=56.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22328.149 grad(E)=0.802 E(BOND)=712.343 E(ANGL)=262.487 | | E(DIHE)=2837.468 E(IMPR)=54.027 E(VDW )=1976.169 E(ELEC)=-28233.040 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=56.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22329.185 grad(E)=0.898 E(BOND)=712.167 E(ANGL)=262.870 | | E(DIHE)=2837.368 E(IMPR)=54.115 E(VDW )=1979.124 E(ELEC)=-28237.112 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=56.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-22329.271 grad(E)=0.682 E(BOND)=712.147 E(ANGL)=262.745 | | E(DIHE)=2837.388 E(IMPR)=53.901 E(VDW )=1978.479 E(ELEC)=-28236.234 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=56.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22330.338 grad(E)=0.556 E(BOND)=712.096 E(ANGL)=262.716 | | E(DIHE)=2837.386 E(IMPR)=53.825 E(VDW )=1980.182 E(ELEC)=-28238.855 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=56.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-22330.458 grad(E)=0.751 E(BOND)=712.181 E(ANGL)=262.768 | | E(DIHE)=2837.389 E(IMPR)=53.970 E(VDW )=1980.987 E(ELEC)=-28240.080 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=56.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22331.134 grad(E)=1.026 E(BOND)=712.472 E(ANGL)=262.791 | | E(DIHE)=2837.318 E(IMPR)=54.334 E(VDW )=1983.538 E(ELEC)=-28243.905 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=56.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-22331.288 grad(E)=0.682 E(BOND)=712.326 E(ANGL)=262.746 | | E(DIHE)=2837.338 E(IMPR)=53.974 E(VDW )=1982.764 E(ELEC)=-28242.755 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=56.282 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22332.293 grad(E)=0.464 E(BOND)=712.296 E(ANGL)=262.581 | | E(DIHE)=2837.228 E(IMPR)=53.980 E(VDW )=1984.284 E(ELEC)=-28244.880 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=56.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22332.566 grad(E)=0.633 E(BOND)=712.449 E(ANGL)=262.566 | | E(DIHE)=2837.140 E(IMPR)=54.230 E(VDW )=1985.604 E(ELEC)=-28246.701 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=56.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22333.880 grad(E)=0.527 E(BOND)=712.893 E(ANGL)=262.477 | | E(DIHE)=2837.081 E(IMPR)=54.158 E(VDW )=1988.127 E(ELEC)=-28250.699 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=56.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-22333.934 grad(E)=0.639 E(BOND)=713.090 E(ANGL)=262.504 | | E(DIHE)=2837.071 E(IMPR)=54.261 E(VDW )=1988.765 E(ELEC)=-28251.696 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=56.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-22335.150 grad(E)=0.834 E(BOND)=713.989 E(ANGL)=262.464 | | E(DIHE)=2837.127 E(IMPR)=54.362 E(VDW )=1992.050 E(ELEC)=-28257.248 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=56.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22335.166 grad(E)=0.748 E(BOND)=713.859 E(ANGL)=262.441 | | E(DIHE)=2837.120 E(IMPR)=54.290 E(VDW )=1991.717 E(ELEC)=-28256.692 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=56.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22335.814 grad(E)=1.053 E(BOND)=714.671 E(ANGL)=262.871 | | E(DIHE)=2837.111 E(IMPR)=54.490 E(VDW )=1994.643 E(ELEC)=-28261.611 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=55.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-22336.001 grad(E)=0.676 E(BOND)=714.351 E(ANGL)=262.686 | | E(DIHE)=2837.112 E(IMPR)=54.149 E(VDW )=1993.697 E(ELEC)=-28260.033 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=55.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22337.012 grad(E)=0.457 E(BOND)=714.381 E(ANGL)=262.798 | | E(DIHE)=2837.026 E(IMPR)=53.937 E(VDW )=1995.263 E(ELEC)=-28262.296 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=55.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-22337.294 grad(E)=0.620 E(BOND)=714.608 E(ANGL)=263.036 | | E(DIHE)=2836.957 E(IMPR)=53.964 E(VDW )=1996.648 E(ELEC)=-28264.269 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=55.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-22338.020 grad(E)=1.025 E(BOND)=714.803 E(ANGL)=262.761 | | E(DIHE)=2836.828 E(IMPR)=54.357 E(VDW )=1999.049 E(ELEC)=-28267.481 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=55.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-22338.109 grad(E)=0.756 E(BOND)=714.706 E(ANGL)=262.797 | | E(DIHE)=2836.859 E(IMPR)=54.081 E(VDW )=1998.449 E(ELEC)=-28266.687 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=55.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22339.080 grad(E)=0.496 E(BOND)=714.946 E(ANGL)=262.503 | | E(DIHE)=2836.821 E(IMPR)=53.924 E(VDW )=2000.231 E(ELEC)=-28269.174 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=55.626 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22339.117 grad(E)=0.586 E(BOND)=715.057 E(ANGL)=262.466 | | E(DIHE)=2836.813 E(IMPR)=53.982 E(VDW )=2000.658 E(ELEC)=-28269.762 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=55.598 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22340.008 grad(E)=0.451 E(BOND)=715.105 E(ANGL)=262.380 | | E(DIHE)=2836.853 E(IMPR)=53.978 E(VDW )=2001.953 E(ELEC)=-28271.852 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=55.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-22340.263 grad(E)=0.672 E(BOND)=715.307 E(ANGL)=262.412 | | E(DIHE)=2836.892 E(IMPR)=54.212 E(VDW )=2003.122 E(ELEC)=-28273.710 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=55.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-22341.028 grad(E)=0.927 E(BOND)=715.343 E(ANGL)=262.423 | | E(DIHE)=2836.978 E(IMPR)=54.435 E(VDW )=2005.608 E(ELEC)=-28277.177 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=55.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-22341.122 grad(E)=0.675 E(BOND)=715.282 E(ANGL)=262.387 | | E(DIHE)=2836.955 E(IMPR)=54.192 E(VDW )=2004.983 E(ELEC)=-28276.315 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=55.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22342.161 grad(E)=0.502 E(BOND)=715.080 E(ANGL)=262.225 | | E(DIHE)=2836.951 E(IMPR)=54.071 E(VDW )=2006.823 E(ELEC)=-28278.669 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=55.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22342.209 grad(E)=0.608 E(BOND)=715.092 E(ANGL)=262.227 | | E(DIHE)=2836.951 E(IMPR)=54.145 E(VDW )=2007.323 E(ELEC)=-28279.299 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=55.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-22342.916 grad(E)=0.794 E(BOND)=714.733 E(ANGL)=261.790 | | E(DIHE)=2837.023 E(IMPR)=54.248 E(VDW )=2009.259 E(ELEC)=-28281.357 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=55.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22342.948 grad(E)=0.649 E(BOND)=714.767 E(ANGL)=261.846 | | E(DIHE)=2837.010 E(IMPR)=54.129 E(VDW )=2008.923 E(ELEC)=-28281.004 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=55.263 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22343.771 grad(E)=0.539 E(BOND)=714.603 E(ANGL)=261.584 | | E(DIHE)=2837.166 E(IMPR)=53.901 E(VDW )=2010.561 E(ELEC)=-28282.987 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=55.282 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22343.781 grad(E)=0.601 E(BOND)=714.606 E(ANGL)=261.564 | | E(DIHE)=2837.187 E(IMPR)=53.925 E(VDW )=2010.771 E(ELEC)=-28283.238 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=55.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22344.543 grad(E)=0.613 E(BOND)=714.859 E(ANGL)=261.593 | | E(DIHE)=2837.356 E(IMPR)=53.795 E(VDW )=2012.350 E(ELEC)=-28285.889 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=55.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22344.547 grad(E)=0.655 E(BOND)=714.888 E(ANGL)=261.602 | | E(DIHE)=2837.368 E(IMPR)=53.817 E(VDW )=2012.464 E(ELEC)=-28286.078 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=55.315 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22345.359 grad(E)=0.565 E(BOND)=715.356 E(ANGL)=261.680 | | E(DIHE)=2837.482 E(IMPR)=53.731 E(VDW )=2014.107 E(ELEC)=-28289.111 | | E(HARM)=0.000 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=55.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22345.362 grad(E)=0.600 E(BOND)=715.397 E(ANGL)=261.692 | | E(DIHE)=2837.490 E(IMPR)=53.755 E(VDW )=2014.214 E(ELEC)=-28289.306 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=55.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22346.264 grad(E)=0.407 E(BOND)=715.838 E(ANGL)=261.642 | | E(DIHE)=2837.539 E(IMPR)=53.596 E(VDW )=2015.549 E(ELEC)=-28291.868 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=55.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-22346.380 grad(E)=0.530 E(BOND)=716.167 E(ANGL)=261.685 | | E(DIHE)=2837.568 E(IMPR)=53.665 E(VDW )=2016.237 E(ELEC)=-28293.170 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=55.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-22347.338 grad(E)=0.486 E(BOND)=716.188 E(ANGL)=261.440 | | E(DIHE)=2837.615 E(IMPR)=53.615 E(VDW )=2017.783 E(ELEC)=-28295.455 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=55.366 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22347.378 grad(E)=0.592 E(BOND)=716.258 E(ANGL)=261.422 | | E(DIHE)=2837.628 E(IMPR)=53.682 E(VDW )=2018.172 E(ELEC)=-28296.022 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=55.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-22347.738 grad(E)=1.108 E(BOND)=716.474 E(ANGL)=261.421 | | E(DIHE)=2837.790 E(IMPR)=54.035 E(VDW )=2020.070 E(ELEC)=-28299.012 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=55.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-22347.987 grad(E)=0.636 E(BOND)=716.329 E(ANGL)=261.382 | | E(DIHE)=2837.725 E(IMPR)=53.621 E(VDW )=2019.324 E(ELEC)=-28297.849 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=55.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22348.759 grad(E)=0.427 E(BOND)=716.483 E(ANGL)=261.467 | | E(DIHE)=2837.861 E(IMPR)=53.344 E(VDW )=2020.453 E(ELEC)=-28299.846 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=55.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22348.819 grad(E)=0.534 E(BOND)=716.599 E(ANGL)=261.538 | | E(DIHE)=2837.912 E(IMPR)=53.355 E(VDW )=2020.870 E(ELEC)=-28300.575 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=55.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22349.524 grad(E)=0.487 E(BOND)=716.781 E(ANGL)=261.579 | | E(DIHE)=2837.986 E(IMPR)=53.256 E(VDW )=2021.901 E(ELEC)=-28302.510 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=55.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-22349.554 grad(E)=0.596 E(BOND)=716.865 E(ANGL)=261.611 | | E(DIHE)=2838.005 E(IMPR)=53.314 E(VDW )=2022.167 E(ELEC)=-28303.003 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=55.366 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22350.070 grad(E)=0.754 E(BOND)=716.901 E(ANGL)=261.550 | | E(DIHE)=2837.993 E(IMPR)=53.578 E(VDW )=2023.451 E(ELEC)=-28305.008 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=55.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-22350.121 grad(E)=0.565 E(BOND)=716.863 E(ANGL)=261.546 | | E(DIHE)=2837.995 E(IMPR)=53.402 E(VDW )=2023.153 E(ELEC)=-28304.548 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=55.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22350.829 grad(E)=0.378 E(BOND)=716.525 E(ANGL)=261.439 | | E(DIHE)=2837.931 E(IMPR)=53.409 E(VDW )=2023.998 E(ELEC)=-28305.563 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=55.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22350.958 grad(E)=0.502 E(BOND)=716.405 E(ANGL)=261.431 | | E(DIHE)=2837.892 E(IMPR)=53.565 E(VDW )=2024.551 E(ELEC)=-28306.217 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=55.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-22351.746 grad(E)=0.474 E(BOND)=715.938 E(ANGL)=261.499 | | E(DIHE)=2837.788 E(IMPR)=53.639 E(VDW )=2025.527 E(ELEC)=-28307.529 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=55.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-22351.774 grad(E)=0.572 E(BOND)=715.878 E(ANGL)=261.545 | | E(DIHE)=2837.765 E(IMPR)=53.723 E(VDW )=2025.755 E(ELEC)=-28307.829 | | E(HARM)=0.000 E(CDIH)=6.000 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-22352.239 grad(E)=0.795 E(BOND)=715.926 E(ANGL)=261.962 | | E(DIHE)=2837.588 E(IMPR)=54.060 E(VDW )=2026.925 E(ELEC)=-28310.083 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=55.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-22352.345 grad(E)=0.529 E(BOND)=715.868 E(ANGL)=261.808 | | E(DIHE)=2837.640 E(IMPR)=53.794 E(VDW )=2026.570 E(ELEC)=-28309.407 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=55.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22352.968 grad(E)=0.435 E(BOND)=716.089 E(ANGL)=262.042 | | E(DIHE)=2837.547 E(IMPR)=53.810 E(VDW )=2027.257 E(ELEC)=-28311.086 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=55.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22353.020 grad(E)=0.565 E(BOND)=716.227 E(ANGL)=262.164 | | E(DIHE)=2837.513 E(IMPR)=53.907 E(VDW )=2027.522 E(ELEC)=-28311.724 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=55.353 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22353.430 grad(E)=0.746 E(BOND)=716.618 E(ANGL)=262.446 | | E(DIHE)=2837.455 E(IMPR)=54.075 E(VDW )=2028.439 E(ELEC)=-28313.835 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=55.323 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22353.504 grad(E)=0.512 E(BOND)=716.477 E(ANGL)=262.348 | | E(DIHE)=2837.470 E(IMPR)=53.893 E(VDW )=2028.179 E(ELEC)=-28313.242 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=55.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22354.098 grad(E)=0.351 E(BOND)=716.517 E(ANGL)=262.376 | | E(DIHE)=2837.450 E(IMPR)=53.854 E(VDW )=2028.679 E(ELEC)=-28314.341 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=55.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-22354.296 grad(E)=0.476 E(BOND)=716.695 E(ANGL)=262.493 | | E(DIHE)=2837.432 E(IMPR)=53.962 E(VDW )=2029.190 E(ELEC)=-28315.438 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=55.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-22354.926 grad(E)=0.602 E(BOND)=716.896 E(ANGL)=262.465 | | E(DIHE)=2837.435 E(IMPR)=54.125 E(VDW )=2030.177 E(ELEC)=-28317.329 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=55.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22354.931 grad(E)=0.551 E(BOND)=716.866 E(ANGL)=262.458 | | E(DIHE)=2837.434 E(IMPR)=54.080 E(VDW )=2030.095 E(ELEC)=-28317.174 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=55.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22355.439 grad(E)=0.610 E(BOND)=717.334 E(ANGL)=262.614 | | E(DIHE)=2837.483 E(IMPR)=54.163 E(VDW )=2031.024 E(ELEC)=-28319.311 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=55.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22355.460 grad(E)=0.502 E(BOND)=717.233 E(ANGL)=262.571 | | E(DIHE)=2837.474 E(IMPR)=54.088 E(VDW )=2030.868 E(ELEC)=-28318.957 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=55.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22356.051 grad(E)=0.363 E(BOND)=717.360 E(ANGL)=262.586 | | E(DIHE)=2837.503 E(IMPR)=54.044 E(VDW )=2031.544 E(ELEC)=-28320.326 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=55.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22356.115 grad(E)=0.479 E(BOND)=717.470 E(ANGL)=262.627 | | E(DIHE)=2837.518 E(IMPR)=54.133 E(VDW )=2031.858 E(ELEC)=-28320.951 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=55.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-22356.796 grad(E)=0.453 E(BOND)=717.346 E(ANGL)=262.570 | | E(DIHE)=2837.535 E(IMPR)=54.026 E(VDW )=2032.756 E(ELEC)=-28322.265 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=55.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22356.814 grad(E)=0.531 E(BOND)=717.357 E(ANGL)=262.580 | | E(DIHE)=2837.539 E(IMPR)=54.056 E(VDW )=2032.930 E(ELEC)=-28322.514 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=55.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-22357.016 grad(E)=0.944 E(BOND)=717.118 E(ANGL)=262.414 | | E(DIHE)=2837.610 E(IMPR)=54.245 E(VDW )=2033.930 E(ELEC)=-28323.582 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=55.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-22357.222 grad(E)=0.507 E(BOND)=717.175 E(ANGL)=262.457 | | E(DIHE)=2837.580 E(IMPR)=53.952 E(VDW )=2033.511 E(ELEC)=-28323.140 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=55.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22357.760 grad(E)=0.335 E(BOND)=716.928 E(ANGL)=262.178 | | E(DIHE)=2837.639 E(IMPR)=53.820 E(VDW )=2033.988 E(ELEC)=-28323.557 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=55.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22357.888 grad(E)=0.447 E(BOND)=716.838 E(ANGL)=262.021 | | E(DIHE)=2837.688 E(IMPR)=53.830 E(VDW )=2034.366 E(ELEC)=-28323.879 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=55.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-22358.395 grad(E)=0.565 E(BOND)=716.732 E(ANGL)=261.829 | | E(DIHE)=2837.706 E(IMPR)=53.930 E(VDW )=2034.955 E(ELEC)=-28324.847 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=55.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22358.395 grad(E)=0.557 E(BOND)=716.732 E(ANGL)=261.830 | | E(DIHE)=2837.706 E(IMPR)=53.924 E(VDW )=2034.946 E(ELEC)=-28324.833 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=55.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22358.911 grad(E)=0.449 E(BOND)=716.806 E(ANGL)=261.880 | | E(DIHE)=2837.737 E(IMPR)=53.848 E(VDW )=2035.488 E(ELEC)=-28326.012 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=55.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22358.911 grad(E)=0.456 E(BOND)=716.809 E(ANGL)=261.882 | | E(DIHE)=2837.737 E(IMPR)=53.852 E(VDW )=2035.497 E(ELEC)=-28326.030 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=55.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22359.407 grad(E)=0.326 E(BOND)=716.772 E(ANGL)=261.878 | | E(DIHE)=2837.798 E(IMPR)=53.793 E(VDW )=2035.830 E(ELEC)=-28326.790 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=55.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22359.516 grad(E)=0.455 E(BOND)=716.819 E(ANGL)=261.918 | | E(DIHE)=2837.847 E(IMPR)=53.876 E(VDW )=2036.081 E(ELEC)=-28327.349 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=55.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-22359.972 grad(E)=0.620 E(BOND)=716.744 E(ANGL)=261.822 | | E(DIHE)=2837.855 E(IMPR)=54.164 E(VDW )=2036.576 E(ELEC)=-28328.396 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=55.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-22360.000 grad(E)=0.492 E(BOND)=716.731 E(ANGL)=261.824 | | E(DIHE)=2837.853 E(IMPR)=54.041 E(VDW )=2036.478 E(ELEC)=-28328.193 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=55.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22360.452 grad(E)=0.493 E(BOND)=716.725 E(ANGL)=261.726 | | E(DIHE)=2837.829 E(IMPR)=54.164 E(VDW )=2036.808 E(ELEC)=-28329.011 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=55.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22360.454 grad(E)=0.462 E(BOND)=716.719 E(ANGL)=261.728 | | E(DIHE)=2837.830 E(IMPR)=54.138 E(VDW )=2036.788 E(ELEC)=-28328.962 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=55.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22360.904 grad(E)=0.453 E(BOND)=716.839 E(ANGL)=261.670 | | E(DIHE)=2837.836 E(IMPR)=54.150 E(VDW )=2037.025 E(ELEC)=-28329.783 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=55.269 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22360.910 grad(E)=0.508 E(BOND)=716.866 E(ANGL)=261.671 | | E(DIHE)=2837.836 E(IMPR)=54.181 E(VDW )=2037.057 E(ELEC)=-28329.888 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=55.269 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22361.359 grad(E)=0.424 E(BOND)=717.278 E(ANGL)=261.796 | | E(DIHE)=2837.843 E(IMPR)=54.166 E(VDW )=2037.265 E(ELEC)=-28331.088 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=55.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22361.359 grad(E)=0.418 E(BOND)=717.271 E(ANGL)=261.794 | | E(DIHE)=2837.843 E(IMPR)=54.162 E(VDW )=2037.262 E(ELEC)=-28331.071 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=55.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22361.822 grad(E)=0.288 E(BOND)=717.474 E(ANGL)=261.844 | | E(DIHE)=2837.866 E(IMPR)=54.110 E(VDW )=2037.354 E(ELEC)=-28331.786 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=55.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-22361.992 grad(E)=0.394 E(BOND)=717.818 E(ANGL)=261.981 | | E(DIHE)=2837.894 E(IMPR)=54.152 E(VDW )=2037.461 E(ELEC)=-28332.550 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=55.282 | | 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= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-22362.490 grad(E)=0.566 E(BOND)=717.574 E(ANGL)=261.844 | | E(DIHE)=2837.943 E(IMPR)=54.193 E(VDW )=2037.578 E(ELEC)=-28332.936 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=55.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22362.496 grad(E)=0.509 E(BOND)=717.582 E(ANGL)=261.847 | | E(DIHE)=2837.938 E(IMPR)=54.162 E(VDW )=2037.565 E(ELEC)=-28332.898 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=55.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22362.845 grad(E)=0.594 E(BOND)=717.359 E(ANGL)=261.678 | | E(DIHE)=2838.001 E(IMPR)=54.210 E(VDW )=2037.629 E(ELEC)=-28333.092 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=55.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22362.881 grad(E)=0.439 E(BOND)=717.389 E(ANGL)=261.703 | | E(DIHE)=2837.986 E(IMPR)=54.121 E(VDW )=2037.613 E(ELEC)=-28333.048 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=55.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22363.301 grad(E)=0.315 E(BOND)=717.343 E(ANGL)=261.667 | | E(DIHE)=2838.021 E(IMPR)=54.094 E(VDW )=2037.579 E(ELEC)=-28333.334 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=55.317 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-22363.425 grad(E)=0.448 E(BOND)=717.378 E(ANGL)=261.681 | | E(DIHE)=2838.056 E(IMPR)=54.191 E(VDW )=2037.554 E(ELEC)=-28333.594 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=55.306 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-22363.746 grad(E)=0.690 E(BOND)=717.558 E(ANGL)=261.842 | | E(DIHE)=2838.016 E(IMPR)=54.440 E(VDW )=2037.398 E(ELEC)=-28334.192 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=55.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-22363.811 grad(E)=0.473 E(BOND)=717.475 E(ANGL)=261.775 | | E(DIHE)=2838.027 E(IMPR)=54.267 E(VDW )=2037.441 E(ELEC)=-28334.019 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=55.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22364.197 grad(E)=0.413 E(BOND)=717.409 E(ANGL)=261.758 | | E(DIHE)=2837.960 E(IMPR)=54.369 E(VDW )=2037.320 E(ELEC)=-28334.182 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=55.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22364.197 grad(E)=0.413 E(BOND)=717.409 E(ANGL)=261.758 | | E(DIHE)=2837.960 E(IMPR)=54.370 E(VDW )=2037.320 E(ELEC)=-28334.183 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=55.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22364.603 grad(E)=0.287 E(BOND)=717.106 E(ANGL)=261.603 | | E(DIHE)=2837.959 E(IMPR)=54.305 E(VDW )=2037.213 E(ELEC)=-28333.977 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=55.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22364.672 grad(E)=0.386 E(BOND)=716.978 E(ANGL)=261.542 | | E(DIHE)=2837.960 E(IMPR)=54.344 E(VDW )=2037.151 E(ELEC)=-28333.848 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=55.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-22365.007 grad(E)=0.532 E(BOND)=716.692 E(ANGL)=261.446 | | E(DIHE)=2838.013 E(IMPR)=54.331 E(VDW )=2036.933 E(ELEC)=-28333.613 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=55.146 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22365.020 grad(E)=0.444 E(BOND)=716.724 E(ANGL)=261.453 | | E(DIHE)=2838.004 E(IMPR)=54.292 E(VDW )=2036.967 E(ELEC)=-28333.651 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=55.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.275 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.315 E(NOE)= 4.950 NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.932 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.222 E(NOE)= 2.468 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.374 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.234 E(NOE)= 2.738 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.275 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.315 E(NOE)= 4.950 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.238 E(NOE)= 2.836 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.901 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.954 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.154 E(NOE)= 1.185 ========== 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)= 0.871 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.981 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.932 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.222 E(NOE)= 2.468 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.642 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.192 E(NOE)= 1.835 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.374 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.234 E(NOE)= 2.738 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.218 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.108 E(NOE)= 0.578 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.585 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.135 E(NOE)= 0.913 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.620 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.100 E(NOE)= 0.505 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.169 E(NOE)= 1.433 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.690 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.170 E(NOE)= 1.442 ========== spectrum 1 restraint 183 ========== set-i-atoms 118 THR HA set-j-atoms 121 LYS HB1 R= 3.533 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.275 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.315 E(NOE)= 4.950 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.238 E(NOE)= 2.836 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.288 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 212 ========== set-i-atoms 92 MET HB2 set-j-atoms 93 PRO HA R= 3.999 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.139 E(NOE)= 0.968 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.963 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.193 E(NOE)= 1.862 ========== spectrum 1 restraint 341 ========== set-i-atoms 111 LYS HN set-j-atoms 111 LYS HG2 R= 4.483 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.163 E(NOE)= 1.330 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.645 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.584 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.575 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.562 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.194 E(NOE)= 1.883 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.574 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.632 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.152 E(NOE)= 1.163 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.334 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.411 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.171 E(NOE)= 1.458 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.530 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.245 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.165 E(NOE)= 1.361 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.277 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.197 E(NOE)= 1.941 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.541 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.191 E(NOE)= 1.820 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.711 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.141 E(NOE)= 0.996 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 33 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 33 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 33.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.274118E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.732 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.731940 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 C ) 1.472 1.525 -0.053 0.694 250.000 ( 17 C | 18 N ) 1.259 1.329 -0.070 1.231 250.000 ( 91 C | 92 N ) 1.277 1.329 -0.052 0.680 250.000 ( 97 N | 97 CA ) 1.401 1.458 -0.057 0.804 250.000 ( 105 C | 106 N ) 1.253 1.329 -0.076 1.443 250.000 ( 111 N | 111 CA ) 1.401 1.458 -0.057 0.818 250.000 ( 123 N | 123 CA ) 1.406 1.458 -0.052 0.667 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188362E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 CB ) 115.570 110.476 5.094 1.976 250.000 ( 2 C | 3 N | 3 CA ) 127.344 121.654 5.690 2.465 250.000 ( 18 N | 18 CA | 18 C ) 106.027 111.140 -5.112 1.990 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.890 109.283 -5.393 0.443 50.000 ( 31 HN | 31 N | 31 CA ) 113.752 119.237 -5.485 0.458 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.074 109.283 -6.209 0.587 50.000 ( 30 C | 31 N | 31 HN ) 124.462 119.249 5.213 0.414 50.000 ( 38 HN | 38 N | 38 CA ) 114.138 119.237 -5.098 0.396 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.138 108.724 -5.586 0.475 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.281 108.693 5.588 0.476 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.365 109.500 -6.135 0.573 50.000 ( 74 N | 74 CA | 74 C ) 105.662 111.140 -5.477 2.285 250.000 ( 74 CA | 74 CB | 74 CG ) 121.023 114.059 6.965 3.694 250.000 ( 80 CA | 80 CB | 80 HB1 ) 104.256 109.283 -5.027 0.385 50.000 ( 94 CA | 94 CB | 94 HB ) 102.142 108.278 -6.136 0.573 50.000 ( 97 HN | 97 N | 97 CA ) 114.078 119.237 -5.159 0.405 50.000 ( 104 C | 105 N | 105 HN ) 124.281 119.249 5.032 0.386 50.000 ( 106 CB | 106 CG | 106 HG1 ) 103.680 108.724 -5.044 0.387 50.000 ( 111 CB | 111 CG | 111 HG2 ) 102.895 108.724 -5.829 0.517 50.000 ( 111 CG | 111 CD | 111 HD2 ) 103.548 108.724 -5.176 0.408 50.000 ( 121 HN | 121 N | 121 CA ) 111.567 119.237 -7.670 0.896 50.000 ( 121 CA | 121 CB | 121 HB1 ) 114.288 109.283 5.005 0.381 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.442 109.283 -8.841 1.191 50.000 ( 120 C | 121 N | 121 HN ) 124.970 119.249 5.721 0.499 50.000 ( 123 HN | 123 N | 123 CA ) 111.590 119.237 -7.647 0.891 50.000 ( 122 C | 123 N | 123 HN ) 126.287 119.249 7.038 0.754 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.081 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08126 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 174.388 180.000 5.612 0.960 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 172.221 180.000 7.779 1.844 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 173.611 180.000 6.389 1.243 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.834 180.000 5.166 0.813 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -173.912 180.000 -6.088 1.129 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -170.271 180.000 -9.729 2.883 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.868 180.000 -6.132 1.146 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 172.798 180.000 7.202 1.580 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.134 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13383 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($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 6103 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6103 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 200489 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4240.812 grad(E)=2.662 E(BOND)=60.550 E(ANGL)=208.517 | | E(DIHE)=567.601 E(IMPR)=54.292 E(VDW )=-530.944 E(ELEC)=-4662.019 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=55.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 6103 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_11.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= 6103 current= 0 HEAP: maximum use= 2757422 current use= 822672 X-PLOR: total CPU time= 1147.5100 s X-PLOR: entry time at 09:26:25 11-Sep-04 X-PLOR: exit time at 09:45:32 11-Sep-04