XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:13:55 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_8.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -420.525 COOR>REMARK E-NOE_restraints: 71.3585 COOR>REMARK E-CDIH_restraints: 3.20318 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.131888E-02 COOR>REMARK RMS-CDIH_restraints: 0.533104 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 2 20 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:25:25 created by user: COOR>ATOM 1 HA MET 1 1.382 -0.144 -2.061 1.00 0.00 COOR>ATOM 2 CB MET 1 2.779 1.346 -1.417 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 21:02:10 $ X-PLOR>!$RCSfile: waterrefine8.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.129000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.875000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.542000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -48.424000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.954000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.004000 X-PLOR>evaluate ($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= 2020(MAXA= 36000) NBOND= 2025(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 148(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= 2668(MAXA= 36000) NBOND= 2457(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 364(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= 2143(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3669(MAXT= 36000) NGRP= 189(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= 2791(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 405(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= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(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= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(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= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(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= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(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= 2308(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 244(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= 2956(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 460(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= 2470(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 298(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= 3118(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 514(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= 2635(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 353(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= 3283(MAXA= 36000) NBOND= 2867(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 569(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= 2635(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 353(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= 3283(MAXA= 36000) NBOND= 2867(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2779(MAXA= 36000) NBOND= 2531(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 401(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= 3427(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 617(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= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(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= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(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= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(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= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(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= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(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= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(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= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(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= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(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= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(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= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(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= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(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= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(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= 2956(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 460(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= 3604(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 4156(MAXT= 36000) NGRP= 676(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= 3145(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 523(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= 3793(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 739(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= 3286(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 570(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= 3934(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 786(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= 3286(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 570(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= 3934(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 786(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= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(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= 4111(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 845(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= 3484(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 636(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= 4132(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 852(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= 3712(MAXA= 36000) NBOND= 3153(MAXB= 36000) NTHETA= 4192(MAXT= 36000) NGRP= 712(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= 4360(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 4408(MAXT= 36000) NGRP= 928(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= 3721(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 4195(MAXT= 36000) NGRP= 715(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= 4369(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4411(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 728(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= 4408(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4424(MAXT= 36000) NGRP= 944(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= 3934(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 786(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= 4582(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1002(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= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(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= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(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= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(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= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(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= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(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= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(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= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(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= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(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= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(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= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(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= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(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= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(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= 4126(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 850(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= 4774(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4546(MAXT= 36000) NGRP= 1066(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= 4294(MAXA= 36000) NBOND= 3541(MAXB= 36000) NTHETA= 4386(MAXT= 36000) NGRP= 906(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= 4942(MAXA= 36000) NBOND= 3973(MAXB= 36000) NTHETA= 4602(MAXT= 36000) NGRP= 1122(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= 4354(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 4406(MAXT= 36000) NGRP= 926(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= 5002(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 4622(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4354(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 4406(MAXT= 36000) NGRP= 926(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= 5002(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 4622(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4486(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4450(MAXT= 36000) NGRP= 970(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= 5134(MAXA= 36000) NBOND= 4101(MAXB= 36000) NTHETA= 4666(MAXT= 36000) NGRP= 1186(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= 4705(MAXA= 36000) NBOND= 3815(MAXB= 36000) NTHETA= 4523(MAXT= 36000) NGRP= 1043(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= 5353(MAXA= 36000) NBOND= 4247(MAXB= 36000) NTHETA= 4739(MAXT= 36000) NGRP= 1259(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= 4888(MAXA= 36000) NBOND= 3937(MAXB= 36000) NTHETA= 4584(MAXT= 36000) NGRP= 1104(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= 5536(MAXA= 36000) NBOND= 4369(MAXB= 36000) NTHETA= 4800(MAXT= 36000) NGRP= 1320(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= 4888(MAXA= 36000) NBOND= 3937(MAXB= 36000) NTHETA= 4584(MAXT= 36000) NGRP= 1104(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= 5536(MAXA= 36000) NBOND= 4369(MAXB= 36000) NTHETA= 4800(MAXT= 36000) NGRP= 1320(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= 4888(MAXA= 36000) NBOND= 3937(MAXB= 36000) NTHETA= 4584(MAXT= 36000) NGRP= 1104(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= 5536(MAXA= 36000) NBOND= 4369(MAXB= 36000) NTHETA= 4800(MAXT= 36000) NGRP= 1320(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= 5113(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4659(MAXT= 36000) NGRP= 1179(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= 5761(MAXA= 36000) NBOND= 4519(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1395(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1261(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= 6007(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1477(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= 5392(MAXA= 36000) NBOND= 4273(MAXB= 36000) NTHETA= 4752(MAXT= 36000) NGRP= 1272(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= 6040(MAXA= 36000) NBOND= 4705(MAXB= 36000) NTHETA= 4968(MAXT= 36000) NGRP= 1488(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= 5392(MAXA= 36000) NBOND= 4273(MAXB= 36000) NTHETA= 4752(MAXT= 36000) NGRP= 1272(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= 6040(MAXA= 36000) NBOND= 4705(MAXB= 36000) NTHETA= 4968(MAXT= 36000) NGRP= 1488(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= 5521(MAXA= 36000) NBOND= 4359(MAXB= 36000) NTHETA= 4795(MAXT= 36000) NGRP= 1315(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= 6169(MAXA= 36000) NBOND= 4791(MAXB= 36000) NTHETA= 5011(MAXT= 36000) NGRP= 1531(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5635(MAXA= 36000) NBOND= 4435(MAXB= 36000) NTHETA= 4833(MAXT= 36000) NGRP= 1353(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= 6283(MAXA= 36000) NBOND= 4867(MAXB= 36000) NTHETA= 5049(MAXT= 36000) NGRP= 1569(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= 5635(MAXA= 36000) NBOND= 4435(MAXB= 36000) NTHETA= 4833(MAXT= 36000) NGRP= 1353(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= 6283(MAXA= 36000) NBOND= 4867(MAXB= 36000) NTHETA= 5049(MAXT= 36000) NGRP= 1569(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= 5635(MAXA= 36000) NBOND= 4435(MAXB= 36000) NTHETA= 4833(MAXT= 36000) NGRP= 1353(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= 6283(MAXA= 36000) NBOND= 4867(MAXB= 36000) NTHETA= 5049(MAXT= 36000) NGRP= 1569(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= 5650(MAXA= 36000) NBOND= 4445(MAXB= 36000) NTHETA= 4838(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6298(MAXA= 36000) NBOND= 4877(MAXB= 36000) NTHETA= 5054(MAXT= 36000) NGRP= 1574(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4555(MAXB= 36000) NTHETA= 4893(MAXT= 36000) NGRP= 1413(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= 6463(MAXA= 36000) NBOND= 4987(MAXB= 36000) NTHETA= 5109(MAXT= 36000) NGRP= 1629(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= 5872(MAXA= 36000) NBOND= 4593(MAXB= 36000) NTHETA= 4912(MAXT= 36000) NGRP= 1432(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= 6520(MAXA= 36000) NBOND= 5025(MAXB= 36000) NTHETA= 5128(MAXT= 36000) NGRP= 1648(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= 5872(MAXA= 36000) NBOND= 4593(MAXB= 36000) NTHETA= 4912(MAXT= 36000) NGRP= 1432(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= 5872(MAXA= 36000) NBOND= 4593(MAXB= 36000) NTHETA= 4912(MAXT= 36000) NGRP= 1432(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 5872 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 2 atoms have been selected out of 5872 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5872 SELRPN: 2 atoms have been selected out of 5872 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 2 atoms have been selected out of 5872 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 3 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 6 atoms have been selected out of 5872 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 5872 SELRPN: 2 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN: 1 atoms have been selected out of 5872 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 5872 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5872 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5872 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5872 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3912 atoms have been selected out of 5872 SELRPN: 3912 atoms have been selected out of 5872 SELRPN: 3912 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5872 SELRPN: 1960 atoms have been selected out of 5872 SELRPN: 1960 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11736 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14960 exclusions, 5050 interactions(1-4) and 9910 GB exclusions NBONDS: found 561271 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11257.908 grad(E)=15.219 E(BOND)=214.216 E(ANGL)=119.993 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1020.263 E(ELEC)=-13603.529 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11347.645 grad(E)=14.209 E(BOND)=218.359 E(ANGL)=126.032 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1011.773 E(ELEC)=-13694.959 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11502.573 grad(E)=13.682 E(BOND)=315.062 E(ANGL)=263.237 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=980.217 E(ELEC)=-14052.239 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11684.602 grad(E)=12.792 E(BOND)=451.151 E(ANGL)=179.774 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=956.071 E(ELEC)=-14262.749 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11762.253 grad(E)=13.070 E(BOND)=702.319 E(ANGL)=129.757 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=929.867 E(ELEC)=-14515.346 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12019.973 grad(E)=12.756 E(BOND)=746.686 E(ANGL)=132.504 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=930.474 E(ELEC)=-14820.786 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12187.999 grad(E)=14.213 E(BOND)=1089.130 E(ANGL)=157.365 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=949.140 E(ELEC)=-15374.784 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12594.791 grad(E)=16.387 E(BOND)=922.537 E(ANGL)=230.802 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1002.752 E(ELEC)=-15742.032 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12595.877 grad(E)=16.029 E(BOND)=923.033 E(ANGL)=215.903 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=998.423 E(ELEC)=-15724.387 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13014.957 grad(E)=14.699 E(BOND)=894.821 E(ANGL)=213.643 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1056.873 E(ELEC)=-16171.444 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13018.130 grad(E)=14.333 E(BOND)=885.677 E(ANGL)=192.766 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1049.765 E(ELEC)=-16137.487 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13190.884 grad(E)=13.242 E(BOND)=620.761 E(ANGL)=166.883 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1040.991 E(ELEC)=-16010.669 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13195.869 grad(E)=12.831 E(BOND)=647.886 E(ANGL)=152.141 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1041.946 E(ELEC)=-16028.991 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13275.986 grad(E)=12.408 E(BOND)=548.554 E(ANGL)=133.170 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1038.465 E(ELEC)=-15987.324 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13293.891 grad(E)=12.686 E(BOND)=496.088 E(ANGL)=138.777 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1036.306 E(ELEC)=-15956.212 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13358.113 grad(E)=12.938 E(BOND)=425.269 E(ANGL)=223.563 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1024.070 E(ELEC)=-16022.165 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13360.497 grad(E)=12.676 E(BOND)=434.322 E(ANGL)=199.927 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1025.792 E(ELEC)=-16011.687 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13465.095 grad(E)=12.544 E(BOND)=384.685 E(ANGL)=193.834 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1019.592 E(ELEC)=-16054.356 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13559.747 grad(E)=13.350 E(BOND)=385.781 E(ANGL)=193.347 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1017.345 E(ELEC)=-16147.370 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 561312 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13788.609 grad(E)=13.616 E(BOND)=537.664 E(ANGL)=169.077 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=990.619 E(ELEC)=-16477.120 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13793.519 grad(E)=13.982 E(BOND)=579.762 E(ANGL)=180.259 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=989.066 E(ELEC)=-16533.755 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13878.547 grad(E)=13.861 E(BOND)=933.958 E(ANGL)=187.894 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=958.682 E(ELEC)=-16950.232 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13936.935 grad(E)=12.496 E(BOND)=755.269 E(ANGL)=137.568 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=967.502 E(ELEC)=-16788.424 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13985.586 grad(E)=12.316 E(BOND)=690.497 E(ANGL)=135.619 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=964.299 E(ELEC)=-16767.152 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14019.759 grad(E)=12.597 E(BOND)=617.995 E(ANGL)=141.275 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=959.268 E(ELEC)=-16729.448 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14073.475 grad(E)=13.398 E(BOND)=560.378 E(ANGL)=202.335 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=975.249 E(ELEC)=-16802.586 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14082.031 grad(E)=12.772 E(BOND)=570.799 E(ANGL)=168.805 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=970.285 E(ELEC)=-16783.069 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14168.211 grad(E)=12.738 E(BOND)=536.796 E(ANGL)=180.509 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=998.123 E(ELEC)=-16874.790 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14182.548 grad(E)=13.108 E(BOND)=540.587 E(ANGL)=199.639 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1020.412 E(ELEC)=-16934.335 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14238.713 grad(E)=13.106 E(BOND)=497.383 E(ANGL)=159.558 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1041.497 E(ELEC)=-16928.301 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14251.318 grad(E)=12.461 E(BOND)=505.853 E(ANGL)=147.181 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1034.637 E(ELEC)=-16930.139 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14299.792 grad(E)=12.319 E(BOND)=513.784 E(ANGL)=142.815 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1042.410 E(ELEC)=-16989.950 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-14384.754 grad(E)=13.002 E(BOND)=624.397 E(ANGL)=172.347 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1086.188 E(ELEC)=-17258.836 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 561831 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-14406.187 grad(E)=14.177 E(BOND)=842.627 E(ANGL)=209.592 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1168.568 E(ELEC)=-17618.123 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-14462.791 grad(E)=12.725 E(BOND)=715.269 E(ANGL)=159.422 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1125.840 E(ELEC)=-17454.472 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14549.069 grad(E)=12.481 E(BOND)=616.897 E(ANGL)=140.766 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1149.551 E(ELEC)=-17447.433 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14559.573 grad(E)=12.855 E(BOND)=584.301 E(ANGL)=146.943 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1162.029 E(ELEC)=-17443.995 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14637.202 grad(E)=12.812 E(BOND)=549.204 E(ANGL)=172.112 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1202.030 E(ELEC)=-17551.698 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-14642.360 grad(E)=12.520 E(BOND)=547.106 E(ANGL)=156.376 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1193.508 E(ELEC)=-17530.500 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14700.127 grad(E)=12.333 E(BOND)=485.624 E(ANGL)=159.773 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1174.251 E(ELEC)=-17510.924 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- 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 5872 X-PLOR> vector do (refx=x) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refy=y) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refz=z) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2283 atoms have been selected out of 5872 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5872 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5872 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5872 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5872 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5872 SELRPN: 0 atoms have been selected out of 5872 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17616 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14960 exclusions, 5050 interactions(1-4) and 9910 GB exclusions NBONDS: found 561944 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 =-14700.127 grad(E)=12.333 E(BOND)=485.624 E(ANGL)=159.773 | | E(DIHE)=914.901 E(IMPR)=1.687 E(VDW )=1174.251 E(ELEC)=-17510.924 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14713.833 grad(E)=12.090 E(BOND)=476.974 E(ANGL)=158.935 | | E(DIHE)=914.855 E(IMPR)=0.200 E(VDW )=1172.469 E(ELEC)=-17511.644 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=71.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14736.764 grad(E)=11.574 E(BOND)=460.884 E(ANGL)=157.364 | | E(DIHE)=914.765 E(IMPR)=0.198 E(VDW )=1169.038 E(ELEC)=-17513.040 | | E(HARM)=0.004 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=70.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14949.271 grad(E)=5.809 E(BOND)=331.187 E(ANGL)=142.942 | | E(DIHE)=913.543 E(IMPR)=0.203 E(VDW )=1124.969 E(ELEC)=-17532.072 | | E(HARM)=0.402 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=67.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-14987.928 grad(E)=5.782 E(BOND)=335.996 E(ANGL)=140.519 | | E(DIHE)=912.754 E(IMPR)=0.238 E(VDW )=1098.908 E(ELEC)=-17544.311 | | E(HARM)=1.002 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=64.989 | | 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-15092.647 grad(E)=4.335 E(BOND)=327.066 E(ANGL)=131.936 | | E(DIHE)=911.273 E(IMPR)=0.453 E(VDW )=1052.131 E(ELEC)=-17577.651 | | E(HARM)=1.527 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=58.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-15175.325 grad(E)=6.383 E(BOND)=402.386 E(ANGL)=129.741 | | E(DIHE)=908.372 E(IMPR)=1.365 E(VDW )=971.642 E(ELEC)=-17643.054 | | E(HARM)=3.822 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=47.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-15328.035 grad(E)=5.976 E(BOND)=457.564 E(ANGL)=130.008 | | E(DIHE)=903.014 E(IMPR)=43.026 E(VDW )=861.211 E(ELEC)=-17771.041 | | E(HARM)=11.125 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=30.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15328.037 grad(E)=5.942 E(BOND)=456.581 E(ANGL)=129.794 | | E(DIHE)=903.044 E(IMPR)=42.951 E(VDW )=861.745 E(ELEC)=-17770.323 | | E(HARM)=11.067 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=30.265 | | 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 561977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15468.944 grad(E)=5.643 E(BOND)=463.958 E(ANGL)=164.966 | | E(DIHE)=896.654 E(IMPR)=43.333 E(VDW )=779.644 E(ELEC)=-17867.480 | | E(HARM)=23.371 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=18.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15469.913 grad(E)=5.263 E(BOND)=454.620 E(ANGL)=160.903 | | E(DIHE)=897.135 E(IMPR)=43.098 E(VDW )=785.108 E(ELEC)=-17860.115 | | E(HARM)=22.212 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=18.994 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15581.341 grad(E)=4.847 E(BOND)=407.302 E(ANGL)=173.855 | | E(DIHE)=893.101 E(IMPR)=40.586 E(VDW )=745.524 E(ELEC)=-17892.940 | | E(HARM)=32.166 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=13.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15582.777 grad(E)=5.287 E(BOND)=410.736 E(ANGL)=177.351 | | E(DIHE)=892.601 E(IMPR)=40.522 E(VDW )=741.008 E(ELEC)=-17897.058 | | E(HARM)=33.658 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=13.323 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15669.081 grad(E)=5.524 E(BOND)=379.014 E(ANGL)=191.870 | | E(DIHE)=889.073 E(IMPR)=42.135 E(VDW )=706.302 E(ELEC)=-17939.072 | | E(HARM)=47.103 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=10.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-15674.304 grad(E)=4.341 E(BOND)=367.127 E(ANGL)=186.843 | | E(DIHE)=889.747 E(IMPR)=41.549 E(VDW )=712.506 E(ELEC)=-17931.016 | | E(HARM)=44.227 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=10.611 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-15755.101 grad(E)=3.045 E(BOND)=338.464 E(ANGL)=193.005 | | E(DIHE)=887.242 E(IMPR)=42.159 E(VDW )=688.802 E(ELEC)=-17973.270 | | E(HARM)=55.845 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=8.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15763.068 grad(E)=3.904 E(BOND)=345.804 E(ANGL)=199.738 | | E(DIHE)=886.182 E(IMPR)=43.137 E(VDW )=679.502 E(ELEC)=-17991.380 | | E(HARM)=61.534 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=8.334 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-15843.305 grad(E)=3.350 E(BOND)=335.767 E(ANGL)=202.453 | | E(DIHE)=883.439 E(IMPR)=47.841 E(VDW )=657.518 E(ELEC)=-18058.294 | | E(HARM)=78.082 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=7.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-15844.879 grad(E)=3.828 E(BOND)=342.678 E(ANGL)=204.489 | | E(DIHE)=883.008 E(IMPR)=48.747 E(VDW )=654.381 E(ELEC)=-18069.014 | | E(HARM)=81.057 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=7.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-15926.065 grad(E)=3.702 E(BOND)=360.252 E(ANGL)=210.059 | | E(DIHE)=879.239 E(IMPR)=53.790 E(VDW )=633.201 E(ELEC)=-18177.186 | | E(HARM)=104.565 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=7.317 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15926.102 grad(E)=3.782 E(BOND)=361.866 E(ANGL)=210.478 | | E(DIHE)=879.158 E(IMPR)=53.917 E(VDW )=632.800 E(ELEC)=-18179.540 | | E(HARM)=105.132 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=7.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-15987.555 grad(E)=3.997 E(BOND)=396.122 E(ANGL)=206.520 | | E(DIHE)=876.968 E(IMPR)=56.495 E(VDW )=625.086 E(ELEC)=-18287.412 | | E(HARM)=125.320 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=8.104 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-15990.391 grad(E)=3.239 E(BOND)=380.271 E(ANGL)=204.652 | | E(DIHE)=877.332 E(IMPR)=55.950 E(VDW )=626.105 E(ELEC)=-18268.598 | | E(HARM)=121.480 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=7.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-16040.733 grad(E)=3.072 E(BOND)=394.915 E(ANGL)=197.112 | | E(DIHE)=876.208 E(IMPR)=56.909 E(VDW )=625.560 E(ELEC)=-18338.513 | | E(HARM)=134.820 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=8.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16040.835 grad(E)=3.214 E(BOND)=397.389 E(ANGL)=197.089 | | E(DIHE)=876.157 E(IMPR)=56.971 E(VDW )=625.576 E(ELEC)=-18341.804 | | E(HARM)=135.496 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=8.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16100.478 grad(E)=2.854 E(BOND)=393.202 E(ANGL)=186.376 | | E(DIHE)=875.374 E(IMPR)=57.901 E(VDW )=629.623 E(ELEC)=-18405.619 | | E(HARM)=150.048 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=9.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16103.113 grad(E)=3.494 E(BOND)=401.106 E(ANGL)=186.147 | | E(DIHE)=875.186 E(IMPR)=58.263 E(VDW )=630.986 E(ELEC)=-18422.146 | | E(HARM)=154.195 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=9.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16169.138 grad(E)=3.378 E(BOND)=388.572 E(ANGL)=178.038 | | E(DIHE)=875.270 E(IMPR)=57.979 E(VDW )=639.947 E(ELEC)=-18492.525 | | E(HARM)=170.711 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=11.180 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16169.337 grad(E)=3.567 E(BOND)=390.401 E(ANGL)=178.319 | | E(DIHE)=875.278 E(IMPR)=58.006 E(VDW )=640.569 E(ELEC)=-18496.619 | | E(HARM)=171.783 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=11.269 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16215.760 grad(E)=3.892 E(BOND)=391.503 E(ANGL)=189.211 | | E(DIHE)=874.481 E(IMPR)=56.049 E(VDW )=647.300 E(ELEC)=-18579.850 | | E(HARM)=191.373 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=12.353 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-16220.238 grad(E)=2.916 E(BOND)=380.172 E(ANGL)=183.843 | | E(DIHE)=874.664 E(IMPR)=56.357 E(VDW )=645.402 E(ELEC)=-18560.770 | | E(HARM)=186.497 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=12.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16264.141 grad(E)=2.322 E(BOND)=361.879 E(ANGL)=182.309 | | E(DIHE)=873.609 E(IMPR)=56.045 E(VDW )=651.399 E(ELEC)=-18599.894 | | E(HARM)=196.733 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=12.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16267.947 grad(E)=3.020 E(BOND)=365.085 E(ANGL)=183.588 | | E(DIHE)=873.202 E(IMPR)=56.055 E(VDW )=654.040 E(ELEC)=-18615.306 | | E(HARM)=201.115 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=12.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-16316.427 grad(E)=3.041 E(BOND)=352.841 E(ANGL)=184.436 | | E(DIHE)=871.300 E(IMPR)=55.450 E(VDW )=665.485 E(ELEC)=-18679.720 | | E(HARM)=218.934 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=12.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16316.438 grad(E)=3.087 E(BOND)=353.199 E(ANGL)=184.570 | | E(DIHE)=871.272 E(IMPR)=55.450 E(VDW )=665.674 E(ELEC)=-18680.703 | | E(HARM)=219.227 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=12.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16365.009 grad(E)=3.131 E(BOND)=365.405 E(ANGL)=190.583 | | E(DIHE)=868.800 E(IMPR)=55.130 E(VDW )=672.302 E(ELEC)=-18772.627 | | E(HARM)=238.882 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=11.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-16365.011 grad(E)=3.150 E(BOND)=365.684 E(ANGL)=190.676 | | E(DIHE)=868.786 E(IMPR)=55.132 E(VDW )=672.350 E(ELEC)=-18773.184 | | E(HARM)=239.010 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=11.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16409.528 grad(E)=3.058 E(BOND)=394.853 E(ANGL)=197.120 | | E(DIHE)=866.638 E(IMPR)=54.529 E(VDW )=679.726 E(ELEC)=-18873.914 | | E(HARM)=256.859 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=11.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16409.856 grad(E)=2.815 E(BOND)=389.702 E(ANGL)=195.930 | | E(DIHE)=866.807 E(IMPR)=54.541 E(VDW )=679.046 E(ELEC)=-18865.932 | | E(HARM)=255.327 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=11.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-16448.195 grad(E)=2.664 E(BOND)=401.027 E(ANGL)=198.137 | | E(DIHE)=865.766 E(IMPR)=53.420 E(VDW )=686.988 E(ELEC)=-18935.656 | | E(HARM)=269.044 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=11.402 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17616 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16717.240 grad(E)=2.771 E(BOND)=401.027 E(ANGL)=198.137 | | E(DIHE)=865.766 E(IMPR)=53.420 E(VDW )=686.988 E(ELEC)=-18935.656 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=11.402 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16726.125 grad(E)=2.207 E(BOND)=393.912 E(ANGL)=196.618 | | E(DIHE)=865.622 E(IMPR)=53.638 E(VDW )=686.779 E(ELEC)=-18935.572 | | E(HARM)=0.005 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=11.356 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-16739.635 grad(E)=2.173 E(BOND)=384.513 E(ANGL)=192.968 | | E(DIHE)=865.130 E(IMPR)=54.407 E(VDW )=686.112 E(ELEC)=-18935.279 | | E(HARM)=0.105 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=11.204 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16761.152 grad(E)=1.648 E(BOND)=368.469 E(ANGL)=187.352 | | E(DIHE)=864.668 E(IMPR)=54.994 E(VDW )=685.414 E(ELEC)=-18934.948 | | E(HARM)=0.282 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=11.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16771.013 grad(E)=2.490 E(BOND)=360.814 E(ANGL)=183.651 | | E(DIHE)=864.095 E(IMPR)=55.898 E(VDW )=684.773 E(ELEC)=-18934.536 | | E(HARM)=0.752 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=10.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16802.499 grad(E)=2.550 E(BOND)=349.207 E(ANGL)=181.188 | | E(DIHE)=863.305 E(IMPR)=59.262 E(VDW )=681.194 E(ELEC)=-18952.182 | | E(HARM)=2.413 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=10.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16802.499 grad(E)=2.558 E(BOND)=349.239 E(ANGL)=181.205 | | E(DIHE)=863.303 E(IMPR)=59.275 E(VDW )=681.184 E(ELEC)=-18952.242 | | E(HARM)=2.420 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=10.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-16836.874 grad(E)=2.200 E(BOND)=354.567 E(ANGL)=191.601 | | E(DIHE)=861.947 E(IMPR)=62.715 E(VDW )=673.336 E(ELEC)=-18999.572 | | E(HARM)=5.420 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=10.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16837.141 grad(E)=2.397 E(BOND)=357.110 E(ANGL)=193.303 | | E(DIHE)=861.822 E(IMPR)=63.103 E(VDW )=672.669 E(ELEC)=-19004.123 | | E(HARM)=5.790 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=10.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16864.828 grad(E)=2.529 E(BOND)=378.183 E(ANGL)=205.152 | | E(DIHE)=860.310 E(IMPR)=67.469 E(VDW )=669.900 E(ELEC)=-19067.987 | | E(HARM)=10.292 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=10.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16865.016 grad(E)=2.336 E(BOND)=374.938 E(ANGL)=203.858 | | E(DIHE)=860.422 E(IMPR)=67.109 E(VDW )=670.053 E(ELEC)=-19063.153 | | E(HARM)=9.891 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=10.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16896.132 grad(E)=2.045 E(BOND)=384.739 E(ANGL)=212.495 | | E(DIHE)=859.080 E(IMPR)=70.620 E(VDW )=672.524 E(ELEC)=-19122.569 | | E(HARM)=15.232 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=10.266 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16897.202 grad(E)=2.443 E(BOND)=391.130 E(ANGL)=215.470 | | E(DIHE)=858.784 E(IMPR)=71.472 E(VDW )=673.258 E(ELEC)=-19135.887 | | E(HARM)=16.635 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=10.238 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16924.082 grad(E)=2.687 E(BOND)=403.692 E(ANGL)=233.703 | | E(DIHE)=856.450 E(IMPR)=74.791 E(VDW )=678.573 E(ELEC)=-19209.140 | | E(HARM)=25.856 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=10.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-16924.841 grad(E)=2.285 E(BOND)=398.484 E(ANGL)=230.382 | | E(DIHE)=856.777 E(IMPR)=74.291 E(VDW )=677.682 E(ELEC)=-19198.680 | | E(HARM)=24.378 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=10.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-16955.160 grad(E)=2.237 E(BOND)=394.144 E(ANGL)=240.104 | | E(DIHE)=855.437 E(IMPR)=75.608 E(VDW )=683.272 E(ELEC)=-19248.307 | | E(HARM)=32.582 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=9.936 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16957.301 grad(E)=2.889 E(BOND)=398.543 E(ANGL)=244.898 | | E(DIHE)=854.986 E(IMPR)=76.114 E(VDW )=685.451 E(ELEC)=-19265.567 | | E(HARM)=35.805 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=9.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-17000.412 grad(E)=2.281 E(BOND)=387.223 E(ANGL)=254.685 | | E(DIHE)=853.534 E(IMPR)=76.662 E(VDW )=694.865 E(ELEC)=-19330.264 | | E(HARM)=49.713 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=9.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.648 grad(E)=3.050 E(BOND)=392.244 E(ANGL)=262.597 | | E(DIHE)=852.855 E(IMPR)=77.050 E(VDW )=700.169 E(ELEC)=-19362.480 | | E(HARM)=57.673 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=9.925 | | E(COUP)=0.000 E(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 =-17051.098 grad(E)=3.209 E(BOND)=385.734 E(ANGL)=279.127 | | E(DIHE)=850.819 E(IMPR)=76.832 E(VDW )=718.133 E(ELEC)=-19459.395 | | E(HARM)=84.823 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=10.387 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17051.249 grad(E)=3.036 E(BOND)=384.201 E(ANGL)=277.821 | | E(DIHE)=850.926 E(IMPR)=76.829 E(VDW )=717.042 E(ELEC)=-19454.052 | | E(HARM)=83.170 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=10.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17103.442 grad(E)=2.808 E(BOND)=379.825 E(ANGL)=278.932 | | E(DIHE)=849.313 E(IMPR)=75.459 E(VDW )=737.790 E(ELEC)=-19549.721 | | E(HARM)=112.688 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=10.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17104.745 grad(E)=3.267 E(BOND)=385.017 E(ANGL)=280.313 | | E(DIHE)=849.020 E(IMPR)=75.274 E(VDW )=742.013 E(ELEC)=-19567.663 | | E(HARM)=118.797 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=11.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17158.405 grad(E)=3.015 E(BOND)=395.444 E(ANGL)=272.848 | | E(DIHE)=847.070 E(IMPR)=74.520 E(VDW )=769.896 E(ELEC)=-19692.385 | | E(HARM)=160.426 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=12.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17158.406 grad(E)=3.021 E(BOND)=395.543 E(ANGL)=272.850 | | E(DIHE)=847.066 E(IMPR)=74.519 E(VDW )=769.956 E(ELEC)=-19692.638 | | E(HARM)=160.518 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=12.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17206.686 grad(E)=2.710 E(BOND)=401.788 E(ANGL)=267.314 | | E(DIHE)=845.196 E(IMPR)=75.144 E(VDW )=791.127 E(ELEC)=-19801.788 | | E(HARM)=199.966 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=12.760 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17206.825 grad(E)=2.857 E(BOND)=404.020 E(ANGL)=267.441 | | E(DIHE)=845.092 E(IMPR)=75.213 E(VDW )=792.411 E(ELEC)=-19808.035 | | E(HARM)=202.382 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=12.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17242.073 grad(E)=2.996 E(BOND)=421.464 E(ANGL)=264.179 | | E(DIHE)=842.890 E(IMPR)=75.607 E(VDW )=808.159 E(ELEC)=-19912.217 | | E(HARM)=242.321 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=13.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17243.346 grad(E)=2.489 E(BOND)=413.760 E(ANGL)=263.546 | | E(DIHE)=843.227 E(IMPR)=75.488 E(VDW )=805.495 E(ELEC)=-19895.741 | | E(HARM)=235.696 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=13.407 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17271.924 grad(E)=2.293 E(BOND)=418.137 E(ANGL)=258.642 | | E(DIHE)=841.837 E(IMPR)=75.882 E(VDW )=813.535 E(ELEC)=-19957.424 | | E(HARM)=261.255 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=13.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17271.967 grad(E)=2.380 E(BOND)=419.130 E(ANGL)=258.615 | | E(DIHE)=841.783 E(IMPR)=75.906 E(VDW )=813.883 E(ELEC)=-19959.892 | | E(HARM)=262.319 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=13.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17303.616 grad(E)=2.008 E(BOND)=408.222 E(ANGL)=253.576 | | E(DIHE)=840.225 E(IMPR)=75.810 E(VDW )=821.562 E(ELEC)=-20006.103 | | E(HARM)=286.480 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=14.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17305.080 grad(E)=2.449 E(BOND)=410.046 E(ANGL)=253.705 | | E(DIHE)=839.823 E(IMPR)=75.858 E(VDW )=823.821 E(ELEC)=-20018.458 | | E(HARM)=293.245 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=14.443 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17329.490 grad(E)=2.659 E(BOND)=394.676 E(ANGL)=252.836 | | E(DIHE)=837.680 E(IMPR)=76.535 E(VDW )=837.260 E(ELEC)=-20070.850 | | E(HARM)=323.975 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=15.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-17331.344 grad(E)=2.054 E(BOND)=392.991 E(ANGL)=251.729 | | E(DIHE)=838.119 E(IMPR)=76.316 E(VDW )=834.254 E(ELEC)=-20059.844 | | E(HARM)=317.281 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=15.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17348.309 grad(E)=1.932 E(BOND)=386.401 E(ANGL)=251.701 | | E(DIHE)=837.297 E(IMPR)=76.692 E(VDW )=841.566 E(ELEC)=-20092.011 | | E(HARM)=332.961 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=15.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-17348.372 grad(E)=1.826 E(BOND)=385.997 E(ANGL)=251.558 | | E(DIHE)=837.343 E(IMPR)=76.661 E(VDW )=841.127 E(ELEC)=-20090.165 | | E(HARM)=332.036 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=15.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17366.492 grad(E)=1.574 E(BOND)=386.876 E(ANGL)=251.564 | | E(DIHE)=836.374 E(IMPR)=77.124 E(VDW )=843.341 E(ELEC)=-20120.673 | | E(HARM)=342.099 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=15.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17368.869 grad(E)=2.170 E(BOND)=392.449 E(ANGL)=252.750 | | E(DIHE)=835.883 E(IMPR)=77.428 E(VDW )=844.623 E(ELEC)=-20136.437 | | E(HARM)=347.512 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=14.975 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17392.096 grad(E)=1.829 E(BOND)=404.154 E(ANGL)=256.745 | | E(DIHE)=834.091 E(IMPR)=78.576 E(VDW )=845.447 E(ELEC)=-20189.443 | | E(HARM)=362.023 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=14.165 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5872 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5872 atoms have been selected out of 5872 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2283 atoms have been selected out of 5872 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37405 -28.44366 -6.68325 velocity [A/ps] : 0.00521 -0.00826 0.00155 ang. mom. [amu A/ps] : -20604.99642 -19955.89093 79713.50995 kin. ener. [Kcal/mol] : 0.03431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37405 -28.44366 -6.68325 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)=-16027.498 E(kin)=1726.621 temperature=98.646 | | Etotal =-17754.119 grad(E)=1.914 E(BOND)=404.154 E(ANGL)=256.745 | | E(DIHE)=834.091 E(IMPR)=78.576 E(VDW )=845.447 E(ELEC)=-20189.443 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=14.165 | | 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 564148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14430.888 E(kin)=1572.800 temperature=89.858 | | Etotal =-16003.688 grad(E)=16.023 E(BOND)=900.098 E(ANGL)=640.491 | | E(DIHE)=830.802 E(IMPR)=97.340 E(VDW )=807.466 E(ELEC)=-19893.433 | | E(HARM)=587.355 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=22.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15019.683 E(kin)=1493.908 temperature=85.351 | | Etotal =-16513.591 grad(E)=13.419 E(BOND)=734.072 E(ANGL)=528.783 | | E(DIHE)=832.050 E(IMPR)=88.617 E(VDW )=878.307 E(ELEC)=-20043.984 | | E(HARM)=446.582 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=17.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=506.635 E(kin)=180.878 temperature=10.334 | | Etotal =408.485 grad(E)=2.360 E(BOND)=96.025 E(ANGL)=86.687 | | E(DIHE)=2.530 E(IMPR)=4.998 E(VDW )=43.430 E(ELEC)=105.577 | | E(HARM)=203.689 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=1.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14651.765 E(kin)=1772.820 temperature=101.286 | | Etotal =-16424.584 grad(E)=15.414 E(BOND)=737.534 E(ANGL)=616.382 | | E(DIHE)=827.846 E(IMPR)=91.984 E(VDW )=921.245 E(ELEC)=-20180.554 | | E(HARM)=541.664 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=15.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14516.568 E(kin)=1794.273 temperature=102.511 | | Etotal =-16310.841 grad(E)=14.573 E(BOND)=777.774 E(ANGL)=576.424 | | E(DIHE)=828.933 E(IMPR)=95.277 E(VDW )=871.584 E(ELEC)=-20084.750 | | E(HARM)=600.598 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=19.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.225 E(kin)=120.245 temperature=6.870 | | Etotal =140.192 grad(E)=1.606 E(BOND)=82.579 E(ANGL)=64.605 | | E(DIHE)=1.758 E(IMPR)=1.331 E(VDW )=31.106 E(ELEC)=86.647 | | E(HARM)=33.495 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=3.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14768.126 E(kin)=1644.090 temperature=93.931 | | Etotal =-16412.216 grad(E)=13.996 E(BOND)=755.923 E(ANGL)=552.603 | | E(DIHE)=830.491 E(IMPR)=91.947 E(VDW )=874.946 E(ELEC)=-20064.367 | | E(HARM)=523.590 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=18.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=440.796 E(kin)=214.808 temperature=12.273 | | Etotal =321.767 grad(E)=2.099 E(BOND)=92.182 E(ANGL)=80.073 | | E(DIHE)=2.679 E(IMPR)=4.946 E(VDW )=37.923 E(ELEC)=98.704 | | E(HARM)=165.033 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=2.865 | | 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 564380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14660.834 E(kin)=1840.893 temperature=105.175 | | Etotal =-16501.727 grad(E)=13.312 E(BOND)=754.911 E(ANGL)=520.969 | | E(DIHE)=835.429 E(IMPR)=92.736 E(VDW )=844.419 E(ELEC)=-20110.761 | | E(HARM)=542.929 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=14.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14658.274 E(kin)=1753.992 temperature=100.210 | | Etotal =-16412.265 grad(E)=14.194 E(BOND)=763.028 E(ANGL)=565.437 | | E(DIHE)=831.149 E(IMPR)=89.338 E(VDW )=881.906 E(ELEC)=-20104.195 | | E(HARM)=537.614 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=19.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.351 E(kin)=99.785 temperature=5.701 | | Etotal =96.301 grad(E)=1.335 E(BOND)=75.078 E(ANGL)=45.983 | | E(DIHE)=2.765 E(IMPR)=1.746 E(VDW )=17.993 E(ELEC)=34.208 | | E(HARM)=6.452 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=2.250 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14731.508 E(kin)=1680.724 temperature=96.024 | | Etotal =-16412.233 grad(E)=14.062 E(BOND)=758.292 E(ANGL)=556.881 | | E(DIHE)=830.711 E(IMPR)=91.077 E(VDW )=877.266 E(ELEC)=-20077.643 | | E(HARM)=528.265 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=18.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=363.709 E(kin)=191.741 temperature=10.955 | | Etotal =268.540 grad(E)=1.882 E(BOND)=86.921 E(ANGL)=70.823 | | E(DIHE)=2.726 E(IMPR)=4.340 E(VDW )=32.825 E(ELEC)=85.074 | | E(HARM)=134.962 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=2.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14734.038 E(kin)=1690.879 temperature=96.604 | | Etotal =-16424.917 grad(E)=14.471 E(BOND)=778.103 E(ANGL)=562.749 | | E(DIHE)=837.298 E(IMPR)=92.851 E(VDW )=901.461 E(ELEC)=-20162.707 | | E(HARM)=543.257 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=17.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14710.093 E(kin)=1760.798 temperature=100.599 | | Etotal =-16470.891 grad(E)=14.124 E(BOND)=746.639 E(ANGL)=551.247 | | E(DIHE)=838.077 E(IMPR)=93.167 E(VDW )=864.547 E(ELEC)=-20123.200 | | E(HARM)=535.311 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=18.982 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.810 E(kin)=69.461 temperature=3.968 | | Etotal =65.540 grad(E)=0.758 E(BOND)=56.619 E(ANGL)=29.529 | | E(DIHE)=1.433 E(IMPR)=0.881 E(VDW )=27.764 E(ELEC)=43.707 | | E(HARM)=11.122 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=2.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14726.154 E(kin)=1700.743 temperature=97.168 | | Etotal =-16426.897 grad(E)=14.077 E(BOND)=755.378 E(ANGL)=555.473 | | E(DIHE)=832.552 E(IMPR)=91.600 E(VDW )=874.086 E(ELEC)=-20089.032 | | E(HARM)=530.026 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=18.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=315.258 E(kin)=173.153 temperature=9.893 | | Etotal =236.229 grad(E)=1.673 E(BOND)=80.581 E(ANGL)=63.133 | | E(DIHE)=4.032 E(IMPR)=3.891 E(VDW )=32.111 E(ELEC)=79.340 | | E(HARM)=117.053 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37763 -28.43926 -6.68319 velocity [A/ps] : -0.00987 -0.01919 -0.00823 ang. mom. [amu A/ps] : -79802.19306 46183.18083 90880.75980 kin. ener. [Kcal/mol] : 0.18724 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: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2283 atoms have been selected out of 5872 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37763 -28.43926 -6.68319 velocity [A/ps] : 0.01246 0.02510 -0.01150 ang. mom. [amu A/ps] : 24368.04665 -91451.90037 67242.26964 kin. ener. [Kcal/mol] : 0.32187 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37763 -28.43926 -6.68319 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)=-13408.617 E(kin)=3559.557 temperature=203.366 | | Etotal =-16968.174 grad(E)=14.202 E(BOND)=778.103 E(ANGL)=562.749 | | E(DIHE)=837.298 E(IMPR)=92.851 E(VDW )=901.461 E(ELEC)=-20162.707 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=17.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11152.663 E(kin)=3321.690 temperature=189.776 | | Etotal =-14474.353 grad(E)=23.432 E(BOND)=1471.131 E(ANGL)=1029.640 | | E(DIHE)=824.557 E(IMPR)=101.562 E(VDW )=809.880 E(ELEC)=-19807.085 | | E(HARM)=1063.343 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=24.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12038.362 E(kin)=3132.645 temperature=178.976 | | Etotal =-15171.008 grad(E)=21.271 E(BOND)=1252.134 E(ANGL)=897.143 | | E(DIHE)=831.570 E(IMPR)=99.161 E(VDW )=933.328 E(ELEC)=-20050.972 | | E(HARM)=832.319 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=27.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=729.612 E(kin)=220.792 temperature=12.614 | | Etotal =609.927 grad(E)=1.925 E(BOND)=125.879 E(ANGL)=113.558 | | E(DIHE)=4.467 E(IMPR)=5.783 E(VDW )=73.611 E(ELEC)=137.373 | | E(HARM)=367.579 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11246.772 E(kin)=3471.386 temperature=198.329 | | Etotal =-14718.158 grad(E)=23.803 E(BOND)=1373.986 E(ANGL)=1069.255 | | E(DIHE)=829.149 E(IMPR)=107.948 E(VDW )=1025.970 E(ELEC)=-20106.151 | | E(HARM)=956.478 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=22.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11162.770 E(kin)=3522.383 temperature=201.242 | | Etotal =-14685.153 grad(E)=22.745 E(BOND)=1364.358 E(ANGL)=997.882 | | E(DIHE)=826.738 E(IMPR)=106.675 E(VDW )=900.945 E(ELEC)=-19897.269 | | E(HARM)=983.870 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=24.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.711 E(kin)=125.087 temperature=7.147 | | Etotal =130.670 grad(E)=1.151 E(BOND)=88.972 E(ANGL)=77.733 | | E(DIHE)=2.395 E(IMPR)=2.843 E(VDW )=67.577 E(ELEC)=113.853 | | E(HARM)=18.891 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=1.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11600.566 E(kin)=3327.514 temperature=190.109 | | Etotal =-14928.080 grad(E)=22.008 E(BOND)=1308.246 E(ANGL)=947.513 | | E(DIHE)=829.154 E(IMPR)=102.918 E(VDW )=917.136 E(ELEC)=-19974.120 | | E(HARM)=908.095 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=26.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=677.186 E(kin)=264.900 temperature=15.134 | | Etotal =503.544 grad(E)=1.749 E(BOND)=122.594 E(ANGL)=109.572 | | E(DIHE)=4.323 E(IMPR)=5.905 E(VDW )=72.490 E(ELEC)=147.727 | | E(HARM)=271.067 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=3.523 | | 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 565219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11226.138 E(kin)=3538.352 temperature=202.155 | | Etotal =-14764.491 grad(E)=22.040 E(BOND)=1337.753 E(ANGL)=948.282 | | E(DIHE)=839.415 E(IMPR)=105.693 E(VDW )=854.103 E(ELEC)=-19854.457 | | E(HARM)=970.172 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=28.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11248.091 E(kin)=3497.419 temperature=199.816 | | Etotal =-14745.510 grad(E)=22.539 E(BOND)=1350.305 E(ANGL)=981.755 | | E(DIHE)=834.407 E(IMPR)=104.426 E(VDW )=939.236 E(ELEC)=-19920.453 | | E(HARM)=934.835 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=23.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.020 E(kin)=111.251 temperature=6.356 | | Etotal =110.477 grad(E)=1.183 E(BOND)=77.924 E(ANGL)=63.250 | | E(DIHE)=5.569 E(IMPR)=2.587 E(VDW )=56.904 E(ELEC)=74.622 | | E(HARM)=20.891 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=2.068 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11483.074 E(kin)=3384.149 temperature=193.345 | | Etotal =-14867.223 grad(E)=22.185 E(BOND)=1322.266 E(ANGL)=958.927 | | E(DIHE)=830.905 E(IMPR)=103.421 E(VDW )=924.503 E(ELEC)=-19956.231 | | E(HARM)=917.008 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=25.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=577.404 E(kin)=239.420 temperature=13.679 | | Etotal =424.868 grad(E)=1.603 E(BOND)=111.520 E(ANGL)=97.970 | | E(DIHE)=5.378 E(IMPR)=5.098 E(VDW )=68.492 E(ELEC)=130.556 | | E(HARM)=222.012 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11297.548 E(kin)=3588.717 temperature=205.032 | | Etotal =-14886.266 grad(E)=21.484 E(BOND)=1277.021 E(ANGL)=936.599 | | E(DIHE)=840.892 E(IMPR)=105.861 E(VDW )=954.172 E(ELEC)=-19941.249 | | E(HARM)=908.147 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=27.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11246.050 E(kin)=3514.741 temperature=200.806 | | Etotal =-14760.791 grad(E)=22.540 E(BOND)=1342.137 E(ANGL)=979.516 | | E(DIHE)=841.056 E(IMPR)=104.635 E(VDW )=916.729 E(ELEC)=-19928.344 | | E(HARM)=950.830 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=25.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.924 E(kin)=76.648 temperature=4.379 | | Etotal =80.370 grad(E)=0.704 E(BOND)=71.036 E(ANGL)=47.594 | | E(DIHE)=1.746 E(IMPR)=4.301 E(VDW )=41.479 E(ELEC)=74.357 | | E(HARM)=22.908 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11423.818 E(kin)=3416.797 temperature=195.210 | | Etotal =-14840.615 grad(E)=22.274 E(BOND)=1327.233 E(ANGL)=964.074 | | E(DIHE)=833.443 E(IMPR)=103.724 E(VDW )=922.559 E(ELEC)=-19949.260 | | E(HARM)=925.464 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=25.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=510.623 E(kin)=218.307 temperature=12.472 | | Etotal =372.993 grad(E)=1.440 E(BOND)=103.262 E(ANGL)=88.568 | | E(DIHE)=6.464 E(IMPR)=4.939 E(VDW )=62.927 E(ELEC)=119.632 | | E(HARM)=193.165 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=3.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37784 -28.44315 -6.68450 velocity [A/ps] : -0.01059 -0.01825 -0.02313 ang. mom. [amu A/ps] : 64560.35683 73854.24264 213108.72193 kin. ener. [Kcal/mol] : 0.34384 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: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2283 atoms have been selected out of 5872 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37784 -28.44315 -6.68450 velocity [A/ps] : -0.02436 0.02345 0.01125 ang. mom. [amu A/ps] : 328300.39590 -89726.18559 10759.65498 kin. ener. [Kcal/mol] : 0.44551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37784 -28.44315 -6.68450 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)=-10503.332 E(kin)=5291.081 temperature=302.293 | | Etotal =-15794.412 grad(E)=21.056 E(BOND)=1277.021 E(ANGL)=936.599 | | E(DIHE)=840.892 E(IMPR)=105.861 E(VDW )=954.172 E(ELEC)=-19941.249 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=27.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7564.845 E(kin)=5015.458 temperature=286.546 | | Etotal =-12580.303 grad(E)=29.708 E(BOND)=2128.211 E(ANGL)=1509.315 | | E(DIHE)=852.788 E(IMPR)=128.959 E(VDW )=852.883 E(ELEC)=-19532.612 | | E(HARM)=1449.963 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=22.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8734.725 E(kin)=4769.982 temperature=272.521 | | Etotal =-13504.707 grad(E)=27.428 E(BOND)=1824.034 E(ANGL)=1313.162 | | E(DIHE)=844.273 E(IMPR)=111.685 E(VDW )=949.574 E(ELEC)=-19719.153 | | E(HARM)=1132.492 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=30.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=974.486 E(kin)=275.063 temperature=15.715 | | Etotal =828.232 grad(E)=1.887 E(BOND)=164.299 E(ANGL)=127.354 | | E(DIHE)=3.246 E(IMPR)=8.470 E(VDW )=72.993 E(ELEC)=184.734 | | E(HARM)=489.983 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=2.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7662.616 E(kin)=5295.269 temperature=302.532 | | Etotal =-12957.886 grad(E)=29.702 E(BOND)=2029.372 E(ANGL)=1491.035 | | E(DIHE)=854.641 E(IMPR)=122.309 E(VDW )=1004.646 E(ELEC)=-19814.360 | | E(HARM)=1312.366 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=34.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7573.891 E(kin)=5275.117 temperature=301.381 | | Etotal =-12849.009 grad(E)=29.083 E(BOND)=2011.922 E(ANGL)=1430.928 | | E(DIHE)=852.536 E(IMPR)=123.197 E(VDW )=918.334 E(ELEC)=-19592.657 | | E(HARM)=1370.145 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=28.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.124 E(kin)=122.818 temperature=7.017 | | Etotal =130.958 grad(E)=0.959 E(BOND)=100.463 E(ANGL)=78.983 | | E(DIHE)=2.219 E(IMPR)=2.518 E(VDW )=48.585 E(ELEC)=107.021 | | E(HARM)=30.398 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=4.507 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8154.308 E(kin)=5022.550 temperature=286.951 | | Etotal =-13176.858 grad(E)=28.256 E(BOND)=1917.978 E(ANGL)=1372.045 | | E(DIHE)=848.405 E(IMPR)=117.441 E(VDW )=933.954 E(ELEC)=-19655.905 | | E(HARM)=1251.318 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=29.367 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=901.366 E(kin)=330.397 temperature=18.876 | | Etotal =677.528 grad(E)=1.710 E(BOND)=165.436 E(ANGL)=121.227 | | E(DIHE)=4.980 E(IMPR)=8.495 E(VDW )=63.939 E(ELEC)=163.678 | | E(HARM)=366.911 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=3.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7641.622 E(kin)=5287.062 temperature=302.063 | | Etotal =-12928.684 grad(E)=28.499 E(BOND)=1918.675 E(ANGL)=1397.365 | | E(DIHE)=854.511 E(IMPR)=118.879 E(VDW )=876.455 E(ELEC)=-19485.954 | | E(HARM)=1348.568 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=33.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7712.932 E(kin)=5245.442 temperature=299.685 | | Etotal =-12958.375 grad(E)=28.848 E(BOND)=1971.219 E(ANGL)=1405.047 | | E(DIHE)=854.603 E(IMPR)=114.757 E(VDW )=936.765 E(ELEC)=-19595.096 | | E(HARM)=1312.995 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=31.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.676 E(kin)=100.645 temperature=5.750 | | Etotal =107.010 grad(E)=0.751 E(BOND)=81.309 E(ANGL)=56.366 | | E(DIHE)=2.840 E(IMPR)=2.352 E(VDW )=45.778 E(ELEC)=83.918 | | E(HARM)=19.466 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=1.537 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8007.183 E(kin)=5096.847 temperature=291.196 | | Etotal =-13104.030 grad(E)=28.453 E(BOND)=1935.725 E(ANGL)=1383.046 | | E(DIHE)=850.471 E(IMPR)=116.546 E(VDW )=934.891 E(ELEC)=-19635.636 | | E(HARM)=1271.877 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=30.226 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=765.086 E(kin)=295.282 temperature=16.870 | | Etotal =566.087 grad(E)=1.489 E(BOND)=145.188 E(ANGL)=105.349 | | E(DIHE)=5.269 E(IMPR)=7.180 E(VDW )=58.530 E(ELEC)=145.015 | | E(HARM)=301.199 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=3.520 | | 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 565166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7803.311 E(kin)=5401.045 temperature=308.575 | | Etotal =-13204.355 grad(E)=28.134 E(BOND)=1870.265 E(ANGL)=1343.023 | | E(DIHE)=857.382 E(IMPR)=119.442 E(VDW )=907.147 E(ELEC)=-19552.116 | | E(HARM)=1208.217 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=29.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7677.498 E(kin)=5281.621 temperature=301.752 | | Etotal =-12959.118 grad(E)=28.884 E(BOND)=1976.946 E(ANGL)=1398.945 | | E(DIHE)=853.596 E(IMPR)=119.199 E(VDW )=934.617 E(ELEC)=-19592.625 | | E(HARM)=1306.264 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=34.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.787 E(kin)=80.985 temperature=4.627 | | Etotal =101.843 grad(E)=0.521 E(BOND)=87.237 E(ANGL)=35.713 | | E(DIHE)=2.458 E(IMPR)=4.372 E(VDW )=28.164 E(ELEC)=63.692 | | E(HARM)=60.088 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=2.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7924.762 E(kin)=5143.041 temperature=293.835 | | Etotal =-13067.802 grad(E)=28.561 E(BOND)=1946.030 E(ANGL)=1387.021 | | E(DIHE)=851.252 E(IMPR)=117.209 E(VDW )=934.822 E(ELEC)=-19624.883 | | E(HARM)=1280.474 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=31.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=678.066 E(kin)=270.989 temperature=15.482 | | Etotal =496.861 grad(E)=1.328 E(BOND)=134.279 E(ANGL)=93.220 | | E(DIHE)=4.915 E(IMPR)=6.691 E(VDW )=52.608 E(ELEC)=130.893 | | E(HARM)=262.992 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=3.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.36971 -28.44069 -6.67799 velocity [A/ps] : 0.00807 0.00080 -0.01019 ang. mom. [amu A/ps] : 159570.34978 68903.55322 -10778.60117 kin. ener. [Kcal/mol] : 0.05951 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: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2283 atoms have been selected out of 5872 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.36971 -28.44069 -6.67799 velocity [A/ps] : 0.02859 -0.03387 0.01704 ang. mom. [amu A/ps] : 340605.78244-196583.49289-262160.52164 kin. ener. [Kcal/mol] : 0.79130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.36971 -28.44069 -6.67799 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)=-7392.577 E(kin)=7019.995 temperature=401.070 | | Etotal =-14412.573 grad(E)=27.676 E(BOND)=1870.265 E(ANGL)=1343.023 | | E(DIHE)=857.382 E(IMPR)=119.442 E(VDW )=907.147 E(ELEC)=-19552.116 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=29.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3946.517 E(kin)=6781.939 temperature=387.469 | | Etotal =-10728.456 grad(E)=34.192 E(BOND)=2627.778 E(ANGL)=1888.803 | | E(DIHE)=844.770 E(IMPR)=140.213 E(VDW )=798.557 E(ELEC)=-19010.637 | | E(HARM)=1935.246 E(CDIH)=14.804 E(NCS )=0.000 E(NOE )=32.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5455.456 E(kin)=6432.581 temperature=367.509 | | Etotal =-11888.036 grad(E)=32.016 E(BOND)=2332.389 E(ANGL)=1699.356 | | E(DIHE)=852.701 E(IMPR)=133.500 E(VDW )=916.649 E(ELEC)=-19344.891 | | E(HARM)=1476.544 E(CDIH)=12.626 E(NCS )=0.000 E(NOE )=33.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1150.285 E(kin)=260.005 temperature=14.855 | | Etotal =1036.559 grad(E)=1.534 E(BOND)=177.946 E(ANGL)=134.132 | | E(DIHE)=4.170 E(IMPR)=5.929 E(VDW )=74.963 E(ELEC)=196.183 | | E(HARM)=651.074 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=3.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4113.104 E(kin)=7007.344 temperature=400.347 | | Etotal =-11120.448 grad(E)=34.399 E(BOND)=2599.080 E(ANGL)=1904.065 | | E(DIHE)=849.025 E(IMPR)=128.716 E(VDW )=985.759 E(ELEC)=-19349.470 | | E(HARM)=1706.099 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=44.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4003.177 E(kin)=7036.149 temperature=401.993 | | Etotal =-11039.326 grad(E)=33.844 E(BOND)=2559.262 E(ANGL)=1843.641 | | E(DIHE)=845.833 E(IMPR)=134.582 E(VDW )=849.208 E(ELEC)=-19044.383 | | E(HARM)=1722.396 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=36.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.668 E(kin)=95.929 temperature=5.481 | | Etotal =116.640 grad(E)=0.649 E(BOND)=87.461 E(ANGL)=62.332 | | E(DIHE)=2.335 E(IMPR)=3.930 E(VDW )=78.644 E(ELEC)=128.075 | | E(HARM)=55.563 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=6.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4729.317 E(kin)=6734.365 temperature=384.751 | | Etotal =-11463.681 grad(E)=32.930 E(BOND)=2445.826 E(ANGL)=1771.499 | | E(DIHE)=849.267 E(IMPR)=134.041 E(VDW )=882.928 E(ELEC)=-19194.637 | | E(HARM)=1599.470 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=34.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1091.305 E(kin)=359.828 temperature=20.558 | | Etotal =850.945 grad(E)=1.491 E(BOND)=180.347 E(ANGL)=127.055 | | E(DIHE)=4.818 E(IMPR)=5.059 E(VDW )=83.900 E(ELEC)=223.655 | | E(HARM)=478.125 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=5.312 | | 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 565835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4044.065 E(kin)=6980.942 temperature=398.839 | | Etotal =-11025.007 grad(E)=33.643 E(BOND)=2563.142 E(ANGL)=1844.477 | | E(DIHE)=861.370 E(IMPR)=125.341 E(VDW )=922.156 E(ELEC)=-19151.575 | | E(HARM)=1762.242 E(CDIH)=16.921 E(NCS )=0.000 E(NOE )=30.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4105.459 E(kin)=6987.145 temperature=399.193 | | Etotal =-11092.604 grad(E)=33.708 E(BOND)=2535.941 E(ANGL)=1815.321 | | E(DIHE)=853.157 E(IMPR)=128.157 E(VDW )=940.453 E(ELEC)=-19133.780 | | E(HARM)=1722.405 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=33.393 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.008 E(kin)=72.007 temperature=4.114 | | Etotal =87.659 grad(E)=0.409 E(BOND)=69.337 E(ANGL)=49.292 | | E(DIHE)=5.780 E(IMPR)=3.433 E(VDW )=42.369 E(ELEC)=91.916 | | E(HARM)=29.060 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4521.364 E(kin)=6818.625 temperature=389.565 | | Etotal =-11339.989 grad(E)=33.189 E(BOND)=2475.864 E(ANGL)=1786.106 | | E(DIHE)=850.564 E(IMPR)=132.080 E(VDW )=902.103 E(ELEC)=-19174.351 | | E(HARM)=1640.448 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=34.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=938.734 E(kin)=319.758 temperature=18.269 | | Etotal =718.261 grad(E)=1.293 E(BOND)=158.400 E(ANGL)=109.538 | | E(DIHE)=5.475 E(IMPR)=5.356 E(VDW )=77.631 E(ELEC)=192.320 | | E(HARM)=395.022 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4153.233 E(kin)=7154.679 temperature=408.765 | | Etotal =-11307.912 grad(E)=32.513 E(BOND)=2406.895 E(ANGL)=1775.978 | | E(DIHE)=868.324 E(IMPR)=127.691 E(VDW )=891.305 E(ELEC)=-19065.471 | | E(HARM)=1650.328 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=30.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4103.604 E(kin)=7022.548 temperature=401.216 | | Etotal =-11126.153 grad(E)=33.656 E(BOND)=2518.858 E(ANGL)=1828.202 | | E(DIHE)=861.754 E(IMPR)=133.007 E(VDW )=896.246 E(ELEC)=-19112.519 | | E(HARM)=1700.517 E(CDIH)=13.787 E(NCS )=0.000 E(NOE )=33.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.918 E(kin)=65.054 temperature=3.717 | | Etotal =75.613 grad(E)=0.440 E(BOND)=88.289 E(ANGL)=53.308 | | E(DIHE)=5.925 E(IMPR)=6.921 E(VDW )=28.185 E(ELEC)=56.997 | | E(HARM)=28.610 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4416.924 E(kin)=6869.606 temperature=392.478 | | Etotal =-11286.530 grad(E)=33.306 E(BOND)=2486.613 E(ANGL)=1796.630 | | E(DIHE)=853.361 E(IMPR)=132.311 E(VDW )=900.639 E(ELEC)=-19158.893 | | E(HARM)=1655.465 E(CDIH)=13.166 E(NCS )=0.000 E(NOE )=34.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=833.153 E(kin)=292.471 temperature=16.710 | | Etotal =630.021 grad(E)=1.159 E(BOND)=145.304 E(ANGL)=100.208 | | E(DIHE)=7.398 E(IMPR)=5.801 E(VDW )=68.738 E(ELEC)=171.083 | | E(HARM)=343.384 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=4.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37103 -28.44545 -6.68630 velocity [A/ps] : -0.03133 -0.01332 0.00878 ang. mom. [amu A/ps] :-118900.03798 -55875.82735 38756.19941 kin. ener. [Kcal/mol] : 0.43366 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: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2283 atoms have been selected out of 5872 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37103 -28.44545 -6.68630 velocity [A/ps] : -0.05179 -0.01268 0.01598 ang. mom. [amu A/ps] : -82982.77112 -85929.03010-168761.99970 kin. ener. [Kcal/mol] : 1.08706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37103 -28.44545 -6.68630 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)=-4265.948 E(kin)=8692.292 temperature=496.612 | | Etotal =-12958.240 grad(E)=32.025 E(BOND)=2406.895 E(ANGL)=1775.978 | | E(DIHE)=868.324 E(IMPR)=127.691 E(VDW )=891.305 E(ELEC)=-19065.471 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=30.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-337.491 E(kin)=8493.801 temperature=485.272 | | Etotal =-8831.292 grad(E)=38.519 E(BOND)=3279.664 E(ANGL)=2299.254 | | E(DIHE)=870.450 E(IMPR)=154.675 E(VDW )=774.544 E(ELEC)=-18574.984 | | E(HARM)=2316.417 E(CDIH)=15.621 E(NCS )=0.000 E(NOE )=33.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2090.138 E(kin)=8103.943 temperature=462.998 | | Etotal =-10194.080 grad(E)=36.569 E(BOND)=2950.632 E(ANGL)=2118.287 | | E(DIHE)=867.298 E(IMPR)=137.973 E(VDW )=890.399 E(ELEC)=-18945.012 | | E(HARM)=1731.363 E(CDIH)=14.364 E(NCS )=0.000 E(NOE )=40.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1281.766 E(kin)=261.393 temperature=14.934 | | Etotal =1168.709 grad(E)=1.573 E(BOND)=212.035 E(ANGL)=153.743 | | E(DIHE)=2.841 E(IMPR)=8.406 E(VDW )=79.745 E(ELEC)=197.383 | | E(HARM)=777.456 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=8.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-362.285 E(kin)=8791.654 temperature=502.289 | | Etotal =-9153.939 grad(E)=38.762 E(BOND)=3251.456 E(ANGL)=2364.303 | | E(DIHE)=867.454 E(IMPR)=141.644 E(VDW )=1021.027 E(ELEC)=-18916.953 | | E(HARM)=2051.849 E(CDIH)=19.418 E(NCS )=0.000 E(NOE )=45.863 | | 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)=-318.366 E(kin)=8765.689 temperature=500.806 | | Etotal =-9084.056 grad(E)=38.519 E(BOND)=3218.708 E(ANGL)=2330.062 | | E(DIHE)=870.970 E(IMPR)=151.488 E(VDW )=842.146 E(ELEC)=-18601.694 | | E(HARM)=2053.146 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=37.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.085 E(kin)=96.777 temperature=5.529 | | Etotal =102.276 grad(E)=0.365 E(BOND)=101.875 E(ANGL)=51.707 | | E(DIHE)=5.376 E(IMPR)=6.714 E(VDW )=110.322 E(ELEC)=141.923 | | E(HARM)=80.948 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1204.252 E(kin)=8434.816 temperature=481.902 | | Etotal =-9639.068 grad(E)=37.544 E(BOND)=3084.670 E(ANGL)=2224.175 | | E(DIHE)=869.134 E(IMPR)=144.731 E(VDW )=866.272 E(ELEC)=-18773.353 | | E(HARM)=1892.255 E(CDIH)=14.051 E(NCS )=0.000 E(NOE )=38.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1267.800 E(kin)=385.127 temperature=22.003 | | Etotal =998.103 grad(E)=1.502 E(BOND)=213.623 E(ANGL)=156.101 | | E(DIHE)=4.675 E(IMPR)=10.175 E(VDW )=99.233 E(ELEC)=242.936 | | E(HARM)=575.658 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=6.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-516.461 E(kin)=8681.989 temperature=496.024 | | Etotal =-9198.450 grad(E)=38.248 E(BOND)=3126.271 E(ANGL)=2348.628 | | E(DIHE)=850.110 E(IMPR)=148.467 E(VDW )=796.409 E(ELEC)=-18566.310 | | E(HARM)=2039.959 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=42.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-524.970 E(kin)=8773.421 temperature=501.247 | | Etotal =-9298.391 grad(E)=38.235 E(BOND)=3168.376 E(ANGL)=2272.982 | | E(DIHE)=858.363 E(IMPR)=141.701 E(VDW )=865.715 E(ELEC)=-18689.604 | | E(HARM)=2020.342 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=48.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.889 E(kin)=98.729 temperature=5.641 | | Etotal =90.810 grad(E)=0.452 E(BOND)=83.049 E(ANGL)=61.438 | | E(DIHE)=5.423 E(IMPR)=4.903 E(VDW )=64.661 E(ELEC)=89.451 | | E(HARM)=26.106 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=3.133 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-977.825 E(kin)=8547.684 temperature=488.350 | | Etotal =-9525.509 grad(E)=37.774 E(BOND)=3112.572 E(ANGL)=2240.444 | | E(DIHE)=865.544 E(IMPR)=143.721 E(VDW )=866.086 E(ELEC)=-18745.437 | | E(HARM)=1934.950 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=42.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1084.085 E(kin)=357.225 temperature=20.409 | | Etotal =832.274 grad(E)=1.295 E(BOND)=185.147 E(ANGL)=134.285 | | E(DIHE)=7.082 E(IMPR)=8.892 E(VDW )=89.210 E(ELEC)=208.737 | | E(HARM)=474.125 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=7.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-508.184 E(kin)=8963.432 temperature=512.103 | | Etotal =-9471.616 grad(E)=37.452 E(BOND)=3065.620 E(ANGL)=2204.449 | | E(DIHE)=871.678 E(IMPR)=135.511 E(VDW )=871.422 E(ELEC)=-18597.523 | | E(HARM)=1921.757 E(CDIH)=13.649 E(NCS )=0.000 E(NOE )=41.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-493.661 E(kin)=8755.638 temperature=500.231 | | Etotal =-9249.299 grad(E)=38.254 E(BOND)=3177.563 E(ANGL)=2299.956 | | E(DIHE)=858.228 E(IMPR)=145.891 E(VDW )=823.883 E(ELEC)=-18621.034 | | E(HARM)=2011.966 E(CDIH)=12.947 E(NCS )=0.000 E(NOE )=41.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.212 E(kin)=89.995 temperature=5.142 | | Etotal =93.555 grad(E)=0.430 E(BOND)=82.612 E(ANGL)=57.140 | | E(DIHE)=5.755 E(IMPR)=5.118 E(VDW )=33.392 E(ELEC)=55.747 | | E(HARM)=33.495 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-856.784 E(kin)=8599.673 temperature=491.321 | | Etotal =-9456.457 grad(E)=37.894 E(BOND)=3128.820 E(ANGL)=2255.322 | | E(DIHE)=863.715 E(IMPR)=144.263 E(VDW )=855.536 E(ELEC)=-18714.336 | | E(HARM)=1954.204 E(CDIH)=14.099 E(NCS )=0.000 E(NOE )=41.921 | | 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 200 steps ----------------------- | E(kin)+E(total)=962.148 E(kin)=325.331 temperature=18.587 | | Etotal =732.122 grad(E)=1.161 E(BOND)=167.951 E(ANGL)=122.494 | | E(DIHE)=7.479 E(IMPR)=8.169 E(VDW )=81.127 E(ELEC)=190.675 | | E(HARM)=412.296 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=6.717 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.03853 0.03057 0.03712 ang. mom. [amu A/ps] :-160253.04197-233897.89092 -48365.19531 kin. ener. [Kcal/mol] : 1.33239 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: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5872 SELRPN: 0 atoms have been selected out of 5872 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.01743 0.01921 -0.03890 ang. mom. [amu A/ps] : -2879.23028 -80451.07222 85615.25135 kin. ener. [Kcal/mol] : 0.76695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 14960 exclusions, 5050 interactions(1-4) and 9910 GB exclusions NBONDS: found 565645 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)=-836.908 E(kin)=8813.109 temperature=503.515 | | Etotal =-9650.017 grad(E)=37.092 E(BOND)=3065.620 E(ANGL)=2204.449 | | E(DIHE)=2615.034 E(IMPR)=135.511 E(VDW )=871.422 E(ELEC)=-18597.523 | | E(HARM)=0.000 E(CDIH)=13.649 E(NCS )=0.000 E(NOE )=41.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-781.661 E(kin)=8858.469 temperature=506.106 | | Etotal =-9640.129 grad(E)=36.494 E(BOND)=2836.792 E(ANGL)=2380.978 | | E(DIHE)=2201.403 E(IMPR)=155.304 E(VDW )=782.809 E(ELEC)=-18095.758 | | E(HARM)=0.000 E(CDIH)=28.824 E(NCS )=0.000 E(NOE )=69.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-774.745 E(kin)=8743.731 temperature=499.551 | | Etotal =-9518.476 grad(E)=36.872 E(BOND)=3013.391 E(ANGL)=2371.575 | | E(DIHE)=2364.992 E(IMPR)=153.410 E(VDW )=933.275 E(ELEC)=-18428.146 | | E(HARM)=0.000 E(CDIH)=20.988 E(NCS )=0.000 E(NOE )=52.037 | | 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)=72.991 E(kin)=97.601 temperature=5.576 | | Etotal =110.795 grad(E)=0.309 E(BOND)=86.829 E(ANGL)=70.800 | | E(DIHE)=107.463 E(IMPR)=8.755 E(VDW )=106.839 E(ELEC)=178.992 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=9.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1163.944 E(kin)=8802.509 temperature=502.909 | | Etotal =-9966.453 grad(E)=36.805 E(BOND)=2862.999 E(ANGL)=2586.644 | | E(DIHE)=2062.069 E(IMPR)=173.899 E(VDW )=570.680 E(ELEC)=-18317.364 | | E(HARM)=0.000 E(CDIH)=12.445 E(NCS )=0.000 E(NOE )=82.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1024.639 E(kin)=8800.205 temperature=502.778 | | Etotal =-9824.843 grad(E)=36.604 E(BOND)=2956.570 E(ANGL)=2446.964 | | E(DIHE)=2115.910 E(IMPR)=171.175 E(VDW )=669.184 E(ELEC)=-18271.084 | | E(HARM)=0.000 E(CDIH)=14.637 E(NCS )=0.000 E(NOE )=71.801 | | 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)=115.925 E(kin)=67.975 temperature=3.884 | | Etotal =112.780 grad(E)=0.289 E(BOND)=76.493 E(ANGL)=58.073 | | E(DIHE)=44.834 E(IMPR)=7.441 E(VDW )=48.962 E(ELEC)=55.584 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=7.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-899.692 E(kin)=8771.968 temperature=501.164 | | Etotal =-9671.660 grad(E)=36.738 E(BOND)=2984.981 E(ANGL)=2409.270 | | E(DIHE)=2240.451 E(IMPR)=162.293 E(VDW )=801.230 E(ELEC)=-18349.615 | | E(HARM)=0.000 E(CDIH)=17.813 E(NCS )=0.000 E(NOE )=61.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.098 E(kin)=88.716 temperature=5.069 | | Etotal =189.638 grad(E)=0.328 E(BOND)=86.616 E(ANGL)=74.923 | | E(DIHE)=149.297 E(IMPR)=12.038 E(VDW )=156.019 E(ELEC)=154.048 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=13.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1571.669 E(kin)=8896.743 temperature=508.293 | | Etotal =-10468.411 grad(E)=36.077 E(BOND)=2732.287 E(ANGL)=2518.876 | | E(DIHE)=1980.337 E(IMPR)=196.273 E(VDW )=625.018 E(ELEC)=-18612.343 | | E(HARM)=0.000 E(CDIH)=16.723 E(NCS )=0.000 E(NOE )=74.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1422.705 E(kin)=8803.705 temperature=502.978 | | Etotal =-10226.410 grad(E)=36.269 E(BOND)=2907.436 E(ANGL)=2477.228 | | E(DIHE)=2021.130 E(IMPR)=190.642 E(VDW )=615.262 E(ELEC)=-18536.530 | | E(HARM)=0.000 E(CDIH)=17.987 E(NCS )=0.000 E(NOE )=80.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.353 E(kin)=72.683 temperature=4.153 | | Etotal =114.988 grad(E)=0.357 E(BOND)=68.289 E(ANGL)=51.304 | | E(DIHE)=24.928 E(IMPR)=9.347 E(VDW )=22.204 E(ELEC)=78.208 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=9.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1074.029 E(kin)=8782.547 temperature=501.769 | | Etotal =-9856.576 grad(E)=36.581 E(BOND)=2959.132 E(ANGL)=2431.922 | | E(DIHE)=2167.344 E(IMPR)=171.742 E(VDW )=739.240 E(ELEC)=-18411.920 | | E(HARM)=0.000 E(CDIH)=17.871 E(NCS )=0.000 E(NOE )=68.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=285.499 E(kin)=85.040 temperature=4.859 | | Etotal =311.080 grad(E)=0.404 E(BOND)=88.839 E(ANGL)=75.140 | | E(DIHE)=160.487 E(IMPR)=17.445 E(VDW )=155.170 E(ELEC)=160.073 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=14.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1677.027 E(kin)=8831.009 temperature=504.537 | | Etotal =-10508.036 grad(E)=35.749 E(BOND)=2799.193 E(ANGL)=2559.849 | | E(DIHE)=1960.478 E(IMPR)=200.668 E(VDW )=635.684 E(ELEC)=-18751.494 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=76.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1600.649 E(kin)=8762.624 temperature=500.630 | | Etotal =-10363.272 grad(E)=36.067 E(BOND)=2881.393 E(ANGL)=2489.253 | | E(DIHE)=1968.890 E(IMPR)=201.233 E(VDW )=660.281 E(ELEC)=-18658.069 | | E(HARM)=0.000 E(CDIH)=21.584 E(NCS )=0.000 E(NOE )=72.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.855 E(kin)=56.990 temperature=3.256 | | Etotal =70.059 grad(E)=0.315 E(BOND)=73.164 E(ANGL)=41.944 | | E(DIHE)=9.694 E(IMPR)=4.085 E(VDW )=27.264 E(ELEC)=57.894 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=9.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1205.684 E(kin)=8777.566 temperature=501.484 | | Etotal =-9983.250 grad(E)=36.453 E(BOND)=2939.697 E(ANGL)=2446.255 | | E(DIHE)=2117.731 E(IMPR)=179.115 E(VDW )=719.500 E(ELEC)=-18473.457 | | E(HARM)=0.000 E(CDIH)=18.799 E(NCS )=0.000 E(NOE )=69.109 | | 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 200 steps ----------------------- | E(kin)+E(total)=336.681 E(kin)=79.437 temperature=4.538 | | Etotal =349.205 grad(E)=0.444 E(BOND)=91.600 E(ANGL)=72.736 | | E(DIHE)=163.478 E(IMPR)=19.887 E(VDW )=139.331 E(ELEC)=177.245 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=13.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1957.473 E(kin)=8740.962 temperature=499.393 | | Etotal =-10698.436 grad(E)=35.742 E(BOND)=2909.834 E(ANGL)=2490.730 | | E(DIHE)=1925.742 E(IMPR)=189.634 E(VDW )=746.443 E(ELEC)=-19051.057 | | E(HARM)=0.000 E(CDIH)=21.003 E(NCS )=0.000 E(NOE )=69.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.028 E(kin)=8784.026 temperature=501.853 | | Etotal =-10575.054 grad(E)=35.891 E(BOND)=2869.714 E(ANGL)=2526.180 | | E(DIHE)=1948.206 E(IMPR)=196.833 E(VDW )=722.690 E(ELEC)=-18937.640 | | E(HARM)=0.000 E(CDIH)=21.445 E(NCS )=0.000 E(NOE )=77.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.597 E(kin)=55.147 temperature=3.151 | | Etotal =115.745 grad(E)=0.321 E(BOND)=75.649 E(ANGL)=47.836 | | E(DIHE)=13.177 E(IMPR)=3.040 E(VDW )=46.185 E(ELEC)=109.906 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=13.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1322.753 E(kin)=8778.858 temperature=501.558 | | Etotal =-10101.611 grad(E)=36.340 E(BOND)=2925.701 E(ANGL)=2462.240 | | E(DIHE)=2083.826 E(IMPR)=182.659 E(VDW )=720.138 E(ELEC)=-18566.294 | | E(HARM)=0.000 E(CDIH)=19.328 E(NCS )=0.000 E(NOE )=70.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=383.691 E(kin)=75.254 temperature=4.299 | | Etotal =395.312 grad(E)=0.478 E(BOND)=92.955 E(ANGL)=75.579 | | E(DIHE)=161.286 E(IMPR)=19.195 E(VDW )=126.328 E(ELEC)=249.044 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=14.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2014.554 E(kin)=8740.458 temperature=499.364 | | Etotal =-10755.012 grad(E)=35.394 E(BOND)=2851.183 E(ANGL)=2523.051 | | E(DIHE)=1933.117 E(IMPR)=206.178 E(VDW )=650.021 E(ELEC)=-19019.360 | | E(HARM)=0.000 E(CDIH)=22.946 E(NCS )=0.000 E(NOE )=77.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1964.875 E(kin)=8757.357 temperature=500.330 | | Etotal =-10722.232 grad(E)=35.677 E(BOND)=2837.020 E(ANGL)=2492.266 | | E(DIHE)=1924.857 E(IMPR)=199.110 E(VDW )=660.098 E(ELEC)=-18932.926 | | E(HARM)=0.000 E(CDIH)=21.356 E(NCS )=0.000 E(NOE )=75.988 | | 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)=26.332 E(kin)=49.210 temperature=2.811 | | Etotal =52.816 grad(E)=0.155 E(BOND)=65.399 E(ANGL)=39.367 | | E(DIHE)=7.029 E(IMPR)=5.001 E(VDW )=32.744 E(ELEC)=69.644 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=6.995 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1429.773 E(kin)=8775.275 temperature=501.353 | | Etotal =-10205.048 grad(E)=36.230 E(BOND)=2910.921 E(ANGL)=2467.244 | | E(DIHE)=2057.331 E(IMPR)=185.401 E(VDW )=710.132 E(ELEC)=-18627.399 | | E(HARM)=0.000 E(CDIH)=19.666 E(NCS )=0.000 E(NOE )=71.657 | | 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 300 steps ----------------------- | E(kin)+E(total)=424.340 E(kin)=72.021 temperature=4.115 | | Etotal =429.170 grad(E)=0.506 E(BOND)=94.898 E(ANGL)=71.719 | | E(DIHE)=158.731 E(IMPR)=18.677 E(VDW )=118.230 E(ELEC)=266.765 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=13.300 | | 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 600753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2206.404 E(kin)=8757.059 temperature=500.313 | | Etotal =-10963.463 grad(E)=35.427 E(BOND)=2879.538 E(ANGL)=2398.770 | | E(DIHE)=1939.989 E(IMPR)=198.116 E(VDW )=653.427 E(ELEC)=-19114.963 | | E(HARM)=0.000 E(CDIH)=17.360 E(NCS )=0.000 E(NOE )=64.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2058.544 E(kin)=8776.644 temperature=501.431 | | Etotal =-10835.187 grad(E)=35.621 E(BOND)=2827.906 E(ANGL)=2469.373 | | E(DIHE)=1930.630 E(IMPR)=202.122 E(VDW )=695.733 E(ELEC)=-19063.776 | | E(HARM)=0.000 E(CDIH)=25.358 E(NCS )=0.000 E(NOE )=77.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.858 E(kin)=64.770 temperature=3.700 | | Etotal =108.935 grad(E)=0.320 E(BOND)=74.602 E(ANGL)=43.767 | | E(DIHE)=4.133 E(IMPR)=5.625 E(VDW )=22.704 E(ELEC)=69.242 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=7.669 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1519.598 E(kin)=8775.470 temperature=501.364 | | Etotal =-10295.068 grad(E)=36.143 E(BOND)=2899.061 E(ANGL)=2467.548 | | E(DIHE)=2039.231 E(IMPR)=187.789 E(VDW )=708.075 E(ELEC)=-18689.739 | | E(HARM)=0.000 E(CDIH)=20.479 E(NCS )=0.000 E(NOE )=72.487 | | 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 350 steps ----------------------- | E(kin)+E(total)=451.215 E(kin)=71.033 temperature=4.058 | | Etotal =456.280 grad(E)=0.528 E(BOND)=96.737 E(ANGL)=68.433 | | E(DIHE)=153.507 E(IMPR)=18.378 E(VDW )=109.911 E(ELEC)=291.547 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=12.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2269.822 E(kin)=8884.466 temperature=507.592 | | Etotal =-11154.287 grad(E)=35.139 E(BOND)=2716.679 E(ANGL)=2451.184 | | E(DIHE)=1902.128 E(IMPR)=204.171 E(VDW )=676.554 E(ELEC)=-19189.459 | | E(HARM)=0.000 E(CDIH)=22.081 E(NCS )=0.000 E(NOE )=62.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.468 E(kin)=8761.289 temperature=500.554 | | Etotal =-11036.757 grad(E)=35.427 E(BOND)=2789.837 E(ANGL)=2444.221 | | E(DIHE)=1939.491 E(IMPR)=208.193 E(VDW )=638.669 E(ELEC)=-19139.987 | | E(HARM)=0.000 E(CDIH)=22.777 E(NCS )=0.000 E(NOE )=60.042 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.033 E(kin)=65.229 temperature=3.727 | | Etotal =71.352 grad(E)=0.252 E(BOND)=62.626 E(ANGL)=39.887 | | E(DIHE)=17.749 E(IMPR)=5.072 E(VDW )=41.788 E(ELEC)=56.273 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=4.725 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1614.081 E(kin)=8773.698 temperature=501.263 | | Etotal =-10387.779 grad(E)=36.053 E(BOND)=2885.408 E(ANGL)=2464.632 | | E(DIHE)=2026.763 E(IMPR)=190.340 E(VDW )=699.399 E(ELEC)=-18746.020 | | E(HARM)=0.000 E(CDIH)=20.766 E(NCS )=0.000 E(NOE )=70.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=490.805 E(kin)=70.489 temperature=4.027 | | Etotal =492.921 grad(E)=0.555 E(BOND)=99.917 E(ANGL)=66.001 | | E(DIHE)=147.466 E(IMPR)=18.555 E(VDW )=106.374 E(ELEC)=311.357 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=12.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2367.153 E(kin)=8786.616 temperature=502.001 | | Etotal =-11153.768 grad(E)=35.098 E(BOND)=2751.706 E(ANGL)=2395.264 | | E(DIHE)=1908.352 E(IMPR)=219.414 E(VDW )=619.070 E(ELEC)=-19152.326 | | E(HARM)=0.000 E(CDIH)=32.641 E(NCS )=0.000 E(NOE )=72.111 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2370.814 E(kin)=8761.894 temperature=500.589 | | Etotal =-11132.708 grad(E)=35.346 E(BOND)=2781.435 E(ANGL)=2454.541 | | E(DIHE)=1906.414 E(IMPR)=208.981 E(VDW )=646.676 E(ELEC)=-19228.991 | | E(HARM)=0.000 E(CDIH)=25.352 E(NCS )=0.000 E(NOE )=72.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.295 E(kin)=61.372 temperature=3.506 | | Etotal =58.789 grad(E)=0.209 E(BOND)=58.361 E(ANGL)=48.109 | | E(DIHE)=10.588 E(IMPR)=9.645 E(VDW )=31.138 E(ELEC)=49.507 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1698.163 E(kin)=8772.386 temperature=501.188 | | Etotal =-10470.549 grad(E)=35.975 E(BOND)=2873.856 E(ANGL)=2463.511 | | E(DIHE)=2013.391 E(IMPR)=192.411 E(VDW )=693.541 E(ELEC)=-18799.683 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=71.148 | | 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 450 steps ----------------------- | E(kin)+E(total)=520.419 E(kin)=69.634 temperature=3.978 | | Etotal =520.736 grad(E)=0.573 E(BOND)=101.589 E(ANGL)=64.337 | | E(DIHE)=144.128 E(IMPR)=18.726 E(VDW )=102.179 E(ELEC)=330.881 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=12.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2469.363 E(kin)=8739.168 temperature=499.290 | | Etotal =-11208.531 grad(E)=35.230 E(BOND)=2735.116 E(ANGL)=2545.866 | | E(DIHE)=1900.579 E(IMPR)=192.404 E(VDW )=549.822 E(ELEC)=-19224.130 | | E(HARM)=0.000 E(CDIH)=24.458 E(NCS )=0.000 E(NOE )=67.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2402.863 E(kin)=8764.200 temperature=500.720 | | Etotal =-11167.063 grad(E)=35.299 E(BOND)=2776.458 E(ANGL)=2431.854 | | E(DIHE)=1910.026 E(IMPR)=204.681 E(VDW )=567.962 E(ELEC)=-19150.575 | | E(HARM)=0.000 E(CDIH)=24.932 E(NCS )=0.000 E(NOE )=67.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.994 E(kin)=57.071 temperature=3.261 | | Etotal =70.347 grad(E)=0.218 E(BOND)=66.391 E(ANGL)=33.078 | | E(DIHE)=9.305 E(IMPR)=8.551 E(VDW )=19.722 E(ELEC)=46.421 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=8.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1768.633 E(kin)=8771.567 temperature=501.141 | | Etotal =-10540.200 grad(E)=35.907 E(BOND)=2864.116 E(ANGL)=2460.345 | | E(DIHE)=2003.055 E(IMPR)=193.638 E(VDW )=680.983 E(ELEC)=-18834.772 | | E(HARM)=0.000 E(CDIH)=21.642 E(NCS )=0.000 E(NOE )=70.793 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=537.244 E(kin)=68.526 temperature=3.915 | | Etotal =536.848 grad(E)=0.584 E(BOND)=102.873 E(ANGL)=62.650 | | E(DIHE)=140.235 E(IMPR)=18.343 E(VDW )=104.186 E(ELEC)=331.407 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=12.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2531.431 E(kin)=8656.521 temperature=494.569 | | Etotal =-11187.953 grad(E)=35.619 E(BOND)=2805.222 E(ANGL)=2448.574 | | E(DIHE)=1871.333 E(IMPR)=202.089 E(VDW )=542.319 E(ELEC)=-19153.082 | | E(HARM)=0.000 E(CDIH)=23.210 E(NCS )=0.000 E(NOE )=72.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2487.939 E(kin)=8758.410 temperature=500.390 | | Etotal =-11246.350 grad(E)=35.169 E(BOND)=2754.519 E(ANGL)=2457.776 | | E(DIHE)=1900.961 E(IMPR)=207.019 E(VDW )=582.923 E(ELEC)=-19236.610 | | E(HARM)=0.000 E(CDIH)=25.398 E(NCS )=0.000 E(NOE )=61.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.401 E(kin)=43.736 temperature=2.499 | | Etotal =54.508 grad(E)=0.192 E(BOND)=55.540 E(ANGL)=47.376 | | E(DIHE)=14.977 E(IMPR)=5.885 E(VDW )=29.257 E(ELEC)=56.835 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=9.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1834.024 E(kin)=8770.371 temperature=501.073 | | Etotal =-10604.396 grad(E)=35.840 E(BOND)=2854.153 E(ANGL)=2460.112 | | E(DIHE)=1993.773 E(IMPR)=194.854 E(VDW )=672.068 E(ELEC)=-18871.303 | | E(HARM)=0.000 E(CDIH)=21.983 E(NCS )=0.000 E(NOE )=69.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=552.504 E(kin)=66.762 temperature=3.814 | | Etotal =550.895 grad(E)=0.599 E(BOND)=104.373 E(ANGL)=61.423 | | E(DIHE)=136.967 E(IMPR)=17.995 E(VDW )=103.636 E(ELEC)=336.875 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=12.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2594.655 E(kin)=8761.681 temperature=500.577 | | Etotal =-11356.336 grad(E)=35.464 E(BOND)=2754.646 E(ANGL)=2444.626 | | E(DIHE)=1924.575 E(IMPR)=215.927 E(VDW )=617.827 E(ELEC)=-19406.609 | | E(HARM)=0.000 E(CDIH)=23.388 E(NCS )=0.000 E(NOE )=69.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2533.319 E(kin)=8761.746 temperature=500.580 | | Etotal =-11295.065 grad(E)=35.126 E(BOND)=2743.642 E(ANGL)=2420.916 | | E(DIHE)=1918.297 E(IMPR)=207.060 E(VDW )=541.865 E(ELEC)=-19212.696 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=65.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.675 E(kin)=49.861 temperature=2.849 | | Etotal =61.761 grad(E)=0.406 E(BOND)=51.690 E(ANGL)=33.954 | | E(DIHE)=19.624 E(IMPR)=6.469 E(VDW )=31.560 E(ELEC)=98.239 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1892.299 E(kin)=8769.652 temperature=501.032 | | Etotal =-10661.951 grad(E)=35.780 E(BOND)=2844.943 E(ANGL)=2456.846 | | E(DIHE)=1987.484 E(IMPR)=195.872 E(VDW )=661.218 E(ELEC)=-18899.753 | | E(HARM)=0.000 E(CDIH)=21.883 E(NCS )=0.000 E(NOE )=69.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=563.223 E(kin)=65.563 temperature=3.746 | | Etotal =561.206 grad(E)=0.618 E(BOND)=105.554 E(ANGL)=60.595 | | E(DIHE)=132.906 E(IMPR)=17.655 E(VDW )=105.940 E(ELEC)=337.246 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=11.746 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2709.457 E(kin)=8732.000 temperature=498.881 | | Etotal =-11441.457 grad(E)=35.246 E(BOND)=2798.027 E(ANGL)=2374.414 | | E(DIHE)=1930.359 E(IMPR)=201.659 E(VDW )=616.543 E(ELEC)=-19463.603 | | E(HARM)=0.000 E(CDIH)=32.836 E(NCS )=0.000 E(NOE )=68.309 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2678.156 E(kin)=8764.716 temperature=500.750 | | Etotal =-11442.872 grad(E)=35.062 E(BOND)=2726.830 E(ANGL)=2396.601 | | E(DIHE)=1920.321 E(IMPR)=209.713 E(VDW )=621.239 E(ELEC)=-19412.276 | | E(HARM)=0.000 E(CDIH)=21.618 E(NCS )=0.000 E(NOE )=73.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.844 E(kin)=53.928 temperature=3.081 | | Etotal =53.556 grad(E)=0.240 E(BOND)=38.963 E(ANGL)=38.801 | | E(DIHE)=11.485 E(IMPR)=7.344 E(VDW )=36.460 E(ELEC)=26.748 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=8.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1952.749 E(kin)=8769.273 temperature=501.010 | | Etotal =-10722.022 grad(E)=35.725 E(BOND)=2835.858 E(ANGL)=2452.211 | | E(DIHE)=1982.317 E(IMPR)=196.936 E(VDW )=658.143 E(ELEC)=-18939.177 | | E(HARM)=0.000 E(CDIH)=21.863 E(NCS )=0.000 E(NOE )=69.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=580.300 E(kin)=64.756 temperature=3.700 | | Etotal =578.142 grad(E)=0.627 E(BOND)=106.733 E(ANGL)=61.342 | | E(DIHE)=128.979 E(IMPR)=17.478 E(VDW )=102.839 E(ELEC)=351.700 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=11.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 675075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2768.146 E(kin)=8788.516 temperature=502.110 | | Etotal =-11556.661 grad(E)=34.946 E(BOND)=2715.114 E(ANGL)=2440.007 | | E(DIHE)=1945.198 E(IMPR)=215.583 E(VDW )=623.348 E(ELEC)=-19571.589 | | E(HARM)=0.000 E(CDIH)=14.379 E(NCS )=0.000 E(NOE )=61.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2767.488 E(kin)=8759.422 temperature=500.448 | | Etotal =-11526.910 grad(E)=34.960 E(BOND)=2741.260 E(ANGL)=2403.816 | | E(DIHE)=1933.591 E(IMPR)=214.030 E(VDW )=615.438 E(ELEC)=-19510.764 | | E(HARM)=0.000 E(CDIH)=18.811 E(NCS )=0.000 E(NOE )=56.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.106 E(kin)=44.134 temperature=2.521 | | Etotal =51.889 grad(E)=0.203 E(BOND)=37.652 E(ANGL)=30.459 | | E(DIHE)=12.937 E(IMPR)=7.414 E(VDW )=19.718 E(ELEC)=49.306 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=7.503 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-2010.945 E(kin)=8768.569 temperature=500.970 | | Etotal =-10779.514 grad(E)=35.670 E(BOND)=2829.101 E(ANGL)=2448.755 | | E(DIHE)=1978.837 E(IMPR)=198.157 E(VDW )=655.092 E(ELEC)=-18980.005 | | E(HARM)=0.000 E(CDIH)=21.645 E(NCS )=0.000 E(NOE )=68.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=597.349 E(kin)=63.556 temperature=3.631 | | Etotal =594.588 grad(E)=0.638 E(BOND)=106.174 E(ANGL)=60.956 | | E(DIHE)=124.967 E(IMPR)=17.521 E(VDW )=99.845 E(ELEC)=369.731 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=11.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2738.871 E(kin)=8697.361 temperature=496.902 | | Etotal =-11436.232 grad(E)=35.274 E(BOND)=2719.245 E(ANGL)=2494.653 | | E(DIHE)=1902.090 E(IMPR)=203.782 E(VDW )=550.844 E(ELEC)=-19401.971 | | E(HARM)=0.000 E(CDIH)=28.756 E(NCS )=0.000 E(NOE )=66.369 | | 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)=-2731.249 E(kin)=8746.696 temperature=499.720 | | Etotal =-11477.946 grad(E)=34.973 E(BOND)=2731.348 E(ANGL)=2422.495 | | E(DIHE)=1927.935 E(IMPR)=205.282 E(VDW )=563.440 E(ELEC)=-19419.621 | | E(HARM)=0.000 E(CDIH)=24.042 E(NCS )=0.000 E(NOE )=67.133 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.167 E(kin)=58.534 temperature=3.344 | | Etotal =68.688 grad(E)=0.368 E(BOND)=40.494 E(ANGL)=46.140 | | E(DIHE)=18.064 E(IMPR)=7.309 E(VDW )=55.422 E(ELEC)=68.268 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=10.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2058.965 E(kin)=8767.111 temperature=500.887 | | Etotal =-10826.076 grad(E)=35.624 E(BOND)=2822.584 E(ANGL)=2447.004 | | E(DIHE)=1975.443 E(IMPR)=198.632 E(VDW )=648.982 E(ELEC)=-19009.313 | | E(HARM)=0.000 E(CDIH)=21.805 E(NCS )=0.000 E(NOE )=68.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=604.515 E(kin)=63.469 temperature=3.626 | | Etotal =600.527 grad(E)=0.647 E(BOND)=105.950 E(ANGL)=60.438 | | E(DIHE)=121.485 E(IMPR)=17.124 E(VDW )=100.160 E(ELEC)=374.064 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=11.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2836.245 E(kin)=8845.241 temperature=505.351 | | Etotal =-11681.485 grad(E)=34.727 E(BOND)=2704.034 E(ANGL)=2421.984 | | E(DIHE)=1901.452 E(IMPR)=197.352 E(VDW )=464.137 E(ELEC)=-19450.851 | | E(HARM)=0.000 E(CDIH)=15.269 E(NCS )=0.000 E(NOE )=65.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2782.313 E(kin)=8766.863 temperature=500.873 | | Etotal =-11549.176 grad(E)=34.978 E(BOND)=2725.357 E(ANGL)=2461.880 | | E(DIHE)=1894.308 E(IMPR)=209.171 E(VDW )=545.245 E(ELEC)=-19470.155 | | E(HARM)=0.000 E(CDIH)=21.256 E(NCS )=0.000 E(NOE )=63.763 | | 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)=38.230 E(kin)=47.917 temperature=2.738 | | Etotal =61.220 grad(E)=0.236 E(BOND)=36.477 E(ANGL)=50.061 | | E(DIHE)=10.253 E(IMPR)=6.143 E(VDW )=33.020 E(ELEC)=35.093 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=4.726 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2104.175 E(kin)=8767.095 temperature=500.886 | | Etotal =-10871.270 grad(E)=35.584 E(BOND)=2816.507 E(ANGL)=2447.934 | | E(DIHE)=1970.372 E(IMPR)=199.291 E(VDW )=642.499 E(ELEC)=-19038.115 | | E(HARM)=0.000 E(CDIH)=21.771 E(NCS )=0.000 E(NOE )=68.472 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=611.022 E(kin)=62.610 temperature=3.577 | | Etotal =607.424 grad(E)=0.649 E(BOND)=105.645 E(ANGL)=59.951 | | E(DIHE)=119.283 E(IMPR)=16.845 E(VDW )=100.517 E(ELEC)=379.077 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=11.483 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2886.954 E(kin)=8833.643 temperature=504.688 | | Etotal =-11720.597 grad(E)=34.602 E(BOND)=2652.406 E(ANGL)=2311.161 | | E(DIHE)=1870.952 E(IMPR)=204.599 E(VDW )=515.341 E(ELEC)=-19362.045 | | E(HARM)=0.000 E(CDIH)=32.890 E(NCS )=0.000 E(NOE )=54.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2866.544 E(kin)=8757.272 temperature=500.325 | | Etotal =-11623.816 grad(E)=34.879 E(BOND)=2706.829 E(ANGL)=2392.098 | | E(DIHE)=1892.966 E(IMPR)=201.793 E(VDW )=530.684 E(ELEC)=-19427.910 | | E(HARM)=0.000 E(CDIH)=23.853 E(NCS )=0.000 E(NOE )=55.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.705 E(kin)=56.977 temperature=3.255 | | Etotal =59.999 grad(E)=0.369 E(BOND)=39.580 E(ANGL)=42.884 | | E(DIHE)=11.676 E(IMPR)=5.259 E(VDW )=27.801 E(ELEC)=44.518 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=4.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2149.020 E(kin)=8766.518 temperature=500.853 | | Etotal =-10915.537 grad(E)=35.542 E(BOND)=2810.056 E(ANGL)=2444.649 | | E(DIHE)=1965.819 E(IMPR)=199.438 E(VDW )=635.921 E(ELEC)=-19061.045 | | E(HARM)=0.000 E(CDIH)=21.893 E(NCS )=0.000 E(NOE )=67.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=619.342 E(kin)=62.335 temperature=3.561 | | Etotal =615.488 grad(E)=0.657 E(BOND)=106.125 E(ANGL)=60.527 | | E(DIHE)=117.180 E(IMPR)=16.403 E(VDW )=101.227 E(ELEC)=379.177 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=11.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2915.612 E(kin)=8769.440 temperature=501.020 | | Etotal =-11685.052 grad(E)=34.517 E(BOND)=2670.147 E(ANGL)=2412.874 | | E(DIHE)=1861.626 E(IMPR)=201.035 E(VDW )=466.595 E(ELEC)=-19388.034 | | E(HARM)=0.000 E(CDIH)=24.236 E(NCS )=0.000 E(NOE )=66.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2882.375 E(kin)=8752.812 temperature=500.070 | | Etotal =-11635.187 grad(E)=34.858 E(BOND)=2704.450 E(ANGL)=2408.644 | | E(DIHE)=1882.666 E(IMPR)=206.170 E(VDW )=495.279 E(ELEC)=-19417.644 | | E(HARM)=0.000 E(CDIH)=24.234 E(NCS )=0.000 E(NOE )=61.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.323 E(kin)=48.230 temperature=2.756 | | Etotal =53.479 grad(E)=0.403 E(BOND)=37.488 E(ANGL)=41.605 | | E(DIHE)=11.859 E(IMPR)=5.256 E(VDW )=23.550 E(ELEC)=26.665 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=4.863 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2189.762 E(kin)=8765.756 temperature=500.809 | | Etotal =-10955.518 grad(E)=35.504 E(BOND)=2804.189 E(ANGL)=2442.649 | | E(DIHE)=1961.199 E(IMPR)=199.812 E(VDW )=628.108 E(ELEC)=-19080.856 | | E(HARM)=0.000 E(CDIH)=22.023 E(NCS )=0.000 E(NOE )=67.358 | | 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 900 steps ----------------------- | E(kin)+E(total)=624.902 E(kin)=61.716 temperature=3.526 | | Etotal =620.574 grad(E)=0.664 E(BOND)=106.301 E(ANGL)=60.201 | | E(DIHE)=115.495 E(IMPR)=16.063 E(VDW )=103.665 E(ELEC)=377.490 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=11.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2866.057 E(kin)=8805.097 temperature=503.057 | | Etotal =-11671.154 grad(E)=34.435 E(BOND)=2654.831 E(ANGL)=2409.244 | | E(DIHE)=1879.096 E(IMPR)=206.993 E(VDW )=593.835 E(ELEC)=-19514.597 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=85.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2907.673 E(kin)=8747.071 temperature=499.742 | | Etotal =-11654.744 grad(E)=34.811 E(BOND)=2696.805 E(ANGL)=2438.510 | | E(DIHE)=1860.708 E(IMPR)=208.814 E(VDW )=485.711 E(ELEC)=-19439.591 | | E(HARM)=0.000 E(CDIH)=21.886 E(NCS )=0.000 E(NOE )=72.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.635 E(kin)=50.203 temperature=2.868 | | Etotal =61.116 grad(E)=0.239 E(BOND)=46.874 E(ANGL)=40.432 | | E(DIHE)=9.246 E(IMPR)=8.740 E(VDW )=51.681 E(ELEC)=53.213 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2227.547 E(kin)=8764.773 temperature=500.753 | | Etotal =-10992.319 grad(E)=35.468 E(BOND)=2798.537 E(ANGL)=2442.431 | | E(DIHE)=1955.910 E(IMPR)=200.286 E(VDW )=620.613 E(ELEC)=-19099.736 | | E(HARM)=0.000 E(CDIH)=22.016 E(NCS )=0.000 E(NOE )=67.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=629.065 E(kin)=61.307 temperature=3.503 | | Etotal =624.034 grad(E)=0.667 E(BOND)=106.751 E(ANGL)=59.332 | | E(DIHE)=114.652 E(IMPR)=15.890 E(VDW )=106.454 E(ELEC)=376.251 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=11.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2890.833 E(kin)=8818.506 temperature=503.823 | | Etotal =-11709.339 grad(E)=34.789 E(BOND)=2714.064 E(ANGL)=2376.388 | | E(DIHE)=1860.173 E(IMPR)=207.303 E(VDW )=420.419 E(ELEC)=-19367.021 | | E(HARM)=0.000 E(CDIH)=15.360 E(NCS )=0.000 E(NOE )=63.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2885.831 E(kin)=8756.744 temperature=500.295 | | Etotal =-11642.574 grad(E)=34.790 E(BOND)=2695.203 E(ANGL)=2403.929 | | E(DIHE)=1867.809 E(IMPR)=212.075 E(VDW )=517.085 E(ELEC)=-19432.525 | | E(HARM)=0.000 E(CDIH)=22.736 E(NCS )=0.000 E(NOE )=71.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.524 E(kin)=47.939 temperature=2.739 | | Etotal =53.772 grad(E)=0.265 E(BOND)=43.636 E(ANGL)=42.699 | | E(DIHE)=9.794 E(IMPR)=4.976 E(VDW )=48.376 E(ELEC)=53.134 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=6.173 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2260.461 E(kin)=8764.371 temperature=500.730 | | Etotal =-11024.832 grad(E)=35.434 E(BOND)=2793.370 E(ANGL)=2440.506 | | E(DIHE)=1951.505 E(IMPR)=200.875 E(VDW )=615.437 E(ELEC)=-19116.376 | | E(HARM)=0.000 E(CDIH)=22.052 E(NCS )=0.000 E(NOE )=67.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=629.731 E(kin)=60.733 temperature=3.470 | | Etotal =624.641 grad(E)=0.669 E(BOND)=106.904 E(ANGL)=59.210 | | E(DIHE)=113.407 E(IMPR)=15.739 E(VDW )=106.733 E(ELEC)=374.016 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=11.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2731.016 E(kin)=8726.350 temperature=498.558 | | Etotal =-11457.366 grad(E)=34.774 E(BOND)=2662.936 E(ANGL)=2423.461 | | E(DIHE)=1879.644 E(IMPR)=215.908 E(VDW )=404.621 E(ELEC)=-19128.223 | | E(HARM)=0.000 E(CDIH)=22.863 E(NCS )=0.000 E(NOE )=61.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2867.293 E(kin)=8728.592 temperature=498.686 | | Etotal =-11595.886 grad(E)=34.843 E(BOND)=2697.450 E(ANGL)=2425.051 | | E(DIHE)=1873.887 E(IMPR)=219.705 E(VDW )=362.679 E(ELEC)=-19261.682 | | E(HARM)=0.000 E(CDIH)=19.823 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)=49.669 E(kin)=52.301 temperature=2.988 | | Etotal =81.678 grad(E)=0.108 E(BOND)=32.430 E(ANGL)=34.171 | | E(DIHE)=17.754 E(IMPR)=5.305 E(VDW )=39.601 E(ELEC)=69.102 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=6.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2289.358 E(kin)=8762.668 temperature=500.633 | | Etotal =-11052.025 grad(E)=35.406 E(BOND)=2788.803 E(ANGL)=2439.770 | | E(DIHE)=1947.809 E(IMPR)=201.772 E(VDW )=603.401 E(ELEC)=-19123.295 | | E(HARM)=0.000 E(CDIH)=21.946 E(NCS )=0.000 E(NOE )=67.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=628.089 E(kin)=60.838 temperature=3.476 | | Etotal =621.855 grad(E)=0.666 E(BOND)=106.544 E(ANGL)=58.355 | | E(DIHE)=111.969 E(IMPR)=15.916 E(VDW )=117.565 E(ELEC)=366.622 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=10.928 | | 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 707316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2853.458 E(kin)=8782.333 temperature=501.756 | | Etotal =-11635.791 grad(E)=34.521 E(BOND)=2684.909 E(ANGL)=2409.406 | | E(DIHE)=1848.292 E(IMPR)=209.017 E(VDW )=378.490 E(ELEC)=-19250.212 | | E(HARM)=0.000 E(CDIH)=17.421 E(NCS )=0.000 E(NOE )=66.887 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2737.878 E(kin)=8768.029 temperature=500.939 | | Etotal =-11505.906 grad(E)=34.869 E(BOND)=2703.498 E(ANGL)=2423.549 | | E(DIHE)=1852.292 E(IMPR)=213.903 E(VDW )=401.704 E(ELEC)=-19187.199 | | E(HARM)=0.000 E(CDIH)=21.905 E(NCS )=0.000 E(NOE )=64.441 | | 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)=59.203 E(kin)=46.775 temperature=2.672 | | Etotal =81.784 grad(E)=0.171 E(BOND)=31.856 E(ANGL)=45.358 | | E(DIHE)=10.966 E(IMPR)=6.828 E(VDW )=43.854 E(ELEC)=77.224 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=8.318 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2309.745 E(kin)=8762.911 temperature=500.647 | | Etotal =-11072.656 grad(E)=35.381 E(BOND)=2784.925 E(ANGL)=2439.033 | | E(DIHE)=1943.468 E(IMPR)=202.323 E(VDW )=594.233 E(ELEC)=-19126.200 | | E(HARM)=0.000 E(CDIH)=21.944 E(NCS )=0.000 E(NOE )=67.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=620.847 E(kin)=60.280 temperature=3.444 | | Etotal =615.117 grad(E)=0.661 E(BOND)=105.818 E(ANGL)=57.926 | | E(DIHE)=111.214 E(IMPR)=15.822 E(VDW )=122.661 E(ELEC)=358.818 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=10.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2922.963 E(kin)=8802.075 temperature=502.884 | | Etotal =-11725.038 grad(E)=34.201 E(BOND)=2674.126 E(ANGL)=2341.832 | | E(DIHE)=1861.276 E(IMPR)=189.311 E(VDW )=450.010 E(ELEC)=-19329.426 | | E(HARM)=0.000 E(CDIH)=19.521 E(NCS )=0.000 E(NOE )=68.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2870.490 E(kin)=8760.041 temperature=500.483 | | Etotal =-11630.531 grad(E)=34.738 E(BOND)=2691.848 E(ANGL)=2400.590 | | E(DIHE)=1850.761 E(IMPR)=207.974 E(VDW )=411.591 E(ELEC)=-19287.836 | | E(HARM)=0.000 E(CDIH)=23.358 E(NCS )=0.000 E(NOE )=71.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.206 E(kin)=45.994 temperature=2.628 | | Etotal =58.133 grad(E)=0.240 E(BOND)=42.505 E(ANGL)=31.900 | | E(DIHE)=5.504 E(IMPR)=6.714 E(VDW )=31.932 E(ELEC)=34.247 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2334.125 E(kin)=8762.786 temperature=500.640 | | Etotal =-11096.911 grad(E)=35.353 E(BOND)=2780.878 E(ANGL)=2437.361 | | E(DIHE)=1939.437 E(IMPR)=202.569 E(VDW )=586.292 E(ELEC)=-19133.228 | | E(HARM)=0.000 E(CDIH)=22.005 E(NCS )=0.000 E(NOE )=67.773 | | 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 1150 steps ----------------------- | E(kin)+E(total)=617.921 E(kin)=59.733 temperature=3.413 | | Etotal =612.379 grad(E)=0.661 E(BOND)=105.591 E(ANGL)=57.579 | | E(DIHE)=110.406 E(IMPR)=15.580 E(VDW )=125.790 E(ELEC)=352.548 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=10.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2832.603 E(kin)=8833.198 temperature=504.663 | | Etotal =-11665.801 grad(E)=34.475 E(BOND)=2644.385 E(ANGL)=2412.054 | | E(DIHE)=1837.509 E(IMPR)=199.743 E(VDW )=421.776 E(ELEC)=-19268.179 | | E(HARM)=0.000 E(CDIH)=20.177 E(NCS )=0.000 E(NOE )=66.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2857.759 E(kin)=8742.353 temperature=499.472 | | Etotal =-11600.112 grad(E)=34.702 E(BOND)=2681.372 E(ANGL)=2415.850 | | E(DIHE)=1853.643 E(IMPR)=199.057 E(VDW )=433.125 E(ELEC)=-19277.964 | | E(HARM)=0.000 E(CDIH)=21.415 E(NCS )=0.000 E(NOE )=73.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.969 E(kin)=42.369 temperature=2.421 | | Etotal =50.327 grad(E)=0.224 E(BOND)=35.189 E(ANGL)=34.581 | | E(DIHE)=8.969 E(IMPR)=3.485 E(VDW )=27.165 E(ELEC)=38.200 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=5.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2355.943 E(kin)=8761.935 temperature=500.591 | | Etotal =-11117.878 grad(E)=35.326 E(BOND)=2776.732 E(ANGL)=2436.465 | | E(DIHE)=1935.862 E(IMPR)=202.423 E(VDW )=579.910 E(ELEC)=-19139.258 | | E(HARM)=0.000 E(CDIH)=21.981 E(NCS )=0.000 E(NOE )=68.007 | | 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 1200 steps ----------------------- | E(kin)+E(total)=613.943 E(kin)=59.252 temperature=3.385 | | Etotal =607.946 grad(E)=0.662 E(BOND)=105.508 E(ANGL)=56.969 | | E(DIHE)=109.448 E(IMPR)=15.284 E(VDW )=127.009 E(ELEC)=346.423 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=10.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2875.875 E(kin)=8725.521 temperature=498.511 | | Etotal =-11601.396 grad(E)=34.725 E(BOND)=2728.617 E(ANGL)=2452.280 | | E(DIHE)=1859.515 E(IMPR)=199.890 E(VDW )=369.717 E(ELEC)=-19297.123 | | E(HARM)=0.000 E(CDIH)=23.630 E(NCS )=0.000 E(NOE )=62.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2900.124 E(kin)=8754.869 temperature=500.187 | | Etotal =-11654.993 grad(E)=34.637 E(BOND)=2672.215 E(ANGL)=2413.429 | | E(DIHE)=1847.818 E(IMPR)=201.679 E(VDW )=392.487 E(ELEC)=-19269.156 | | E(HARM)=0.000 E(CDIH)=17.565 E(NCS )=0.000 E(NOE )=68.969 | | 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)=19.873 E(kin)=41.085 temperature=2.347 | | Etotal =39.626 grad(E)=0.200 E(BOND)=35.555 E(ANGL)=29.311 | | E(DIHE)=14.093 E(IMPR)=5.643 E(VDW )=13.950 E(ELEC)=21.743 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=7.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2377.710 E(kin)=8761.652 temperature=500.575 | | Etotal =-11139.363 grad(E)=35.299 E(BOND)=2772.552 E(ANGL)=2435.544 | | E(DIHE)=1932.340 E(IMPR)=202.393 E(VDW )=572.413 E(ELEC)=-19144.454 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=68.046 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=610.930 E(kin)=58.650 temperature=3.351 | | Etotal =604.943 grad(E)=0.664 E(BOND)=105.625 E(ANGL)=56.306 | | E(DIHE)=108.652 E(IMPR)=15.019 E(VDW )=129.780 E(ELEC)=340.404 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2862.989 E(kin)=8743.037 temperature=499.511 | | Etotal =-11606.025 grad(E)=34.829 E(BOND)=2673.369 E(ANGL)=2376.416 | | E(DIHE)=1863.390 E(IMPR)=196.164 E(VDW )=379.434 E(ELEC)=-19188.537 | | E(HARM)=0.000 E(CDIH)=21.134 E(NCS )=0.000 E(NOE )=72.604 | | 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)=-2861.474 E(kin)=8751.427 temperature=499.991 | | Etotal =-11612.900 grad(E)=34.633 E(BOND)=2668.675 E(ANGL)=2451.380 | | E(DIHE)=1861.959 E(IMPR)=205.551 E(VDW )=360.020 E(ELEC)=-19244.923 | | E(HARM)=0.000 E(CDIH)=19.140 E(NCS )=0.000 E(NOE )=65.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.873 E(kin)=48.227 temperature=2.755 | | Etotal =49.528 grad(E)=0.206 E(BOND)=33.632 E(ANGL)=32.425 | | E(DIHE)=9.313 E(IMPR)=8.382 E(VDW )=24.356 E(ELEC)=45.774 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2396.317 E(kin)=8761.259 temperature=500.552 | | Etotal =-11157.576 grad(E)=35.273 E(BOND)=2768.556 E(ANGL)=2436.153 | | E(DIHE)=1929.633 E(IMPR)=202.514 E(VDW )=564.244 E(ELEC)=-19148.318 | | E(HARM)=0.000 E(CDIH)=21.702 E(NCS )=0.000 E(NOE )=67.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=606.264 E(kin)=58.317 temperature=3.332 | | Etotal =600.223 grad(E)=0.665 E(BOND)=105.689 E(ANGL)=55.661 | | E(DIHE)=107.414 E(IMPR)=14.831 E(VDW )=133.739 E(ELEC)=334.473 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=10.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2732.822 E(kin)=8670.178 temperature=495.349 | | Etotal =-11403.000 grad(E)=35.095 E(BOND)=2748.887 E(ANGL)=2417.338 | | E(DIHE)=1862.993 E(IMPR)=218.680 E(VDW )=340.107 E(ELEC)=-19071.777 | | E(HARM)=0.000 E(CDIH)=18.184 E(NCS )=0.000 E(NOE )=62.589 | | 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)=-2768.945 E(kin)=8734.493 temperature=499.023 | | Etotal =-11503.438 grad(E)=34.687 E(BOND)=2685.311 E(ANGL)=2416.088 | | E(DIHE)=1850.240 E(IMPR)=201.609 E(VDW )=389.644 E(ELEC)=-19129.539 | | E(HARM)=0.000 E(CDIH)=19.419 E(NCS )=0.000 E(NOE )=63.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.576 E(kin)=49.526 temperature=2.830 | | Etotal =51.270 grad(E)=0.245 E(BOND)=45.029 E(ANGL)=34.144 | | E(DIHE)=5.809 E(IMPR)=6.191 E(VDW )=39.329 E(ELEC)=42.763 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=5.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2410.118 E(kin)=8760.268 temperature=500.496 | | Etotal =-11170.385 grad(E)=35.251 E(BOND)=2765.473 E(ANGL)=2435.409 | | E(DIHE)=1926.693 E(IMPR)=202.481 E(VDW )=557.777 E(ELEC)=-19147.623 | | E(HARM)=0.000 E(CDIH)=21.617 E(NCS )=0.000 E(NOE )=67.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=599.127 E(kin)=58.235 temperature=3.327 | | Etotal =592.696 grad(E)=0.663 E(BOND)=105.255 E(ANGL)=55.145 | | E(DIHE)=106.473 E(IMPR)=14.603 E(VDW )=135.529 E(ELEC)=328.343 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=10.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2746.868 E(kin)=8832.748 temperature=504.637 | | Etotal =-11579.615 grad(E)=34.290 E(BOND)=2680.676 E(ANGL)=2383.027 | | E(DIHE)=1878.675 E(IMPR)=196.990 E(VDW )=268.780 E(ELEC)=-19070.277 | | E(HARM)=0.000 E(CDIH)=24.618 E(NCS )=0.000 E(NOE )=57.896 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2710.063 E(kin)=8755.118 temperature=500.202 | | Etotal =-11465.181 grad(E)=34.739 E(BOND)=2697.457 E(ANGL)=2424.986 | | E(DIHE)=1873.784 E(IMPR)=200.555 E(VDW )=283.300 E(ELEC)=-19036.715 | | E(HARM)=0.000 E(CDIH)=20.762 E(NCS )=0.000 E(NOE )=70.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.952 E(kin)=48.710 temperature=2.783 | | Etotal =52.749 grad(E)=0.286 E(BOND)=41.701 E(ANGL)=33.197 | | E(DIHE)=4.106 E(IMPR)=7.060 E(VDW )=27.686 E(ELEC)=24.782 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=8.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2420.830 E(kin)=8760.084 temperature=500.485 | | Etotal =-11180.914 grad(E)=35.233 E(BOND)=2763.044 E(ANGL)=2435.037 | | E(DIHE)=1924.803 E(IMPR)=202.412 E(VDW )=547.975 E(ELEC)=-19143.662 | | E(HARM)=0.000 E(CDIH)=21.587 E(NCS )=0.000 E(NOE )=67.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=590.968 E(kin)=57.929 temperature=3.310 | | Etotal =584.666 grad(E)=0.660 E(BOND)=104.424 E(ANGL)=54.548 | | E(DIHE)=105.017 E(IMPR)=14.407 E(VDW )=142.598 E(ELEC)=323.117 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=10.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2634.431 E(kin)=8745.438 temperature=499.649 | | Etotal =-11379.869 grad(E)=34.855 E(BOND)=2755.772 E(ANGL)=2426.644 | | E(DIHE)=1879.227 E(IMPR)=195.021 E(VDW )=352.828 E(ELEC)=-19068.622 | | E(HARM)=0.000 E(CDIH)=20.342 E(NCS )=0.000 E(NOE )=58.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.688 E(kin)=8736.402 temperature=499.132 | | Etotal =-11440.090 grad(E)=34.804 E(BOND)=2692.723 E(ANGL)=2440.211 | | E(DIHE)=1872.638 E(IMPR)=199.267 E(VDW )=271.288 E(ELEC)=-19002.746 | | E(HARM)=0.000 E(CDIH)=20.833 E(NCS )=0.000 E(NOE )=65.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.366 E(kin)=55.170 temperature=3.152 | | Etotal =73.970 grad(E)=0.295 E(BOND)=39.953 E(ANGL)=49.465 | | E(DIHE)=11.317 E(IMPR)=5.392 E(VDW )=47.300 E(ELEC)=52.433 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2430.584 E(kin)=8759.267 temperature=500.439 | | Etotal =-11189.851 grad(E)=35.218 E(BOND)=2760.619 E(ANGL)=2435.216 | | E(DIHE)=1923.004 E(IMPR)=202.304 E(VDW )=538.434 E(ELEC)=-19138.803 | | E(HARM)=0.000 E(CDIH)=21.561 E(NCS )=0.000 E(NOE )=67.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=583.053 E(kin)=57.998 temperature=3.314 | | Etotal =576.604 grad(E)=0.656 E(BOND)=103.673 E(ANGL)=54.388 | | E(DIHE)=103.650 E(IMPR)=14.203 E(VDW )=149.194 E(ELEC)=318.685 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=10.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2557.554 E(kin)=8704.226 temperature=497.294 | | Etotal =-11261.779 grad(E)=35.191 E(BOND)=2743.706 E(ANGL)=2484.101 | | E(DIHE)=1861.131 E(IMPR)=209.323 E(VDW )=451.189 E(ELEC)=-19112.545 | | E(HARM)=0.000 E(CDIH)=21.846 E(NCS )=0.000 E(NOE )=79.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.427 E(kin)=8741.808 temperature=499.441 | | Etotal =-11344.235 grad(E)=34.970 E(BOND)=2709.284 E(ANGL)=2456.680 | | E(DIHE)=1861.111 E(IMPR)=201.352 E(VDW )=380.943 E(ELEC)=-19045.979 | | E(HARM)=0.000 E(CDIH)=22.637 E(NCS )=0.000 E(NOE )=69.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.210 E(kin)=44.048 temperature=2.517 | | Etotal =49.177 grad(E)=0.267 E(BOND)=40.860 E(ANGL)=34.521 | | E(DIHE)=12.812 E(IMPR)=4.470 E(VDW )=43.000 E(ELEC)=47.901 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=6.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2436.312 E(kin)=8758.685 temperature=500.405 | | Etotal =-11194.997 grad(E)=35.210 E(BOND)=2758.908 E(ANGL)=2435.931 | | E(DIHE)=1920.941 E(IMPR)=202.272 E(VDW )=533.184 E(ELEC)=-19135.709 | | E(HARM)=0.000 E(CDIH)=21.596 E(NCS )=0.000 E(NOE )=67.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=574.094 E(kin)=57.672 temperature=3.295 | | Etotal =567.660 grad(E)=0.648 E(BOND)=102.618 E(ANGL)=53.982 | | E(DIHE)=102.538 E(IMPR)=13.989 E(VDW )=149.592 E(ELEC)=313.893 | | E(HARM)=0.000 E(CDIH)=5.734 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 699954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2731.755 E(kin)=8681.484 temperature=495.995 | | Etotal =-11413.238 grad(E)=35.006 E(BOND)=2703.462 E(ANGL)=2434.708 | | E(DIHE)=1863.344 E(IMPR)=173.268 E(VDW )=220.597 E(ELEC)=-18887.922 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=62.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.165 E(kin)=8773.012 temperature=501.224 | | Etotal =-11427.177 grad(E)=34.912 E(BOND)=2698.335 E(ANGL)=2443.846 | | E(DIHE)=1854.403 E(IMPR)=200.834 E(VDW )=310.286 E(ELEC)=-19031.670 | | E(HARM)=0.000 E(CDIH)=20.948 E(NCS )=0.000 E(NOE )=75.841 | | 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)=65.932 E(kin)=47.802 temperature=2.731 | | Etotal =75.164 grad(E)=0.309 E(BOND)=48.407 E(ANGL)=34.846 | | E(DIHE)=5.129 E(IMPR)=8.953 E(VDW )=83.851 E(ELEC)=65.969 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2443.339 E(kin)=8759.147 temperature=500.432 | | Etotal =-11202.487 grad(E)=35.200 E(BOND)=2756.954 E(ANGL)=2436.186 | | E(DIHE)=1918.795 E(IMPR)=202.226 E(VDW )=525.994 E(ELEC)=-19132.352 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=68.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=566.192 E(kin)=57.436 temperature=3.281 | | Etotal =560.097 grad(E)=0.642 E(BOND)=101.886 E(ANGL)=53.490 | | E(DIHE)=101.558 E(IMPR)=13.858 E(VDW )=153.081 E(ELEC)=309.562 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=10.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2598.959 E(kin)=8705.352 temperature=497.358 | | Etotal =-11304.311 grad(E)=35.131 E(BOND)=2727.396 E(ANGL)=2485.697 | | E(DIHE)=1838.887 E(IMPR)=193.321 E(VDW )=244.121 E(ELEC)=-18885.135 | | E(HARM)=0.000 E(CDIH)=20.460 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2666.770 E(kin)=8736.307 temperature=499.127 | | Etotal =-11403.077 grad(E)=34.846 E(BOND)=2678.944 E(ANGL)=2433.155 | | E(DIHE)=1848.158 E(IMPR)=194.418 E(VDW )=255.280 E(ELEC)=-18895.227 | | E(HARM)=0.000 E(CDIH)=24.345 E(NCS )=0.000 E(NOE )=57.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.161 E(kin)=39.518 temperature=2.258 | | Etotal =56.396 grad(E)=0.285 E(BOND)=34.263 E(ANGL)=34.105 | | E(DIHE)=12.174 E(IMPR)=10.995 E(VDW )=28.011 E(ELEC)=51.707 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2450.322 E(kin)=8758.434 temperature=500.391 | | Etotal =-11208.755 grad(E)=35.189 E(BOND)=2754.516 E(ANGL)=2436.092 | | E(DIHE)=1916.588 E(IMPR)=201.982 E(VDW )=517.534 E(ELEC)=-19124.942 | | E(HARM)=0.000 E(CDIH)=21.662 E(NCS )=0.000 E(NOE )=67.814 | | 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 1600 steps ----------------------- | E(kin)+E(total)=558.670 E(kin)=57.100 temperature=3.262 | | Etotal =552.470 grad(E)=0.637 E(BOND)=101.377 E(ANGL)=52.994 | | E(DIHE)=100.734 E(IMPR)=13.844 E(VDW )=157.938 E(ELEC)=307.604 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=10.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2589.537 E(kin)=8744.394 temperature=499.589 | | Etotal =-11333.931 grad(E)=34.718 E(BOND)=2717.496 E(ANGL)=2414.445 | | E(DIHE)=1835.380 E(IMPR)=191.904 E(VDW )=408.633 E(ELEC)=-19003.536 | | E(HARM)=0.000 E(CDIH)=18.355 E(NCS )=0.000 E(NOE )=83.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2619.777 E(kin)=8749.683 temperature=499.891 | | Etotal =-11369.460 grad(E)=34.869 E(BOND)=2686.570 E(ANGL)=2447.919 | | E(DIHE)=1848.894 E(IMPR)=193.901 E(VDW )=356.229 E(ELEC)=-18996.248 | | E(HARM)=0.000 E(CDIH)=21.597 E(NCS )=0.000 E(NOE )=71.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.737 E(kin)=47.634 temperature=2.721 | | Etotal =55.405 grad(E)=0.262 E(BOND)=32.870 E(ANGL)=38.473 | | E(DIHE)=10.900 E(IMPR)=5.939 E(VDW )=64.013 E(ELEC)=61.641 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=5.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2455.457 E(kin)=8758.168 temperature=500.376 | | Etotal =-11213.625 grad(E)=35.180 E(BOND)=2752.457 E(ANGL)=2436.450 | | E(DIHE)=1914.536 E(IMPR)=201.737 E(VDW )=512.646 E(ELEC)=-19121.042 | | E(HARM)=0.000 E(CDIH)=21.660 E(NCS )=0.000 E(NOE )=67.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=550.933 E(kin)=56.856 temperature=3.248 | | Etotal =544.817 grad(E)=0.631 E(BOND)=100.669 E(ANGL)=52.652 | | E(DIHE)=99.891 E(IMPR)=13.742 E(VDW )=158.358 E(ELEC)=303.899 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=9.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2516.518 E(kin)=8819.302 temperature=503.869 | | Etotal =-11335.821 grad(E)=34.782 E(BOND)=2702.806 E(ANGL)=2372.163 | | E(DIHE)=1864.565 E(IMPR)=176.568 E(VDW )=264.479 E(ELEC)=-18814.789 | | E(HARM)=0.000 E(CDIH)=23.731 E(NCS )=0.000 E(NOE )=74.657 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.365 E(kin)=8744.126 temperature=499.574 | | Etotal =-11334.490 grad(E)=34.975 E(BOND)=2704.367 E(ANGL)=2424.518 | | E(DIHE)=1862.391 E(IMPR)=182.473 E(VDW )=312.954 E(ELEC)=-18910.518 | | E(HARM)=0.000 E(CDIH)=19.840 E(NCS )=0.000 E(NOE )=69.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.924 E(kin)=47.144 temperature=2.693 | | Etotal =64.428 grad(E)=0.275 E(BOND)=29.961 E(ANGL)=32.234 | | E(DIHE)=15.577 E(IMPR)=3.342 E(VDW )=39.983 E(ELEC)=61.387 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=8.369 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2459.424 E(kin)=8757.755 temperature=500.352 | | Etotal =-11217.180 grad(E)=35.174 E(BOND)=2751.043 E(ANGL)=2436.099 | | E(DIHE)=1913.003 E(IMPR)=201.170 E(VDW )=506.773 E(ELEC)=-19114.851 | | E(HARM)=0.000 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=67.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=543.290 E(kin)=56.644 temperature=3.236 | | Etotal =537.247 grad(E)=0.625 E(BOND)=99.643 E(ANGL)=52.205 | | E(DIHE)=98.841 E(IMPR)=13.936 E(VDW )=159.766 E(ELEC)=301.686 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=9.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2566.622 E(kin)=8769.970 temperature=501.050 | | Etotal =-11336.592 grad(E)=35.186 E(BOND)=2696.818 E(ANGL)=2440.875 | | E(DIHE)=1857.274 E(IMPR)=188.368 E(VDW )=276.540 E(ELEC)=-18869.145 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=60.661 | | 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)=-2531.337 E(kin)=8758.096 temperature=500.372 | | Etotal =-11289.433 grad(E)=35.148 E(BOND)=2719.493 E(ANGL)=2404.166 | | E(DIHE)=1871.136 E(IMPR)=183.393 E(VDW )=264.909 E(ELEC)=-18816.360 | | E(HARM)=0.000 E(CDIH)=19.907 E(NCS )=0.000 E(NOE )=63.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.049 E(kin)=51.863 temperature=2.963 | | Etotal =57.914 grad(E)=0.200 E(BOND)=28.587 E(ANGL)=31.948 | | E(DIHE)=15.465 E(IMPR)=6.781 E(VDW )=35.887 E(ELEC)=31.446 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=5.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2461.479 E(kin)=8757.765 temperature=500.353 | | Etotal =-11219.244 grad(E)=35.173 E(BOND)=2750.141 E(ANGL)=2435.187 | | E(DIHE)=1911.806 E(IMPR)=200.662 E(VDW )=499.862 E(ELEC)=-19106.322 | | E(HARM)=0.000 E(CDIH)=21.558 E(NCS )=0.000 E(NOE )=67.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=535.635 E(kin)=56.513 temperature=3.229 | | Etotal =529.744 grad(E)=0.617 E(BOND)=98.468 E(ANGL)=52.009 | | E(DIHE)=97.703 E(IMPR)=14.097 E(VDW )=162.654 E(ELEC)=301.521 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=9.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2528.019 E(kin)=8759.355 temperature=500.444 | | Etotal =-11287.374 grad(E)=35.303 E(BOND)=2721.710 E(ANGL)=2445.771 | | E(DIHE)=1871.677 E(IMPR)=201.185 E(VDW )=419.889 E(ELEC)=-19030.018 | | E(HARM)=0.000 E(CDIH)=27.815 E(NCS )=0.000 E(NOE )=54.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.059 E(kin)=8746.520 temperature=499.710 | | Etotal =-11313.579 grad(E)=35.200 E(BOND)=2730.777 E(ANGL)=2428.308 | | E(DIHE)=1859.457 E(IMPR)=192.454 E(VDW )=344.432 E(ELEC)=-18953.136 | | E(HARM)=0.000 E(CDIH)=22.886 E(NCS )=0.000 E(NOE )=61.244 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.127 E(kin)=48.816 temperature=2.789 | | Etotal =57.841 grad(E)=0.212 E(BOND)=29.506 E(ANGL)=34.616 | | E(DIHE)=9.674 E(IMPR)=8.033 E(VDW )=74.124 E(ELEC)=78.789 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=4.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2464.412 E(kin)=8757.453 temperature=500.335 | | Etotal =-11221.865 grad(E)=35.174 E(BOND)=2749.603 E(ANGL)=2434.996 | | E(DIHE)=1910.352 E(IMPR)=200.434 E(VDW )=495.545 E(ELEC)=-19102.067 | | E(HARM)=0.000 E(CDIH)=21.595 E(NCS )=0.000 E(NOE )=67.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=528.461 E(kin)=56.344 temperature=3.219 | | Etotal =522.653 grad(E)=0.609 E(BOND)=97.267 E(ANGL)=51.618 | | E(DIHE)=96.733 E(IMPR)=14.030 E(VDW )=162.870 E(ELEC)=298.657 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=9.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2498.468 E(kin)=8739.582 temperature=499.314 | | Etotal =-11238.050 grad(E)=35.432 E(BOND)=2747.518 E(ANGL)=2420.469 | | E(DIHE)=1838.484 E(IMPR)=182.554 E(VDW )=307.974 E(ELEC)=-18825.460 | | E(HARM)=0.000 E(CDIH)=18.375 E(NCS )=0.000 E(NOE )=72.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2536.557 E(kin)=8748.134 temperature=499.803 | | Etotal =-11284.691 grad(E)=35.253 E(BOND)=2735.095 E(ANGL)=2442.221 | | E(DIHE)=1862.579 E(IMPR)=188.133 E(VDW )=360.587 E(ELEC)=-18958.722 | | E(HARM)=0.000 E(CDIH)=22.764 E(NCS )=0.000 E(NOE )=62.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.771 E(kin)=35.139 temperature=2.008 | | Etotal =42.770 grad(E)=0.239 E(BOND)=40.303 E(ANGL)=25.738 | | E(DIHE)=11.097 E(IMPR)=4.998 E(VDW )=39.611 E(ELEC)=80.454 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=5.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2466.362 E(kin)=8757.201 temperature=500.321 | | Etotal =-11223.563 grad(E)=35.176 E(BOND)=2749.211 E(ANGL)=2435.191 | | E(DIHE)=1909.061 E(IMPR)=200.102 E(VDW )=491.897 E(ELEC)=-19098.193 | | E(HARM)=0.000 E(CDIH)=21.627 E(NCS )=0.000 E(NOE )=67.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=521.414 E(kin)=55.897 temperature=3.194 | | Etotal =515.691 grad(E)=0.602 E(BOND)=96.201 E(ANGL)=51.104 | | E(DIHE)=95.748 E(IMPR)=14.006 E(VDW )=162.268 E(ELEC)=295.805 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=9.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2404.516 E(kin)=8723.400 temperature=498.389 | | Etotal =-11127.916 grad(E)=35.487 E(BOND)=2793.406 E(ANGL)=2405.162 | | E(DIHE)=1862.609 E(IMPR)=193.371 E(VDW )=250.404 E(ELEC)=-18721.946 | | E(HARM)=0.000 E(CDIH)=27.914 E(NCS )=0.000 E(NOE )=61.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2458.364 E(kin)=8739.600 temperature=499.315 | | Etotal =-11197.965 grad(E)=35.365 E(BOND)=2734.579 E(ANGL)=2439.818 | | E(DIHE)=1862.057 E(IMPR)=183.032 E(VDW )=185.858 E(ELEC)=-18693.006 | | E(HARM)=0.000 E(CDIH)=24.726 E(NCS )=0.000 E(NOE )=64.971 | | 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)=31.676 E(kin)=39.791 temperature=2.273 | | Etotal =50.065 grad(E)=0.215 E(BOND)=37.760 E(ANGL)=29.053 | | E(DIHE)=8.055 E(IMPR)=6.026 E(VDW )=50.159 E(ELEC)=69.255 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=7.604 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2466.151 E(kin)=8756.738 temperature=500.294 | | Etotal =-11222.889 grad(E)=35.181 E(BOND)=2748.826 E(ANGL)=2435.313 | | E(DIHE)=1907.824 E(IMPR)=199.653 E(VDW )=483.844 E(ELEC)=-19087.530 | | E(HARM)=0.000 E(CDIH)=21.708 E(NCS )=0.000 E(NOE )=67.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=514.535 E(kin)=55.605 temperature=3.177 | | Etotal =508.941 grad(E)=0.596 E(BOND)=95.153 E(ANGL)=50.652 | | E(DIHE)=94.788 E(IMPR)=14.122 E(VDW )=167.643 E(ELEC)=299.217 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=9.725 | | 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 699873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2510.985 E(kin)=8710.659 temperature=497.662 | | Etotal =-11221.644 grad(E)=35.553 E(BOND)=2727.393 E(ANGL)=2445.467 | | E(DIHE)=1841.788 E(IMPR)=194.896 E(VDW )=233.264 E(ELEC)=-18752.876 | | E(HARM)=0.000 E(CDIH)=24.675 E(NCS )=0.000 E(NOE )=63.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2470.891 E(kin)=8764.470 temperature=500.736 | | Etotal =-11235.361 grad(E)=35.350 E(BOND)=2737.942 E(ANGL)=2431.810 | | E(DIHE)=1840.725 E(IMPR)=189.991 E(VDW )=263.466 E(ELEC)=-18790.863 | | E(HARM)=0.000 E(CDIH)=24.014 E(NCS )=0.000 E(NOE )=67.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.002 E(kin)=32.394 temperature=1.851 | | Etotal =47.327 grad(E)=0.148 E(BOND)=36.662 E(ANGL)=36.877 | | E(DIHE)=9.414 E(IMPR)=6.522 E(VDW )=31.579 E(ELEC)=45.300 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=11.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2466.273 E(kin)=8756.936 temperature=500.305 | | Etotal =-11223.209 grad(E)=35.185 E(BOND)=2748.547 E(ANGL)=2435.223 | | E(DIHE)=1906.104 E(IMPR)=199.405 E(VDW )=478.193 E(ELEC)=-19079.923 | | E(HARM)=0.000 E(CDIH)=21.767 E(NCS )=0.000 E(NOE )=67.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=507.943 E(kin)=55.145 temperature=3.151 | | Etotal =502.435 grad(E)=0.590 E(BOND)=94.124 E(ANGL)=50.349 | | E(DIHE)=94.176 E(IMPR)=14.062 E(VDW )=169.182 E(ELEC)=299.143 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=9.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2506.360 E(kin)=8774.153 temperature=501.289 | | Etotal =-11280.513 grad(E)=35.345 E(BOND)=2669.803 E(ANGL)=2502.344 | | E(DIHE)=1859.479 E(IMPR)=197.171 E(VDW )=384.937 E(ELEC)=-18998.742 | | E(HARM)=0.000 E(CDIH)=33.914 E(NCS )=0.000 E(NOE )=70.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2486.419 E(kin)=8752.875 temperature=500.073 | | Etotal =-11239.293 grad(E)=35.254 E(BOND)=2735.739 E(ANGL)=2421.915 | | E(DIHE)=1863.512 E(IMPR)=191.216 E(VDW )=289.349 E(ELEC)=-18823.331 | | E(HARM)=0.000 E(CDIH)=25.698 E(NCS )=0.000 E(NOE )=56.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.881 E(kin)=53.057 temperature=3.031 | | Etotal =63.637 grad(E)=0.214 E(BOND)=39.346 E(ANGL)=47.039 | | E(DIHE)=12.866 E(IMPR)=4.300 E(VDW )=48.976 E(ELEC)=86.017 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2466.776 E(kin)=8756.835 temperature=500.300 | | Etotal =-11223.611 grad(E)=35.187 E(BOND)=2748.227 E(ANGL)=2434.890 | | E(DIHE)=1905.039 E(IMPR)=199.200 E(VDW )=473.472 E(ELEC)=-19073.508 | | E(HARM)=0.000 E(CDIH)=21.866 E(NCS )=0.000 E(NOE )=67.204 | | 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)=501.607 E(kin)=55.098 temperature=3.148 | | Etotal =496.223 grad(E)=0.583 E(BOND)=93.170 E(ANGL)=50.312 | | E(DIHE)=93.251 E(IMPR)=13.960 E(VDW )=169.812 E(ELEC)=298.394 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=9.858 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5872 SELRPN: 0 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.04370 -0.02520 -0.00598 ang. mom. [amu A/ps] : 69066.71470 -63505.41824-161513.66726 kin. ener. [Kcal/mol] : 0.90523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 14960 exclusions, 5050 interactions(1-4) and 9910 GB exclusions NBONDS: found 699452 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)=-1322.117 E(kin)=8620.036 temperature=492.484 | | Etotal =-9942.153 grad(E)=34.932 E(BOND)=2625.315 E(ANGL)=2566.672 | | E(DIHE)=3099.132 E(IMPR)=276.040 E(VDW )=384.937 E(ELEC)=-18998.742 | | E(HARM)=0.000 E(CDIH)=33.914 E(NCS )=0.000 E(NOE )=70.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1176.481 E(kin)=8860.361 temperature=506.214 | | Etotal =-10036.842 grad(E)=34.971 E(BOND)=2715.412 E(ANGL)=2472.238 | | E(DIHE)=2930.614 E(IMPR)=230.457 E(VDW )=268.999 E(ELEC)=-18738.386 | | E(HARM)=0.000 E(CDIH)=21.035 E(NCS )=0.000 E(NOE )=62.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1220.483 E(kin)=8738.157 temperature=499.233 | | Etotal =-9958.640 grad(E)=35.473 E(BOND)=2727.421 E(ANGL)=2512.093 | | E(DIHE)=2981.934 E(IMPR)=246.626 E(VDW )=339.494 E(ELEC)=-18853.132 | | E(HARM)=0.000 E(CDIH)=22.821 E(NCS )=0.000 E(NOE )=64.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.649 E(kin)=76.538 temperature=4.373 | | Etotal =77.044 grad(E)=0.424 E(BOND)=51.123 E(ANGL)=48.965 | | E(DIHE)=46.995 E(IMPR)=15.538 E(VDW )=41.269 E(ELEC)=101.448 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=7.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1397.798 E(kin)=8834.482 temperature=504.736 | | Etotal =-10232.279 grad(E)=34.562 E(BOND)=2660.238 E(ANGL)=2459.425 | | E(DIHE)=2917.832 E(IMPR)=236.437 E(VDW )=316.075 E(ELEC)=-18912.108 | | E(HARM)=0.000 E(CDIH)=13.579 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1307.286 E(kin)=8778.669 temperature=501.547 | | Etotal =-10085.955 grad(E)=35.418 E(BOND)=2718.494 E(ANGL)=2513.966 | | E(DIHE)=2918.458 E(IMPR)=238.023 E(VDW )=322.269 E(ELEC)=-18888.870 | | E(HARM)=0.000 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=71.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.117 E(kin)=74.796 temperature=4.273 | | Etotal =84.550 grad(E)=0.503 E(BOND)=55.883 E(ANGL)=53.772 | | E(DIHE)=10.790 E(IMPR)=9.649 E(VDW )=57.830 E(ELEC)=69.719 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=14.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1263.884 E(kin)=8758.413 temperature=500.390 | | Etotal =-10022.298 grad(E)=35.445 E(BOND)=2722.958 E(ANGL)=2513.030 | | E(DIHE)=2950.196 E(IMPR)=242.325 E(VDW )=330.881 E(ELEC)=-18871.001 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=67.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=61.106 E(kin)=78.336 temperature=4.476 | | Etotal =102.930 grad(E)=0.466 E(BOND)=53.742 E(ANGL)=51.433 | | E(DIHE)=46.581 E(IMPR)=13.630 E(VDW )=50.970 E(ELEC)=88.857 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=12.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1496.380 E(kin)=8815.922 temperature=503.676 | | Etotal =-10312.302 grad(E)=35.344 E(BOND)=2720.885 E(ANGL)=2450.110 | | E(DIHE)=2915.841 E(IMPR)=231.446 E(VDW )=399.560 E(ELEC)=-19117.862 | | E(HARM)=0.000 E(CDIH)=25.909 E(NCS )=0.000 E(NOE )=61.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1370.729 E(kin)=8765.821 temperature=500.813 | | Etotal =-10136.550 grad(E)=35.384 E(BOND)=2728.139 E(ANGL)=2499.407 | | E(DIHE)=2932.241 E(IMPR)=236.032 E(VDW )=396.926 E(ELEC)=-19020.372 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=70.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.943 E(kin)=73.372 temperature=4.192 | | Etotal =96.324 grad(E)=0.494 E(BOND)=40.270 E(ANGL)=46.165 | | E(DIHE)=11.428 E(IMPR)=6.581 E(VDW )=58.613 E(ELEC)=84.006 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=13.157 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1299.499 E(kin)=8760.882 temperature=500.531 | | Etotal =-10060.382 grad(E)=35.425 E(BOND)=2724.685 E(ANGL)=2508.489 | | E(DIHE)=2944.211 E(IMPR)=240.227 E(VDW )=352.896 E(ELEC)=-18920.792 | | E(HARM)=0.000 E(CDIH)=21.311 E(NCS )=0.000 E(NOE )=68.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=74.552 E(kin)=76.796 temperature=4.388 | | Etotal =114.265 grad(E)=0.477 E(BOND)=49.719 E(ANGL)=50.152 | | E(DIHE)=39.518 E(IMPR)=12.128 E(VDW )=62.020 E(ELEC)=112.135 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=12.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1572.980 E(kin)=8752.762 temperature=500.067 | | Etotal =-10325.742 grad(E)=35.204 E(BOND)=2729.162 E(ANGL)=2449.382 | | E(DIHE)=2897.563 E(IMPR)=226.533 E(VDW )=314.125 E(ELEC)=-19026.386 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=69.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1534.913 E(kin)=8759.014 temperature=500.424 | | Etotal =-10293.927 grad(E)=35.255 E(BOND)=2713.100 E(ANGL)=2458.342 | | E(DIHE)=2915.541 E(IMPR)=237.946 E(VDW )=367.960 E(ELEC)=-19074.915 | | E(HARM)=0.000 E(CDIH)=21.144 E(NCS )=0.000 E(NOE )=66.957 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.027 E(kin)=50.768 temperature=2.900 | | Etotal =58.405 grad(E)=0.319 E(BOND)=37.633 E(ANGL)=32.075 | | E(DIHE)=9.579 E(IMPR)=7.186 E(VDW )=44.756 E(ELEC)=28.620 | | E(HARM)=0.000 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=5.068 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1358.353 E(kin)=8760.415 temperature=500.504 | | Etotal =-10118.768 grad(E)=35.382 E(BOND)=2721.789 E(ANGL)=2495.952 | | E(DIHE)=2937.043 E(IMPR)=239.657 E(VDW )=356.662 E(ELEC)=-18959.323 | | E(HARM)=0.000 E(CDIH)=21.269 E(NCS )=0.000 E(NOE )=68.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.533 E(kin)=71.192 temperature=4.067 | | Etotal =144.472 grad(E)=0.449 E(BOND)=47.257 E(ANGL)=51.138 | | E(DIHE)=36.719 E(IMPR)=11.145 E(VDW )=58.550 E(ELEC)=118.698 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=11.207 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.00275 0.08175 -0.01251 ang. mom. [amu A/ps] : 98533.03749 218589.41265 -58387.06830 kin. ener. [Kcal/mol] : 2.40233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-1874.869 E(kin)=8343.587 temperature=476.690 | | Etotal =-10218.456 grad(E)=34.762 E(BOND)=2681.698 E(ANGL)=2513.520 | | E(DIHE)=2897.563 E(IMPR)=317.146 E(VDW )=314.125 E(ELEC)=-19026.386 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=69.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2239.484 E(kin)=8337.390 temperature=476.336 | | Etotal =-10576.874 grad(E)=34.594 E(BOND)=2694.279 E(ANGL)=2386.275 | | E(DIHE)=2891.475 E(IMPR)=265.774 E(VDW )=394.706 E(ELEC)=-19277.536 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=53.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2106.286 E(kin)=8358.814 temperature=477.560 | | Etotal =-10465.100 grad(E)=34.875 E(BOND)=2682.340 E(ANGL)=2358.608 | | E(DIHE)=2897.748 E(IMPR)=286.423 E(VDW )=351.196 E(ELEC)=-19125.806 | | E(HARM)=0.000 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=62.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.260 E(kin)=50.034 temperature=2.859 | | Etotal =127.588 grad(E)=0.260 E(BOND)=49.308 E(ANGL)=52.769 | | E(DIHE)=11.063 E(IMPR)=17.347 E(VDW )=24.320 E(ELEC)=75.880 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2313.250 E(kin)=8387.796 temperature=479.216 | | Etotal =-10701.046 grad(E)=34.367 E(BOND)=2639.461 E(ANGL)=2291.470 | | E(DIHE)=2902.752 E(IMPR)=254.951 E(VDW )=314.511 E(ELEC)=-19183.380 | | E(HARM)=0.000 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=64.018 | | 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)=-2281.321 E(kin)=8324.221 temperature=475.583 | | Etotal =-10605.541 grad(E)=34.687 E(BOND)=2655.052 E(ANGL)=2318.530 | | E(DIHE)=2900.601 E(IMPR)=266.983 E(VDW )=362.563 E(ELEC)=-19192.007 | | E(HARM)=0.000 E(CDIH)=21.022 E(NCS )=0.000 E(NOE )=61.714 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.929 E(kin)=57.938 temperature=3.310 | | Etotal =63.446 grad(E)=0.283 E(BOND)=32.043 E(ANGL)=38.284 | | E(DIHE)=10.775 E(IMPR)=5.354 E(VDW )=35.858 E(ELEC)=56.146 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=5.658 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2193.803 E(kin)=8341.517 temperature=476.572 | | Etotal =-10535.321 grad(E)=34.781 E(BOND)=2668.696 E(ANGL)=2338.569 | | E(DIHE)=2899.174 E(IMPR)=276.703 E(VDW )=356.879 E(ELEC)=-19158.906 | | E(HARM)=0.000 E(CDIH)=21.315 E(NCS )=0.000 E(NOE )=62.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.169 E(kin)=56.827 temperature=3.247 | | Etotal =122.813 grad(E)=0.288 E(BOND)=43.763 E(ANGL)=50.266 | | E(DIHE)=11.013 E(IMPR)=16.102 E(VDW )=31.160 E(ELEC)=74.503 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2421.081 E(kin)=8351.984 temperature=477.170 | | Etotal =-10773.065 grad(E)=34.738 E(BOND)=2623.922 E(ANGL)=2333.285 | | E(DIHE)=2890.016 E(IMPR)=256.284 E(VDW )=383.388 E(ELEC)=-19337.970 | | E(HARM)=0.000 E(CDIH)=15.679 E(NCS )=0.000 E(NOE )=62.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2373.205 E(kin)=8328.474 temperature=475.826 | | Etotal =-10701.679 grad(E)=34.580 E(BOND)=2641.190 E(ANGL)=2308.693 | | E(DIHE)=2894.154 E(IMPR)=257.013 E(VDW )=329.851 E(ELEC)=-19218.148 | | E(HARM)=0.000 E(CDIH)=19.000 E(NCS )=0.000 E(NOE )=66.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.307 E(kin)=47.343 temperature=2.705 | | Etotal =52.669 grad(E)=0.309 E(BOND)=38.401 E(ANGL)=33.616 | | E(DIHE)=6.821 E(IMPR)=12.849 E(VDW )=48.869 E(ELEC)=63.800 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=8.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2253.604 E(kin)=8337.169 temperature=476.323 | | Etotal =-10590.773 grad(E)=34.714 E(BOND)=2659.527 E(ANGL)=2328.610 | | E(DIHE)=2897.501 E(IMPR)=270.140 E(VDW )=347.870 E(ELEC)=-19178.654 | | E(HARM)=0.000 E(CDIH)=20.543 E(NCS )=0.000 E(NOE )=63.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.104 E(kin)=54.201 temperature=3.097 | | Etotal =130.882 grad(E)=0.310 E(BOND)=44.005 E(ANGL)=47.534 | | E(DIHE)=10.098 E(IMPR)=17.721 E(VDW )=40.071 E(ELEC)=76.401 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=6.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2488.137 E(kin)=8272.916 temperature=472.652 | | Etotal =-10761.053 grad(E)=34.498 E(BOND)=2612.776 E(ANGL)=2343.490 | | E(DIHE)=2916.256 E(IMPR)=249.889 E(VDW )=331.769 E(ELEC)=-19296.542 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=71.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2461.701 E(kin)=8319.974 temperature=475.341 | | Etotal =-10781.675 grad(E)=34.463 E(BOND)=2633.997 E(ANGL)=2316.078 | | E(DIHE)=2908.275 E(IMPR)=251.372 E(VDW )=340.903 E(ELEC)=-19309.704 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=60.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.754 E(kin)=40.652 temperature=2.323 | | Etotal =41.843 grad(E)=0.201 E(BOND)=46.044 E(ANGL)=35.569 | | E(DIHE)=13.477 E(IMPR)=9.244 E(VDW )=34.204 E(ELEC)=35.521 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=8.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2305.628 E(kin)=8332.871 temperature=476.078 | | Etotal =-10638.499 grad(E)=34.651 E(BOND)=2653.145 E(ANGL)=2325.477 | | E(DIHE)=2900.195 E(IMPR)=265.448 E(VDW )=346.128 E(ELEC)=-19211.416 | | E(HARM)=0.000 E(CDIH)=19.617 E(NCS )=0.000 E(NOE )=62.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.732 E(kin)=51.691 temperature=2.953 | | Etotal =141.839 grad(E)=0.307 E(BOND)=45.876 E(ANGL)=45.170 | | E(DIHE)=11.985 E(IMPR)=17.970 E(VDW )=38.805 E(ELEC)=88.958 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=7.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.01359 -0.02234 0.00987 ang. mom. [amu A/ps] :-179684.86958 -69199.65012-203528.26386 kin. ener. [Kcal/mol] : 0.27406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-2692.581 E(kin)=7948.848 temperature=454.137 | | Etotal =-10641.429 grad(E)=34.129 E(BOND)=2569.361 E(ANGL)=2406.573 | | E(DIHE)=2916.256 E(IMPR)=349.844 E(VDW )=331.769 E(ELEC)=-19296.542 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=71.438 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3232.901 E(kin)=7926.883 temperature=452.882 | | Etotal =-11159.784 grad(E)=33.489 E(BOND)=2508.734 E(ANGL)=2208.566 | | E(DIHE)=2883.749 E(IMPR)=290.522 E(VDW )=372.226 E(ELEC)=-19498.980 | | E(HARM)=0.000 E(CDIH)=17.248 E(NCS )=0.000 E(NOE )=58.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3088.309 E(kin)=7941.679 temperature=453.728 | | Etotal =-11029.988 grad(E)=33.687 E(BOND)=2563.217 E(ANGL)=2220.107 | | E(DIHE)=2903.982 E(IMPR)=288.975 E(VDW )=364.208 E(ELEC)=-19447.115 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=61.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.722 E(kin)=80.504 temperature=4.599 | | Etotal =132.840 grad(E)=0.269 E(BOND)=35.687 E(ANGL)=57.262 | | E(DIHE)=11.265 E(IMPR)=20.731 E(VDW )=15.143 E(ELEC)=55.941 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3362.518 E(kin)=7930.131 temperature=453.068 | | Etotal =-11292.649 grad(E)=33.149 E(BOND)=2558.365 E(ANGL)=2094.125 | | E(DIHE)=2905.692 E(IMPR)=293.851 E(VDW )=356.334 E(ELEC)=-19563.419 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=54.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3290.643 E(kin)=7892.830 temperature=450.937 | | Etotal =-11183.472 grad(E)=33.473 E(BOND)=2536.798 E(ANGL)=2179.158 | | E(DIHE)=2905.931 E(IMPR)=294.807 E(VDW )=372.689 E(ELEC)=-19551.947 | | E(HARM)=0.000 E(CDIH)=19.309 E(NCS )=0.000 E(NOE )=59.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.377 E(kin)=34.021 temperature=1.944 | | Etotal =51.817 grad(E)=0.161 E(BOND)=34.700 E(ANGL)=41.484 | | E(DIHE)=11.138 E(IMPR)=10.723 E(VDW )=14.797 E(ELEC)=25.340 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=5.054 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3189.476 E(kin)=7917.254 temperature=452.332 | | Etotal =-11106.730 grad(E)=33.580 E(BOND)=2550.007 E(ANGL)=2199.633 | | E(DIHE)=2904.956 E(IMPR)=291.891 E(VDW )=368.449 E(ELEC)=-19499.531 | | E(HARM)=0.000 E(CDIH)=17.057 E(NCS )=0.000 E(NOE )=60.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.127 E(kin)=66.451 temperature=3.797 | | Etotal =126.709 grad(E)=0.246 E(BOND)=37.594 E(ANGL)=54.029 | | E(DIHE)=11.244 E(IMPR)=16.760 E(VDW )=15.560 E(ELEC)=68.068 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=6.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3195.083 E(kin)=7843.925 temperature=448.143 | | Etotal =-11039.009 grad(E)=33.479 E(BOND)=2605.976 E(ANGL)=2226.595 | | E(DIHE)=2861.495 E(IMPR)=287.456 E(VDW )=306.347 E(ELEC)=-19431.652 | | E(HARM)=0.000 E(CDIH)=23.606 E(NCS )=0.000 E(NOE )=81.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3231.736 E(kin)=7853.341 temperature=448.681 | | Etotal =-11085.077 grad(E)=33.558 E(BOND)=2547.979 E(ANGL)=2201.402 | | E(DIHE)=2895.263 E(IMPR)=292.915 E(VDW )=330.986 E(ELEC)=-19434.428 | | E(HARM)=0.000 E(CDIH)=20.795 E(NCS )=0.000 E(NOE )=60.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.573 E(kin)=41.588 temperature=2.376 | | Etotal =63.444 grad(E)=0.220 E(BOND)=36.508 E(ANGL)=51.068 | | E(DIHE)=21.057 E(IMPR)=9.855 E(VDW )=27.771 E(ELEC)=38.751 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=10.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3203.563 E(kin)=7895.950 temperature=451.115 | | Etotal =-11099.513 grad(E)=33.573 E(BOND)=2549.331 E(ANGL)=2200.223 | | E(DIHE)=2901.725 E(IMPR)=292.233 E(VDW )=355.961 E(ELEC)=-19477.830 | | E(HARM)=0.000 E(CDIH)=18.303 E(NCS )=0.000 E(NOE )=60.542 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.217 E(kin)=66.544 temperature=3.802 | | Etotal =110.224 grad(E)=0.238 E(BOND)=37.248 E(ANGL)=53.067 | | E(DIHE)=15.905 E(IMPR)=14.828 E(VDW )=27.025 E(ELEC)=67.314 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=8.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3184.534 E(kin)=7828.482 temperature=447.261 | | Etotal =-11013.015 grad(E)=34.011 E(BOND)=2642.713 E(ANGL)=2210.939 | | E(DIHE)=2869.473 E(IMPR)=308.164 E(VDW )=400.742 E(ELEC)=-19528.998 | | E(HARM)=0.000 E(CDIH)=19.178 E(NCS )=0.000 E(NOE )=64.773 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3177.660 E(kin)=7877.165 temperature=450.042 | | Etotal =-11054.825 grad(E)=33.567 E(BOND)=2554.731 E(ANGL)=2238.199 | | E(DIHE)=2870.151 E(IMPR)=292.016 E(VDW )=386.931 E(ELEC)=-19484.643 | | E(HARM)=0.000 E(CDIH)=20.679 E(NCS )=0.000 E(NOE )=67.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.454 E(kin)=48.193 temperature=2.753 | | Etotal =54.782 grad(E)=0.202 E(BOND)=38.544 E(ANGL)=51.427 | | E(DIHE)=4.673 E(IMPR)=9.781 E(VDW )=28.119 E(ELEC)=35.264 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=3.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3197.087 E(kin)=7891.254 temperature=450.847 | | Etotal =-11088.341 grad(E)=33.571 E(BOND)=2550.681 E(ANGL)=2209.717 | | E(DIHE)=2893.832 E(IMPR)=292.178 E(VDW )=363.703 E(ELEC)=-19479.533 | | E(HARM)=0.000 E(CDIH)=18.897 E(NCS )=0.000 E(NOE )=62.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.382 E(kin)=62.991 temperature=3.599 | | Etotal =101.177 grad(E)=0.229 E(BOND)=37.649 E(ANGL)=55.170 | | E(DIHE)=19.548 E(IMPR)=13.741 E(VDW )=30.418 E(ELEC)=60.975 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=7.916 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.04190 0.07433 0.02552 ang. mom. [amu A/ps] :-184082.36735 -92221.05124 16848.46351 kin. ener. [Kcal/mol] : 2.78283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-3284.301 E(kin)=7594.332 temperature=433.883 | | Etotal =-10878.633 grad(E)=33.675 E(BOND)=2596.185 E(ANGL)=2268.584 | | E(DIHE)=2869.473 E(IMPR)=431.430 E(VDW )=400.742 E(ELEC)=-19528.998 | | E(HARM)=0.000 E(CDIH)=19.178 E(NCS )=0.000 E(NOE )=64.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4072.254 E(kin)=7464.187 temperature=426.448 | | Etotal =-11536.441 grad(E)=32.851 E(BOND)=2460.081 E(ANGL)=2073.547 | | E(DIHE)=2882.040 E(IMPR)=329.780 E(VDW )=335.388 E(ELEC)=-19714.666 | | E(HARM)=0.000 E(CDIH)=27.623 E(NCS )=0.000 E(NOE )=69.767 | | 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)=-3824.358 E(kin)=7532.557 temperature=430.354 | | Etotal =-11356.915 grad(E)=33.127 E(BOND)=2483.291 E(ANGL)=2110.134 | | E(DIHE)=2875.120 E(IMPR)=342.254 E(VDW )=349.970 E(ELEC)=-19600.391 | | E(HARM)=0.000 E(CDIH)=20.384 E(NCS )=0.000 E(NOE )=62.324 | | 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 50 steps ----------------------- | E(kin)+E(total)=244.313 E(kin)=76.406 temperature=4.365 | | Etotal =191.331 grad(E)=0.339 E(BOND)=44.930 E(ANGL)=46.393 | | E(DIHE)=9.176 E(IMPR)=26.583 E(VDW )=16.706 E(ELEC)=92.196 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=6.885 | | 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 701369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4121.165 E(kin)=7442.831 temperature=425.227 | | Etotal =-11563.996 grad(E)=32.907 E(BOND)=2474.808 E(ANGL)=2077.245 | | E(DIHE)=2901.425 E(IMPR)=327.585 E(VDW )=420.916 E(ELEC)=-19836.754 | | E(HARM)=0.000 E(CDIH)=10.191 E(NCS )=0.000 E(NOE )=60.589 | | 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)=-4079.331 E(kin)=7445.112 temperature=425.358 | | Etotal =-11524.443 grad(E)=32.915 E(BOND)=2455.061 E(ANGL)=2072.539 | | E(DIHE)=2881.360 E(IMPR)=327.407 E(VDW )=379.907 E(ELEC)=-19721.917 | | E(HARM)=0.000 E(CDIH)=15.012 E(NCS )=0.000 E(NOE )=66.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.186 E(kin)=52.155 temperature=2.980 | | Etotal =62.566 grad(E)=0.206 E(BOND)=40.719 E(ANGL)=32.225 | | E(DIHE)=12.620 E(IMPR)=8.635 E(VDW )=34.359 E(ELEC)=51.056 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=3.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3951.844 E(kin)=7488.834 temperature=427.856 | | Etotal =-11440.679 grad(E)=33.021 E(BOND)=2469.176 E(ANGL)=2091.336 | | E(DIHE)=2878.240 E(IMPR)=334.831 E(VDW )=364.938 E(ELEC)=-19661.154 | | E(HARM)=0.000 E(CDIH)=17.698 E(NCS )=0.000 E(NOE )=64.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.394 E(kin)=78.681 temperature=4.495 | | Etotal =165.159 grad(E)=0.300 E(BOND)=45.140 E(ANGL)=44.144 | | E(DIHE)=11.466 E(IMPR)=21.112 E(VDW )=30.885 E(ELEC)=96.154 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=5.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4199.980 E(kin)=7505.224 temperature=428.792 | | Etotal =-11705.204 grad(E)=32.486 E(BOND)=2354.199 E(ANGL)=2025.588 | | E(DIHE)=2893.563 E(IMPR)=328.795 E(VDW )=380.815 E(ELEC)=-19759.115 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=59.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4192.144 E(kin)=7449.336 temperature=425.599 | | Etotal =-11641.479 grad(E)=32.777 E(BOND)=2446.328 E(ANGL)=2043.249 | | E(DIHE)=2892.761 E(IMPR)=325.949 E(VDW )=429.844 E(ELEC)=-19853.948 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=58.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.245 E(kin)=40.131 temperature=2.293 | | Etotal =41.097 grad(E)=0.180 E(BOND)=46.294 E(ANGL)=24.002 | | E(DIHE)=8.397 E(IMPR)=6.669 E(VDW )=40.725 E(ELEC)=62.994 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=4.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4031.944 E(kin)=7475.668 temperature=427.103 | | Etotal =-11507.612 grad(E)=32.940 E(BOND)=2461.560 E(ANGL)=2075.307 | | E(DIHE)=2883.080 E(IMPR)=331.870 E(VDW )=386.574 E(ELEC)=-19725.419 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=62.491 | | E(COUP)=0.000 E(CARB)=0.000 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)=210.558 E(kin)=70.786 temperature=4.044 | | Etotal =166.458 grad(E)=0.290 E(BOND)=46.785 E(ANGL)=44.778 | | E(DIHE)=12.570 E(IMPR)=18.152 E(VDW )=46.097 E(ELEC)=125.484 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=6.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4214.091 E(kin)=7459.309 temperature=426.169 | | Etotal =-11673.400 grad(E)=32.588 E(BOND)=2433.041 E(ANGL)=2041.195 | | E(DIHE)=2909.366 E(IMPR)=329.123 E(VDW )=424.732 E(ELEC)=-19897.415 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=69.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4205.286 E(kin)=7439.740 temperature=425.051 | | Etotal =-11645.026 grad(E)=32.773 E(BOND)=2442.101 E(ANGL)=2040.406 | | E(DIHE)=2897.467 E(IMPR)=315.235 E(VDW )=370.641 E(ELEC)=-19790.240 | | E(HARM)=0.000 E(CDIH)=14.608 E(NCS )=0.000 E(NOE )=64.757 | | 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)=12.805 E(kin)=38.234 temperature=2.184 | | Etotal =39.205 grad(E)=0.207 E(BOND)=39.655 E(ANGL)=38.633 | | E(DIHE)=13.090 E(IMPR)=8.658 E(VDW )=27.106 E(ELEC)=43.719 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=4.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4075.280 E(kin)=7466.686 temperature=426.590 | | Etotal =-11541.966 grad(E)=32.898 E(BOND)=2456.695 E(ANGL)=2066.582 | | E(DIHE)=2886.677 E(IMPR)=327.711 E(VDW )=382.590 E(ELEC)=-19741.624 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=63.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.296 E(kin)=66.072 temperature=3.775 | | Etotal =157.181 grad(E)=0.281 E(BOND)=45.888 E(ANGL)=45.884 | | E(DIHE)=14.147 E(IMPR)=17.826 E(VDW )=42.720 E(ELEC)=114.348 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=5.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.02548 -0.05718 0.01393 ang. mom. [amu A/ps] : 259008.16712 146309.36854 152378.02849 kin. ener. [Kcal/mol] : 1.44311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-4626.821 E(kin)=6902.208 temperature=394.340 | | Etotal =-11529.029 grad(E)=32.318 E(BOND)=2389.625 E(ANGL)=2097.331 | | E(DIHE)=2909.366 E(IMPR)=460.773 E(VDW )=424.732 E(ELEC)=-19897.415 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=69.223 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5010.430 E(kin)=7095.471 temperature=405.382 | | Etotal =-12105.902 grad(E)=31.358 E(BOND)=2320.104 E(ANGL)=1901.401 | | E(DIHE)=2890.692 E(IMPR)=329.434 E(VDW )=382.618 E(ELEC)=-20011.096 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=69.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4826.270 E(kin)=7051.554 temperature=402.873 | | Etotal =-11877.824 grad(E)=31.650 E(BOND)=2340.820 E(ANGL)=1967.029 | | E(DIHE)=2891.816 E(IMPR)=348.842 E(VDW )=396.430 E(ELEC)=-19907.305 | | E(HARM)=0.000 E(CDIH)=15.904 E(NCS )=0.000 E(NOE )=68.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.769 E(kin)=44.086 temperature=2.519 | | Etotal =130.418 grad(E)=0.189 E(BOND)=38.086 E(ANGL)=45.305 | | E(DIHE)=8.147 E(IMPR)=30.645 E(VDW )=18.051 E(ELEC)=44.027 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5313.424 E(kin)=6985.230 temperature=399.084 | | Etotal =-12298.654 grad(E)=31.056 E(BOND)=2289.046 E(ANGL)=1927.637 | | E(DIHE)=2893.818 E(IMPR)=327.419 E(VDW )=576.622 E(ELEC)=-20404.918 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=78.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5187.913 E(kin)=7035.224 temperature=401.940 | | Etotal =-12223.137 grad(E)=31.285 E(BOND)=2311.281 E(ANGL)=1915.277 | | E(DIHE)=2885.448 E(IMPR)=318.404 E(VDW )=537.892 E(ELEC)=-20265.394 | | E(HARM)=0.000 E(CDIH)=12.302 E(NCS )=0.000 E(NOE )=61.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.200 E(kin)=33.440 temperature=1.911 | | Etotal =72.230 grad(E)=0.158 E(BOND)=28.413 E(ANGL)=20.132 | | E(DIHE)=7.077 E(IMPR)=10.980 E(VDW )=74.115 E(ELEC)=130.207 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=10.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5007.091 E(kin)=7043.389 temperature=402.406 | | Etotal =-12050.480 grad(E)=31.468 E(BOND)=2326.051 E(ANGL)=1941.153 | | E(DIHE)=2888.632 E(IMPR)=333.623 E(VDW )=467.161 E(ELEC)=-20086.349 | | E(HARM)=0.000 E(CDIH)=14.103 E(NCS )=0.000 E(NOE )=65.147 | | 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)=209.868 E(kin)=39.969 temperature=2.284 | | Etotal =202.295 grad(E)=0.252 E(BOND)=36.702 E(ANGL)=43.572 | | E(DIHE)=8.268 E(IMPR)=27.595 E(VDW )=88.951 E(ELEC)=203.723 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=8.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5332.287 E(kin)=7002.527 temperature=400.072 | | Etotal =-12334.814 grad(E)=31.061 E(BOND)=2211.629 E(ANGL)=1939.483 | | E(DIHE)=2866.672 E(IMPR)=333.506 E(VDW )=505.612 E(ELEC)=-20289.548 | | E(HARM)=0.000 E(CDIH)=27.437 E(NCS )=0.000 E(NOE )=70.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5315.237 E(kin)=7004.558 temperature=400.188 | | Etotal =-12319.795 grad(E)=31.107 E(BOND)=2285.389 E(ANGL)=1933.427 | | E(DIHE)=2877.830 E(IMPR)=327.818 E(VDW )=527.299 E(ELEC)=-20356.049 | | E(HARM)=0.000 E(CDIH)=17.138 E(NCS )=0.000 E(NOE )=67.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.012 E(kin)=34.031 temperature=1.944 | | Etotal =41.709 grad(E)=0.184 E(BOND)=34.152 E(ANGL)=25.059 | | E(DIHE)=11.789 E(IMPR)=12.479 E(VDW )=47.075 E(ELEC)=45.246 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=8.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5109.807 E(kin)=7030.445 temperature=401.667 | | Etotal =-12140.252 grad(E)=31.347 E(BOND)=2312.497 E(ANGL)=1938.578 | | E(DIHE)=2885.031 E(IMPR)=331.688 E(VDW )=487.207 E(ELEC)=-20176.249 | | E(HARM)=0.000 E(CDIH)=15.115 E(NCS )=0.000 E(NOE )=65.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.183 E(kin)=42.263 temperature=2.415 | | Etotal =209.714 grad(E)=0.287 E(BOND)=40.672 E(ANGL)=38.578 | | E(DIHE)=10.855 E(IMPR)=23.812 E(VDW )=82.567 E(ELEC)=210.986 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=8.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5505.538 E(kin)=7015.171 temperature=400.794 | | Etotal =-12520.709 grad(E)=31.091 E(BOND)=2286.665 E(ANGL)=1955.976 | | E(DIHE)=2883.780 E(IMPR)=326.011 E(VDW )=623.701 E(ELEC)=-20674.356 | | E(HARM)=0.000 E(CDIH)=14.717 E(NCS )=0.000 E(NOE )=62.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5362.789 E(kin)=7023.267 temperature=401.257 | | Etotal =-12386.057 grad(E)=31.080 E(BOND)=2286.964 E(ANGL)=1923.096 | | E(DIHE)=2880.680 E(IMPR)=334.043 E(VDW )=562.437 E(ELEC)=-20453.660 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=63.510 | | 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)=63.275 E(kin)=41.689 temperature=2.382 | | Etotal =88.525 grad(E)=0.196 E(BOND)=39.609 E(ANGL)=25.373 | | E(DIHE)=11.161 E(IMPR)=8.630 E(VDW )=46.085 E(ELEC)=127.770 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=3.320 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5173.052 E(kin)=7028.651 temperature=401.564 | | Etotal =-12201.703 grad(E)=31.281 E(BOND)=2306.113 E(ANGL)=1934.707 | | E(DIHE)=2883.943 E(IMPR)=332.277 E(VDW )=506.015 E(ELEC)=-20245.602 | | E(HARM)=0.000 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=65.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.901 E(kin)=42.235 temperature=2.413 | | Etotal =215.111 grad(E)=0.291 E(BOND)=41.894 E(ANGL)=36.360 | | E(DIHE)=11.093 E(IMPR)=21.093 E(VDW )=81.885 E(ELEC)=227.809 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=7.968 | | 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] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.03262 -0.01968 0.01970 ang. mom. [amu A/ps] : 240100.91796 -53336.00476 277985.80821 kin. ener. [Kcal/mol] : 0.64532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-5781.247 E(kin)=6595.674 temperature=376.827 | | Etotal =-12376.922 grad(E)=30.927 E(BOND)=2246.443 E(ANGL)=2009.580 | | E(DIHE)=2883.780 E(IMPR)=456.415 E(VDW )=623.701 E(ELEC)=-20674.356 | | E(HARM)=0.000 E(CDIH)=14.717 E(NCS )=0.000 E(NOE )=62.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6228.052 E(kin)=6650.877 temperature=379.981 | | Etotal =-12878.929 grad(E)=30.135 E(BOND)=2215.373 E(ANGL)=1842.392 | | E(DIHE)=2875.862 E(IMPR)=319.879 E(VDW )=573.956 E(ELEC)=-20798.971 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=78.971 | | 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)=-6044.394 E(kin)=6620.071 temperature=378.221 | | Etotal =-12664.465 grad(E)=30.490 E(BOND)=2236.620 E(ANGL)=1889.766 | | E(DIHE)=2877.941 E(IMPR)=362.506 E(VDW )=564.659 E(ELEC)=-20676.324 | | E(HARM)=0.000 E(CDIH)=16.059 E(NCS )=0.000 E(NOE )=64.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.412 E(kin)=45.942 temperature=2.625 | | Etotal =132.889 grad(E)=0.260 E(BOND)=43.450 E(ANGL)=48.695 | | E(DIHE)=13.067 E(IMPR)=33.863 E(VDW )=24.020 E(ELEC)=35.185 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=5.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6406.572 E(kin)=6652.718 temperature=380.086 | | Etotal =-13059.289 grad(E)=29.919 E(BOND)=2224.259 E(ANGL)=1768.810 | | E(DIHE)=2855.356 E(IMPR)=328.633 E(VDW )=589.544 E(ELEC)=-20903.421 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=64.594 | | 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)=-6330.754 E(kin)=6585.314 temperature=376.235 | | Etotal =-12916.067 grad(E)=30.171 E(BOND)=2213.040 E(ANGL)=1826.216 | | E(DIHE)=2877.045 E(IMPR)=330.240 E(VDW )=628.327 E(ELEC)=-20873.631 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=67.702 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.123 E(kin)=37.592 temperature=2.148 | | Etotal =48.289 grad(E)=0.165 E(BOND)=22.773 E(ANGL)=34.323 | | E(DIHE)=11.719 E(IMPR)=10.143 E(VDW )=41.004 E(ELEC)=41.535 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=3.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6187.574 E(kin)=6602.693 temperature=377.228 | | Etotal =-12790.266 grad(E)=30.331 E(BOND)=2224.830 E(ANGL)=1857.991 | | E(DIHE)=2877.493 E(IMPR)=346.373 E(VDW )=596.493 E(ELEC)=-20774.977 | | E(HARM)=0.000 E(CDIH)=15.527 E(NCS )=0.000 E(NOE )=66.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.299 E(kin)=45.431 temperature=2.596 | | Etotal =160.691 grad(E)=0.270 E(BOND)=36.637 E(ANGL)=52.766 | | E(DIHE)=12.419 E(IMPR)=29.750 E(VDW )=46.288 E(ELEC)=105.897 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=5.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6433.367 E(kin)=6591.023 temperature=376.562 | | Etotal =-13024.391 grad(E)=30.154 E(BOND)=2188.944 E(ANGL)=1820.589 | | E(DIHE)=2862.849 E(IMPR)=299.171 E(VDW )=636.535 E(ELEC)=-20912.811 | | E(HARM)=0.000 E(CDIH)=14.681 E(NCS )=0.000 E(NOE )=65.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6473.683 E(kin)=6566.072 temperature=375.136 | | Etotal =-13039.755 grad(E)=30.024 E(BOND)=2201.645 E(ANGL)=1799.939 | | E(DIHE)=2872.007 E(IMPR)=319.018 E(VDW )=637.557 E(ELEC)=-20943.215 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=59.755 | | 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)=36.185 E(kin)=39.546 temperature=2.259 | | Etotal =47.922 grad(E)=0.160 E(BOND)=27.549 E(ANGL)=29.155 | | E(DIHE)=7.834 E(IMPR)=12.666 E(VDW )=40.445 E(ELEC)=18.079 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=5.773 | | 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)=-6282.944 E(kin)=6590.486 temperature=376.531 | | Etotal =-12873.429 grad(E)=30.229 E(BOND)=2217.102 E(ANGL)=1838.640 | | E(DIHE)=2875.664 E(IMPR)=337.255 E(VDW )=610.181 E(ELEC)=-20831.056 | | E(HARM)=0.000 E(CDIH)=14.864 E(NCS )=0.000 E(NOE )=63.921 | | 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 150 steps ----------------------- | E(kin)+E(total)=198.364 E(kin)=46.854 temperature=2.677 | | Etotal =178.359 grad(E)=0.279 E(BOND)=35.599 E(ANGL)=53.744 | | E(DIHE)=11.400 E(IMPR)=28.457 E(VDW )=48.460 E(ELEC)=117.791 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6488.507 E(kin)=6573.611 temperature=375.567 | | Etotal =-13062.118 grad(E)=30.006 E(BOND)=2157.403 E(ANGL)=1874.619 | | E(DIHE)=2871.622 E(IMPR)=318.820 E(VDW )=630.691 E(ELEC)=-20990.034 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=61.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6477.278 E(kin)=6570.036 temperature=375.362 | | Etotal =-13047.313 grad(E)=30.041 E(BOND)=2204.015 E(ANGL)=1818.521 | | E(DIHE)=2868.499 E(IMPR)=318.402 E(VDW )=673.938 E(ELEC)=-21009.688 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=64.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.851 E(kin)=27.170 temperature=1.552 | | Etotal =26.380 grad(E)=0.113 E(BOND)=32.119 E(ANGL)=31.651 | | E(DIHE)=5.958 E(IMPR)=11.589 E(VDW )=33.716 E(ELEC)=40.047 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6331.527 E(kin)=6585.373 temperature=376.239 | | Etotal =-12916.900 grad(E)=30.182 E(BOND)=2213.830 E(ANGL)=1833.611 | | E(DIHE)=2873.873 E(IMPR)=332.541 E(VDW )=626.120 E(ELEC)=-20875.714 | | E(HARM)=0.000 E(CDIH)=14.670 E(NCS )=0.000 E(NOE )=64.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.435 E(kin)=43.697 temperature=2.497 | | Etotal =172.343 grad(E)=0.261 E(BOND)=35.220 E(ANGL)=49.927 | | E(DIHE)=10.769 E(IMPR)=26.600 E(VDW )=52.987 E(ELEC)=129.576 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=5.875 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.03828 0.03964 0.05618 ang. mom. [amu A/ps] : 216476.13594 29783.21224 224969.38214 kin. ener. [Kcal/mol] : 2.17296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-6851.022 E(kin)=6067.274 temperature=346.638 | | Etotal =-12918.297 grad(E)=29.923 E(BOND)=2119.667 E(ANGL)=1928.648 | | E(DIHE)=2871.622 E(IMPR)=446.348 E(VDW )=630.691 E(ELEC)=-20990.034 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=61.651 | | 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 715987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7280.693 E(kin)=6066.290 temperature=346.582 | | Etotal =-13346.984 grad(E)=29.523 E(BOND)=2037.092 E(ANGL)=1774.529 | | E(DIHE)=2867.260 E(IMPR)=334.593 E(VDW )=646.112 E(ELEC)=-21079.989 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=58.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7090.976 E(kin)=6178.583 temperature=352.998 | | Etotal =-13269.558 grad(E)=29.348 E(BOND)=2110.272 E(ANGL)=1736.377 | | E(DIHE)=2879.536 E(IMPR)=352.342 E(VDW )=656.237 E(ELEC)=-21077.959 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=60.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.950 E(kin)=52.947 temperature=3.025 | | Etotal =159.539 grad(E)=0.294 E(BOND)=60.852 E(ANGL)=63.327 | | E(DIHE)=9.493 E(IMPR)=35.013 E(VDW )=26.734 E(ELEC)=100.267 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7374.729 E(kin)=6151.506 temperature=351.451 | | Etotal =-13526.235 grad(E)=29.167 E(BOND)=2046.750 E(ANGL)=1702.703 | | E(DIHE)=2908.320 E(IMPR)=352.519 E(VDW )=649.475 E(ELEC)=-21257.602 | | E(HARM)=0.000 E(CDIH)=14.413 E(NCS )=0.000 E(NOE )=57.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7304.724 E(kin)=6139.227 temperature=350.749 | | Etotal =-13443.951 grad(E)=29.135 E(BOND)=2092.611 E(ANGL)=1717.345 | | E(DIHE)=2889.290 E(IMPR)=321.886 E(VDW )=626.544 E(ELEC)=-21162.096 | | E(HARM)=0.000 E(CDIH)=12.632 E(NCS )=0.000 E(NOE )=57.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.770 E(kin)=32.993 temperature=1.885 | | Etotal =48.859 grad(E)=0.172 E(BOND)=53.886 E(ANGL)=28.206 | | E(DIHE)=8.658 E(IMPR)=12.732 E(VDW )=29.717 E(ELEC)=95.817 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=4.195 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7197.850 E(kin)=6158.905 temperature=351.874 | | Etotal =-13356.755 grad(E)=29.242 E(BOND)=2101.442 E(ANGL)=1726.861 | | E(DIHE)=2884.413 E(IMPR)=337.114 E(VDW )=641.391 E(ELEC)=-21120.028 | | E(HARM)=0.000 E(CDIH)=13.064 E(NCS )=0.000 E(NOE )=58.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.591 E(kin)=48.303 temperature=2.760 | | Etotal =146.708 grad(E)=0.263 E(BOND)=58.149 E(ANGL)=49.935 | | E(DIHE)=10.311 E(IMPR)=30.429 E(VDW )=31.927 E(ELEC)=106.710 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7391.415 E(kin)=6136.506 temperature=350.594 | | Etotal =-13527.922 grad(E)=29.297 E(BOND)=2010.194 E(ANGL)=1706.844 | | E(DIHE)=2887.132 E(IMPR)=310.274 E(VDW )=684.546 E(ELEC)=-21218.391 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=78.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7375.556 E(kin)=6128.092 temperature=350.113 | | Etotal =-13503.648 grad(E)=29.088 E(BOND)=2095.126 E(ANGL)=1690.684 | | E(DIHE)=2893.512 E(IMPR)=311.907 E(VDW )=743.171 E(ELEC)=-21317.247 | | E(HARM)=0.000 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=67.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.427 E(kin)=31.997 temperature=1.828 | | Etotal =33.954 grad(E)=0.147 E(BOND)=48.486 E(ANGL)=26.877 | | E(DIHE)=12.705 E(IMPR)=14.427 E(VDW )=38.902 E(ELEC)=45.415 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=7.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7257.085 E(kin)=6148.634 temperature=351.287 | | Etotal =-13405.719 grad(E)=29.191 E(BOND)=2099.336 E(ANGL)=1714.802 | | E(DIHE)=2887.446 E(IMPR)=328.712 E(VDW )=675.318 E(ELEC)=-21185.767 | | E(HARM)=0.000 E(CDIH)=12.765 E(NCS )=0.000 E(NOE )=61.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.201 E(kin)=45.910 temperature=2.623 | | Etotal =139.743 grad(E)=0.242 E(BOND)=55.197 E(ANGL)=46.839 | | E(DIHE)=11.962 E(IMPR)=28.772 E(VDW )=59.043 E(ELEC)=130.085 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=7.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7447.001 E(kin)=6187.953 temperature=353.533 | | Etotal =-13634.954 grad(E)=29.051 E(BOND)=2033.523 E(ANGL)=1727.527 | | E(DIHE)=2887.791 E(IMPR)=308.006 E(VDW )=757.461 E(ELEC)=-21422.894 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=63.575 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7445.795 E(kin)=6134.121 temperature=350.458 | | Etotal =-13579.916 grad(E)=29.018 E(BOND)=2088.595 E(ANGL)=1698.629 | | E(DIHE)=2873.934 E(IMPR)=322.415 E(VDW )=738.727 E(ELEC)=-21381.225 | | E(HARM)=0.000 E(CDIH)=12.856 E(NCS )=0.000 E(NOE )=66.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.322 E(kin)=41.652 temperature=2.380 | | Etotal =45.137 grad(E)=0.130 E(BOND)=62.293 E(ANGL)=37.030 | | E(DIHE)=7.950 E(IMPR)=9.490 E(VDW )=41.089 E(ELEC)=72.858 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=6.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7304.263 E(kin)=6145.006 temperature=351.079 | | Etotal =-13449.268 grad(E)=29.147 E(BOND)=2096.651 E(ANGL)=1710.759 | | E(DIHE)=2884.068 E(IMPR)=327.138 E(VDW )=691.170 E(ELEC)=-21234.632 | | E(HARM)=0.000 E(CDIH)=12.788 E(NCS )=0.000 E(NOE )=62.790 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.075 E(kin)=45.321 temperature=2.589 | | Etotal =144.378 grad(E)=0.232 E(BOND)=57.243 E(ANGL)=45.136 | | E(DIHE)=12.544 E(IMPR)=25.512 E(VDW )=61.567 E(ELEC)=145.540 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=7.069 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.00978 -0.00719 0.00926 ang. mom. [amu A/ps] :-110099.81407 54544.13696 -34494.28605 kin. ener. [Kcal/mol] : 0.08178 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-7817.154 E(kin)=5678.154 temperature=324.407 | | Etotal =-13495.308 grad(E)=29.054 E(BOND)=2000.642 E(ANGL)=1776.852 | | E(DIHE)=2887.791 E(IMPR)=431.208 E(VDW )=757.461 E(ELEC)=-21422.894 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=63.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8266.939 E(kin)=5682.813 temperature=324.673 | | Etotal =-13949.751 grad(E)=28.541 E(BOND)=1928.640 E(ANGL)=1631.498 | | E(DIHE)=2879.903 E(IMPR)=304.349 E(VDW )=710.436 E(ELEC)=-21484.784 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=66.193 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8129.653 E(kin)=5744.553 temperature=328.201 | | Etotal =-13874.206 grad(E)=28.412 E(BOND)=2005.422 E(ANGL)=1630.329 | | E(DIHE)=2873.427 E(IMPR)=330.174 E(VDW )=725.940 E(ELEC)=-21520.725 | | E(HARM)=0.000 E(CDIH)=14.172 E(NCS )=0.000 E(NOE )=67.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.838 E(kin)=53.927 temperature=3.081 | | Etotal =116.008 grad(E)=0.288 E(BOND)=53.571 E(ANGL)=35.717 | | E(DIHE)=8.423 E(IMPR)=24.872 E(VDW )=35.471 E(ELEC)=50.748 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=5.410 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8434.276 E(kin)=5671.976 temperature=324.054 | | Etotal =-14106.252 grad(E)=28.245 E(BOND)=1912.203 E(ANGL)=1571.642 | | E(DIHE)=2879.733 E(IMPR)=301.732 E(VDW )=675.688 E(ELEC)=-21518.776 | | E(HARM)=0.000 E(CDIH)=17.250 E(NCS )=0.000 E(NOE )=54.276 | | 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)=-8390.132 E(kin)=5708.392 temperature=326.135 | | Etotal =-14098.524 grad(E)=28.105 E(BOND)=1975.146 E(ANGL)=1574.014 | | E(DIHE)=2881.553 E(IMPR)=317.859 E(VDW )=693.049 E(ELEC)=-21619.025 | | E(HARM)=0.000 E(CDIH)=12.705 E(NCS )=0.000 E(NOE )=66.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.077 E(kin)=40.388 temperature=2.307 | | Etotal =53.751 grad(E)=0.194 E(BOND)=53.862 E(ANGL)=26.642 | | E(DIHE)=6.876 E(IMPR)=15.579 E(VDW )=21.539 E(ELEC)=55.505 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=5.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8259.892 E(kin)=5726.472 temperature=327.168 | | Etotal =-13986.365 grad(E)=28.259 E(BOND)=1990.284 E(ANGL)=1602.171 | | E(DIHE)=2877.490 E(IMPR)=324.016 E(VDW )=709.494 E(ELEC)=-21569.875 | | E(HARM)=0.000 E(CDIH)=13.438 E(NCS )=0.000 E(NOE )=66.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.627 E(kin)=50.956 temperature=2.911 | | Etotal =144.060 grad(E)=0.289 E(BOND)=55.809 E(ANGL)=42.256 | | E(DIHE)=8.696 E(IMPR)=21.647 E(VDW )=33.638 E(ELEC)=72.414 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=5.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726259 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)=-8504.675 E(kin)=5660.606 temperature=323.404 | | Etotal =-14165.281 grad(E)=27.897 E(BOND)=1929.532 E(ANGL)=1552.701 | | E(DIHE)=2874.484 E(IMPR)=313.894 E(VDW )=664.771 E(ELEC)=-21580.722 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=72.379 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8486.621 E(kin)=5696.174 temperature=325.437 | | Etotal =-14182.795 grad(E)=27.958 E(BOND)=1964.224 E(ANGL)=1575.926 | | E(DIHE)=2882.485 E(IMPR)=298.140 E(VDW )=690.733 E(ELEC)=-21666.759 | | E(HARM)=0.000 E(CDIH)=11.160 E(NCS )=0.000 E(NOE )=61.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.457 E(kin)=36.829 temperature=2.104 | | Etotal =40.548 grad(E)=0.223 E(BOND)=50.925 E(ANGL)=20.667 | | E(DIHE)=5.887 E(IMPR)=8.514 E(VDW )=18.297 E(ELEC)=48.634 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=6.292 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8335.469 E(kin)=5716.373 temperature=326.591 | | Etotal =-14051.841 grad(E)=28.158 E(BOND)=1981.597 E(ANGL)=1593.423 | | E(DIHE)=2879.155 E(IMPR)=315.391 E(VDW )=703.241 E(ELEC)=-21602.170 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=64.843 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.306 E(kin)=48.859 temperature=2.791 | | Etotal =151.519 grad(E)=0.304 E(BOND)=55.604 E(ANGL)=38.547 | | E(DIHE)=8.216 E(IMPR)=22.030 E(VDW )=30.727 E(ELEC)=79.814 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=6.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8487.113 E(kin)=5709.646 temperature=326.206 | | Etotal =-14196.759 grad(E)=27.778 E(BOND)=1961.792 E(ANGL)=1579.841 | | E(DIHE)=2868.405 E(IMPR)=319.895 E(VDW )=815.552 E(ELEC)=-21814.165 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=60.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8508.733 E(kin)=5686.846 temperature=324.904 | | Etotal =-14195.579 grad(E)=27.943 E(BOND)=1971.108 E(ANGL)=1586.053 | | E(DIHE)=2871.766 E(IMPR)=305.179 E(VDW )=753.312 E(ELEC)=-21760.626 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=66.025 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.979 E(kin)=32.697 temperature=1.868 | | Etotal =34.773 grad(E)=0.205 E(BOND)=48.158 E(ANGL)=35.410 | | E(DIHE)=5.559 E(IMPR)=10.583 E(VDW )=48.470 E(ELEC)=69.577 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8378.785 E(kin)=5708.991 temperature=326.169 | | Etotal =-14087.776 grad(E)=28.105 E(BOND)=1978.975 E(ANGL)=1591.580 | | E(DIHE)=2877.308 E(IMPR)=312.838 E(VDW )=715.758 E(ELEC)=-21641.784 | | E(HARM)=0.000 E(CDIH)=12.410 E(NCS )=0.000 E(NOE )=65.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.266 E(kin)=47.129 temperature=2.693 | | Etotal =146.269 grad(E)=0.298 E(BOND)=54.031 E(ANGL)=37.921 | | E(DIHE)=8.282 E(IMPR)=20.287 E(VDW )=42.018 E(ELEC)=103.420 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=5.874 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.00137 -0.00516 -0.01039 ang. mom. [amu A/ps] : 189819.25758-248349.52170 202896.93710 kin. ener. [Kcal/mol] : 0.04789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-8819.938 E(kin)=5235.700 temperature=299.129 | | Etotal =-14055.638 grad(E)=27.921 E(BOND)=1929.097 E(ANGL)=1628.182 | | E(DIHE)=2868.405 E(IMPR)=445.370 E(VDW )=815.552 E(ELEC)=-21814.165 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=60.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9341.156 E(kin)=5356.733 temperature=306.043 | | Etotal =-14697.889 grad(E)=26.738 E(BOND)=1837.936 E(ANGL)=1447.766 | | E(DIHE)=2871.148 E(IMPR)=300.823 E(VDW )=764.098 E(ELEC)=-21998.146 | | E(HARM)=0.000 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=69.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9124.544 E(kin)=5317.362 temperature=303.794 | | Etotal =-14441.906 grad(E)=27.149 E(BOND)=1902.447 E(ANGL)=1511.931 | | E(DIHE)=2870.506 E(IMPR)=314.646 E(VDW )=780.344 E(ELEC)=-21902.492 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=69.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.765 E(kin)=49.011 temperature=2.800 | | Etotal =135.214 grad(E)=0.352 E(BOND)=44.518 E(ANGL)=53.276 | | E(DIHE)=5.846 E(IMPR)=32.915 E(VDW )=34.349 E(ELEC)=38.401 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=3.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9515.315 E(kin)=5311.280 temperature=303.447 | | Etotal =-14826.596 grad(E)=26.453 E(BOND)=1885.772 E(ANGL)=1404.609 | | E(DIHE)=2864.627 E(IMPR)=274.230 E(VDW )=867.485 E(ELEC)=-22199.919 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=65.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9444.611 E(kin)=5270.924 temperature=301.141 | | Etotal =-14715.535 grad(E)=26.771 E(BOND)=1873.842 E(ANGL)=1455.555 | | E(DIHE)=2873.088 E(IMPR)=289.136 E(VDW )=851.598 E(ELEC)=-22133.669 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=63.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.178 E(kin)=33.824 temperature=1.932 | | Etotal =54.163 grad(E)=0.317 E(BOND)=31.571 E(ANGL)=29.079 | | E(DIHE)=4.548 E(IMPR)=7.365 E(VDW )=35.730 E(ELEC)=70.341 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9284.577 E(kin)=5294.143 temperature=302.468 | | Etotal =-14578.720 grad(E)=26.960 E(BOND)=1888.145 E(ANGL)=1483.743 | | E(DIHE)=2871.797 E(IMPR)=301.891 E(VDW )=815.971 E(ELEC)=-22018.080 | | E(HARM)=0.000 E(CDIH)=11.419 E(NCS )=0.000 E(NOE )=66.395 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.165 E(kin)=48.085 temperature=2.747 | | Etotal =171.250 grad(E)=0.385 E(BOND)=41.156 E(ANGL)=51.347 | | E(DIHE)=5.394 E(IMPR)=27.046 E(VDW )=49.975 E(ELEC)=128.732 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9575.314 E(kin)=5246.956 temperature=299.772 | | Etotal =-14822.270 grad(E)=26.329 E(BOND)=1847.074 E(ANGL)=1478.155 | | E(DIHE)=2867.333 E(IMPR)=296.599 E(VDW )=879.003 E(ELEC)=-22263.300 | | E(HARM)=0.000 E(CDIH)=15.057 E(NCS )=0.000 E(NOE )=57.810 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9596.902 E(kin)=5256.358 temperature=300.309 | | Etotal =-14853.260 grad(E)=26.538 E(BOND)=1859.832 E(ANGL)=1444.670 | | E(DIHE)=2868.207 E(IMPR)=289.898 E(VDW )=882.130 E(ELEC)=-22270.324 | | E(HARM)=0.000 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=63.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.654 E(kin)=41.401 temperature=2.365 | | Etotal =43.600 grad(E)=0.280 E(BOND)=32.641 E(ANGL)=31.648 | | E(DIHE)=6.862 E(IMPR)=6.364 E(VDW )=22.326 E(ELEC)=23.067 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=5.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9388.685 E(kin)=5281.548 temperature=301.748 | | Etotal =-14670.234 grad(E)=26.819 E(BOND)=1878.707 E(ANGL)=1470.719 | | E(DIHE)=2870.600 E(IMPR)=297.893 E(VDW )=838.024 E(ELEC)=-22102.161 | | E(HARM)=0.000 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=65.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.484 E(kin)=49.296 temperature=2.816 | | Etotal =192.182 grad(E)=0.405 E(BOND)=40.774 E(ANGL)=49.303 | | E(DIHE)=6.161 E(IMPR)=23.090 E(VDW )=52.951 E(ELEC)=159.263 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=5.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9633.962 E(kin)=5224.889 temperature=298.511 | | Etotal =-14858.850 grad(E)=26.580 E(BOND)=1873.571 E(ANGL)=1445.348 | | E(DIHE)=2887.144 E(IMPR)=279.056 E(VDW )=916.196 E(ELEC)=-22333.000 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=59.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9609.328 E(kin)=5258.441 temperature=300.428 | | Etotal =-14867.769 grad(E)=26.541 E(BOND)=1855.395 E(ANGL)=1441.509 | | E(DIHE)=2877.660 E(IMPR)=291.035 E(VDW )=876.335 E(ELEC)=-22286.294 | | E(HARM)=0.000 E(CDIH)=12.922 E(NCS )=0.000 E(NOE )=63.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.654 E(kin)=28.488 temperature=1.628 | | Etotal =36.080 grad(E)=0.184 E(BOND)=27.048 E(ANGL)=19.021 | | E(DIHE)=7.977 E(IMPR)=9.035 E(VDW )=27.654 E(ELEC)=37.939 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=4.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9443.846 E(kin)=5275.771 temperature=301.418 | | Etotal =-14719.617 grad(E)=26.750 E(BOND)=1872.879 E(ANGL)=1463.416 | | E(DIHE)=2872.365 E(IMPR)=296.179 E(VDW )=847.602 E(ELEC)=-22148.194 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=64.945 | | 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 200 steps ----------------------- | E(kin)+E(total)=210.875 E(kin)=46.104 temperature=2.634 | | Etotal =187.995 grad(E)=0.382 E(BOND)=39.137 E(ANGL)=45.536 | | E(DIHE)=7.329 E(IMPR)=20.714 E(VDW )=50.688 E(ELEC)=160.438 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=5.353 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.00386 0.00786 0.01432 ang. mom. [amu A/ps] : 214220.67710 80131.54010 -34939.29767 kin. ener. [Kcal/mol] : 0.09888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-9999.286 E(kin)=4755.431 temperature=271.690 | | Etotal =-14754.716 grad(E)=26.779 E(BOND)=1844.383 E(ANGL)=1488.463 | | E(DIHE)=2887.144 E(IMPR)=369.262 E(VDW )=916.196 E(ELEC)=-22333.000 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=59.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10529.857 E(kin)=4816.317 temperature=275.168 | | Etotal =-15346.174 grad(E)=26.104 E(BOND)=1834.695 E(ANGL)=1376.085 | | E(DIHE)=2868.608 E(IMPR)=284.060 E(VDW )=910.772 E(ELEC)=-22680.289 | | E(HARM)=0.000 E(CDIH)=11.682 E(NCS )=0.000 E(NOE )=48.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10300.068 E(kin)=4880.276 temperature=278.822 | | Etotal =-15180.343 grad(E)=26.064 E(BOND)=1805.796 E(ANGL)=1384.032 | | E(DIHE)=2869.394 E(IMPR)=296.110 E(VDW )=874.227 E(ELEC)=-22484.241 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=62.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.765 E(kin)=47.714 temperature=2.726 | | Etotal =173.681 grad(E)=0.313 E(BOND)=37.146 E(ANGL)=32.117 | | E(DIHE)=9.113 E(IMPR)=15.718 E(VDW )=23.823 E(ELEC)=98.912 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=6.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10607.326 E(kin)=4885.365 temperature=279.113 | | Etotal =-15492.691 grad(E)=25.439 E(BOND)=1772.212 E(ANGL)=1326.365 | | E(DIHE)=2866.073 E(IMPR)=258.591 E(VDW )=1015.448 E(ELEC)=-22813.178 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=74.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10591.358 E(kin)=4823.288 temperature=275.566 | | Etotal =-15414.646 grad(E)=25.696 E(BOND)=1779.831 E(ANGL)=1332.724 | | E(DIHE)=2871.261 E(IMPR)=272.931 E(VDW )=975.880 E(ELEC)=-22721.254 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=65.189 | | 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)=15.451 E(kin)=32.965 temperature=1.883 | | Etotal =30.725 grad(E)=0.214 E(BOND)=30.245 E(ANGL)=26.324 | | E(DIHE)=7.823 E(IMPR)=11.194 E(VDW )=28.857 E(ELEC)=44.962 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=5.942 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10445.713 E(kin)=4851.782 temperature=277.194 | | Etotal =-15297.495 grad(E)=25.880 E(BOND)=1792.813 E(ANGL)=1358.378 | | E(DIHE)=2870.328 E(IMPR)=284.521 E(VDW )=925.054 E(ELEC)=-22602.747 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=63.877 | | 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 100 steps ----------------------- | E(kin)+E(total)=195.961 E(kin)=49.935 temperature=2.853 | | Etotal =171.111 grad(E)=0.325 E(BOND)=36.274 E(ANGL)=38.992 | | E(DIHE)=8.544 E(IMPR)=17.903 E(VDW )=57.301 E(ELEC)=141.231 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=6.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10768.384 E(kin)=4855.449 temperature=277.404 | | Etotal =-15623.833 grad(E)=25.216 E(BOND)=1735.849 E(ANGL)=1270.330 | | E(DIHE)=2858.967 E(IMPR)=273.892 E(VDW )=928.427 E(ELEC)=-22769.180 | | E(HARM)=0.000 E(CDIH)=9.874 E(NCS )=0.000 E(NOE )=68.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10705.172 E(kin)=4832.279 temperature=276.080 | | Etotal =-15537.451 grad(E)=25.568 E(BOND)=1772.657 E(ANGL)=1317.696 | | E(DIHE)=2856.355 E(IMPR)=267.709 E(VDW )=1015.631 E(ELEC)=-22842.143 | | E(HARM)=0.000 E(CDIH)=10.186 E(NCS )=0.000 E(NOE )=64.457 | | 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)=58.378 E(kin)=31.144 temperature=1.779 | | Etotal =61.372 grad(E)=0.173 E(BOND)=29.034 E(ANGL)=30.663 | | E(DIHE)=6.318 E(IMPR)=8.688 E(VDW )=35.449 E(ELEC)=40.494 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10532.199 E(kin)=4845.281 temperature=276.823 | | Etotal =-15377.480 grad(E)=25.776 E(BOND)=1786.094 E(ANGL)=1344.817 | | E(DIHE)=2865.670 E(IMPR)=278.917 E(VDW )=955.246 E(ELEC)=-22682.546 | | E(HARM)=0.000 E(CDIH)=10.251 E(NCS )=0.000 E(NOE )=64.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.197 E(kin)=45.500 temperature=2.600 | | Etotal =183.222 grad(E)=0.319 E(BOND)=35.334 E(ANGL)=41.168 | | E(DIHE)=10.264 E(IMPR)=17.368 E(VDW )=66.566 E(ELEC)=163.033 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=6.053 | | 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 738750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10771.306 E(kin)=4848.508 temperature=277.007 | | Etotal =-15619.814 grad(E)=25.192 E(BOND)=1774.487 E(ANGL)=1325.644 | | E(DIHE)=2864.104 E(IMPR)=291.577 E(VDW )=1024.651 E(ELEC)=-22965.986 | | E(HARM)=0.000 E(CDIH)=11.539 E(NCS )=0.000 E(NOE )=54.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10737.837 E(kin)=4813.410 temperature=275.002 | | Etotal =-15551.247 grad(E)=25.510 E(BOND)=1768.006 E(ANGL)=1333.146 | | E(DIHE)=2872.062 E(IMPR)=272.617 E(VDW )=1009.477 E(ELEC)=-22876.167 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=60.196 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.905 E(kin)=34.561 temperature=1.975 | | Etotal =39.310 grad(E)=0.186 E(BOND)=28.139 E(ANGL)=29.217 | | E(DIHE)=10.498 E(IMPR)=11.856 E(VDW )=33.956 E(ELEC)=74.788 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=3.778 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10583.609 E(kin)=4837.313 temperature=276.368 | | Etotal =-15420.922 grad(E)=25.710 E(BOND)=1781.572 E(ANGL)=1341.899 | | E(DIHE)=2867.268 E(IMPR)=277.342 E(VDW )=968.804 E(ELEC)=-22730.951 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=63.102 | | 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 200 steps ----------------------- | E(kin)+E(total)=198.353 E(kin)=45.185 temperature=2.582 | | Etotal =176.707 grad(E)=0.314 E(BOND)=34.578 E(ANGL)=38.859 | | E(DIHE)=10.688 E(IMPR)=16.395 E(VDW )=64.521 E(ELEC)=168.411 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=5.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.00069 0.02378 -0.00241 ang. mom. [amu A/ps] : 112239.03155 -61589.47645 111617.98574 kin. ener. [Kcal/mol] : 0.20064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-11197.765 E(kin)=4314.537 temperature=246.500 | | Etotal =-15512.302 grad(E)=25.545 E(BOND)=1748.010 E(ANGL)=1369.377 | | E(DIHE)=2864.104 E(IMPR)=381.832 E(VDW )=1024.651 E(ELEC)=-22965.986 | | E(HARM)=0.000 E(CDIH)=11.539 E(NCS )=0.000 E(NOE )=54.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11566.955 E(kin)=4403.843 temperature=251.602 | | Etotal =-15970.798 grad(E)=24.574 E(BOND)=1719.400 E(ANGL)=1274.824 | | E(DIHE)=2855.924 E(IMPR)=248.025 E(VDW )=1052.051 E(ELEC)=-23190.935 | | E(HARM)=0.000 E(CDIH)=13.387 E(NCS )=0.000 E(NOE )=56.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11398.413 E(kin)=4422.099 temperature=252.645 | | Etotal =-15820.512 grad(E)=25.027 E(BOND)=1693.745 E(ANGL)=1305.337 | | E(DIHE)=2873.552 E(IMPR)=271.830 E(VDW )=1026.436 E(ELEC)=-23064.061 | | E(HARM)=0.000 E(CDIH)=10.685 E(NCS )=0.000 E(NOE )=61.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.754 E(kin)=43.751 temperature=2.500 | | Etotal =124.464 grad(E)=0.353 E(BOND)=34.668 E(ANGL)=40.217 | | E(DIHE)=6.112 E(IMPR)=19.066 E(VDW )=29.230 E(ELEC)=82.901 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=4.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11662.971 E(kin)=4365.101 temperature=249.389 | | Etotal =-16028.072 grad(E)=24.451 E(BOND)=1685.547 E(ANGL)=1267.516 | | E(DIHE)=2863.632 E(IMPR)=269.157 E(VDW )=991.929 E(ELEC)=-23186.511 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=66.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11619.880 E(kin)=4386.853 temperature=250.632 | | Etotal =-16006.733 grad(E)=24.702 E(BOND)=1679.374 E(ANGL)=1255.834 | | E(DIHE)=2861.766 E(IMPR)=254.390 E(VDW )=1038.370 E(ELEC)=-23167.667 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=60.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.984 E(kin)=28.543 temperature=1.631 | | Etotal =33.444 grad(E)=0.138 E(BOND)=23.509 E(ANGL)=22.027 | | E(DIHE)=5.021 E(IMPR)=13.084 E(VDW )=15.988 E(ELEC)=42.928 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11509.147 E(kin)=4404.476 temperature=251.639 | | Etotal =-15913.622 grad(E)=24.865 E(BOND)=1686.560 E(ANGL)=1280.585 | | E(DIHE)=2867.659 E(IMPR)=263.110 E(VDW )=1032.403 E(ELEC)=-23115.864 | | E(HARM)=0.000 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=61.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.083 E(kin)=40.927 temperature=2.338 | | Etotal =130.286 grad(E)=0.314 E(BOND)=30.478 E(ANGL)=40.791 | | E(DIHE)=8.125 E(IMPR)=18.531 E(VDW )=24.302 E(ELEC)=83.912 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11726.473 E(kin)=4402.224 temperature=251.510 | | Etotal =-16128.697 grad(E)=24.565 E(BOND)=1648.335 E(ANGL)=1236.042 | | E(DIHE)=2883.699 E(IMPR)=260.471 E(VDW )=1022.565 E(ELEC)=-23256.054 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=62.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11702.726 E(kin)=4385.003 temperature=250.526 | | Etotal =-16087.730 grad(E)=24.566 E(BOND)=1660.597 E(ANGL)=1244.239 | | E(DIHE)=2882.252 E(IMPR)=263.818 E(VDW )=1012.899 E(ELEC)=-23229.875 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=68.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.983 E(kin)=30.084 temperature=1.719 | | Etotal =36.469 grad(E)=0.167 E(BOND)=37.060 E(ANGL)=13.881 | | E(DIHE)=11.688 E(IMPR)=14.260 E(VDW )=23.635 E(ELEC)=52.609 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11573.673 E(kin)=4397.985 temperature=251.268 | | Etotal =-15971.658 grad(E)=24.765 E(BOND)=1677.905 E(ANGL)=1268.470 | | E(DIHE)=2872.524 E(IMPR)=263.346 E(VDW )=1025.902 E(ELEC)=-23153.868 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=63.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.700 E(kin)=38.764 temperature=2.215 | | Etotal =136.000 grad(E)=0.308 E(BOND)=35.027 E(ANGL)=38.303 | | E(DIHE)=11.699 E(IMPR)=17.228 E(VDW )=25.777 E(ELEC)=92.224 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11771.140 E(kin)=4334.768 temperature=247.656 | | Etotal =-16105.908 grad(E)=24.597 E(BOND)=1645.652 E(ANGL)=1256.085 | | E(DIHE)=2883.450 E(IMPR)=250.560 E(VDW )=1112.673 E(ELEC)=-23316.175 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=49.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11747.548 E(kin)=4380.115 temperature=250.247 | | Etotal =-16127.663 grad(E)=24.527 E(BOND)=1662.255 E(ANGL)=1247.648 | | E(DIHE)=2874.610 E(IMPR)=261.398 E(VDW )=1078.342 E(ELEC)=-23319.386 | | E(HARM)=0.000 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=57.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.527 E(kin)=26.695 temperature=1.525 | | Etotal =27.979 grad(E)=0.182 E(BOND)=35.596 E(ANGL)=19.158 | | E(DIHE)=4.281 E(IMPR)=11.307 E(VDW )=42.869 E(ELEC)=52.493 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=4.370 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11617.142 E(kin)=4393.517 temperature=251.013 | | Etotal =-16010.659 grad(E)=24.706 E(BOND)=1673.993 E(ANGL)=1263.264 | | E(DIHE)=2873.045 E(IMPR)=262.859 E(VDW )=1039.012 E(ELEC)=-23195.247 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=61.865 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.031 E(kin)=36.946 temperature=2.111 | | Etotal =136.495 grad(E)=0.300 E(BOND)=35.817 E(ANGL)=35.684 | | E(DIHE)=10.395 E(IMPR)=15.978 E(VDW )=38.385 E(ELEC)=110.475 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=6.270 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.01920 -0.00257 0.00051 ang. mom. [amu A/ps] : -6881.64162 162306.14106 139431.97365 kin. ener. [Kcal/mol] : 0.13173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-11991.634 E(kin)=4015.359 temperature=229.407 | | Etotal =-16006.993 grad(E)=25.173 E(BOND)=1619.935 E(ANGL)=1297.801 | | E(DIHE)=2883.450 E(IMPR)=333.477 E(VDW )=1112.673 E(ELEC)=-23316.175 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=49.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12652.378 E(kin)=3957.395 temperature=226.096 | | Etotal =-16609.773 grad(E)=23.812 E(BOND)=1551.085 E(ANGL)=1118.182 | | E(DIHE)=2886.652 E(IMPR)=242.104 E(VDW )=1068.828 E(ELEC)=-23559.337 | | E(HARM)=0.000 E(CDIH)=12.718 E(NCS )=0.000 E(NOE )=69.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12402.637 E(kin)=4017.805 temperature=229.547 | | Etotal =-16420.442 grad(E)=24.187 E(BOND)=1607.918 E(ANGL)=1174.671 | | E(DIHE)=2879.135 E(IMPR)=260.925 E(VDW )=1057.802 E(ELEC)=-23468.305 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=57.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.855 E(kin)=39.429 temperature=2.253 | | Etotal =161.931 grad(E)=0.335 E(BOND)=28.650 E(ANGL)=38.734 | | E(DIHE)=9.769 E(IMPR)=13.935 E(VDW )=24.129 E(ELEC)=90.018 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12787.003 E(kin)=3963.562 temperature=226.448 | | Etotal =-16750.565 grad(E)=23.369 E(BOND)=1555.580 E(ANGL)=1116.035 | | E(DIHE)=2862.217 E(IMPR)=250.458 E(VDW )=1203.792 E(ELEC)=-23819.102 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=67.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12701.993 E(kin)=3954.130 temperature=225.909 | | Etotal =-16656.123 grad(E)=23.723 E(BOND)=1582.635 E(ANGL)=1132.440 | | E(DIHE)=2879.932 E(IMPR)=254.369 E(VDW )=1162.473 E(ELEC)=-23742.511 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=64.921 | | 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)=41.925 E(kin)=23.164 temperature=1.323 | | Etotal =53.152 grad(E)=0.156 E(BOND)=20.470 E(ANGL)=17.139 | | E(DIHE)=7.054 E(IMPR)=10.546 E(VDW )=35.497 E(ELEC)=82.692 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=4.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12552.315 E(kin)=3985.968 temperature=227.728 | | Etotal =-16538.283 grad(E)=23.955 E(BOND)=1595.277 E(ANGL)=1153.556 | | E(DIHE)=2879.533 E(IMPR)=257.647 E(VDW )=1110.138 E(ELEC)=-23605.408 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=61.042 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.588 E(kin)=45.379 temperature=2.593 | | Etotal =168.552 grad(E)=0.349 E(BOND)=27.924 E(ANGL)=36.646 | | E(DIHE)=8.530 E(IMPR)=12.784 E(VDW )=60.499 E(ELEC)=162.073 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=7.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12808.566 E(kin)=3910.299 temperature=223.405 | | Etotal =-16718.865 grad(E)=23.621 E(BOND)=1583.084 E(ANGL)=1149.317 | | E(DIHE)=2857.429 E(IMPR)=249.819 E(VDW )=1280.422 E(ELEC)=-23901.966 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=55.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12811.173 E(kin)=3939.573 temperature=225.078 | | Etotal =-16750.746 grad(E)=23.596 E(BOND)=1581.769 E(ANGL)=1139.538 | | E(DIHE)=2855.240 E(IMPR)=239.112 E(VDW )=1235.162 E(ELEC)=-23873.778 | | E(HARM)=0.000 E(CDIH)=9.493 E(NCS )=0.000 E(NOE )=62.717 | | 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)=19.418 E(kin)=24.907 temperature=1.423 | | Etotal =29.871 grad(E)=0.203 E(BOND)=18.157 E(ANGL)=20.628 | | E(DIHE)=4.682 E(IMPR)=9.635 E(VDW )=29.136 E(ELEC)=29.841 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12638.601 E(kin)=3970.503 temperature=226.845 | | Etotal =-16609.104 grad(E)=23.836 E(BOND)=1590.774 E(ANGL)=1148.883 | | E(DIHE)=2871.436 E(IMPR)=251.469 E(VDW )=1151.812 E(ELEC)=-23694.865 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=61.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.832 E(kin)=45.365 temperature=2.592 | | Etotal =171.081 grad(E)=0.352 E(BOND)=25.889 E(ANGL)=32.875 | | E(DIHE)=13.673 E(IMPR)=14.705 E(VDW )=78.719 E(ELEC)=183.885 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=6.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12906.798 E(kin)=3918.124 temperature=223.852 | | Etotal =-16824.922 grad(E)=23.847 E(BOND)=1549.595 E(ANGL)=1185.787 | | E(DIHE)=2857.555 E(IMPR)=238.163 E(VDW )=1233.438 E(ELEC)=-23955.483 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=55.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12855.595 E(kin)=3951.768 temperature=225.774 | | Etotal =-16807.362 grad(E)=23.545 E(BOND)=1580.005 E(ANGL)=1136.790 | | E(DIHE)=2857.048 E(IMPR)=243.835 E(VDW )=1244.460 E(ELEC)=-23936.717 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=58.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.395 E(kin)=33.291 temperature=1.902 | | Etotal =61.719 grad(E)=0.323 E(BOND)=23.781 E(ANGL)=26.033 | | E(DIHE)=3.316 E(IMPR)=8.657 E(VDW )=29.875 E(ELEC)=26.944 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12692.850 E(kin)=3965.819 temperature=226.577 | | Etotal =-16658.669 grad(E)=23.763 E(BOND)=1588.082 E(ANGL)=1145.860 | | E(DIHE)=2867.839 E(IMPR)=249.560 E(VDW )=1174.974 E(ELEC)=-23755.328 | | E(HARM)=0.000 E(CDIH)=9.448 E(NCS )=0.000 E(NOE )=60.896 | | 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 200 steps ----------------------- | E(kin)+E(total)=204.785 E(kin)=43.432 temperature=2.481 | | Etotal =173.993 grad(E)=0.367 E(BOND)=25.803 E(ANGL)=31.740 | | E(DIHE)=13.483 E(IMPR)=13.851 E(VDW )=80.499 E(ELEC)=191.073 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=6.617 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.00663 -0.00959 -0.01393 ang. mom. [amu A/ps] : 33630.87599 107403.97516 -37927.18822 kin. ener. [Kcal/mol] : 0.11580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-13304.953 E(kin)=3483.080 temperature=198.997 | | Etotal =-16788.033 grad(E)=23.983 E(BOND)=1527.228 E(ANGL)=1225.780 | | E(DIHE)=2857.555 E(IMPR)=257.426 E(VDW )=1233.438 E(ELEC)=-23955.483 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=55.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13707.874 E(kin)=3516.251 temperature=200.892 | | Etotal =-17224.125 grad(E)=22.868 E(BOND)=1492.897 E(ANGL)=1078.866 | | E(DIHE)=2861.138 E(IMPR)=217.265 E(VDW )=1283.876 E(ELEC)=-24220.177 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=57.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13575.442 E(kin)=3550.196 temperature=202.832 | | Etotal =-17125.638 grad(E)=22.944 E(BOND)=1518.316 E(ANGL)=1094.198 | | E(DIHE)=2864.743 E(IMPR)=226.113 E(VDW )=1248.524 E(ELEC)=-24145.309 | | E(HARM)=0.000 E(CDIH)=8.050 E(NCS )=0.000 E(NOE )=59.726 | | 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)=130.515 E(kin)=38.101 temperature=2.177 | | Etotal =105.584 grad(E)=0.275 E(BOND)=30.322 E(ANGL)=35.488 | | E(DIHE)=4.365 E(IMPR)=8.949 E(VDW )=21.905 E(ELEC)=81.383 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13843.032 E(kin)=3509.854 temperature=200.527 | | Etotal =-17352.886 grad(E)=22.482 E(BOND)=1455.031 E(ANGL)=1042.270 | | E(DIHE)=2882.702 E(IMPR)=223.981 E(VDW )=1402.593 E(ELEC)=-24438.590 | | E(HARM)=0.000 E(CDIH)=11.104 E(NCS )=0.000 E(NOE )=68.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13794.501 E(kin)=3516.233 temperature=200.891 | | Etotal =-17310.734 grad(E)=22.636 E(BOND)=1505.890 E(ANGL)=1054.078 | | E(DIHE)=2873.809 E(IMPR)=216.767 E(VDW )=1353.132 E(ELEC)=-24387.271 | | E(HARM)=0.000 E(CDIH)=8.290 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)=53.954 E(kin)=25.161 temperature=1.438 | | Etotal =53.206 grad(E)=0.165 E(BOND)=28.809 E(ANGL)=18.440 | | E(DIHE)=6.109 E(IMPR)=8.889 E(VDW )=37.037 E(ELEC)=89.979 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13684.972 E(kin)=3533.214 temperature=201.861 | | Etotal =-17218.186 grad(E)=22.790 E(BOND)=1512.103 E(ANGL)=1074.138 | | E(DIHE)=2869.276 E(IMPR)=221.440 E(VDW )=1300.828 E(ELEC)=-24266.290 | | E(HARM)=0.000 E(CDIH)=8.170 E(NCS )=0.000 E(NOE )=62.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.221 E(kin)=36.480 temperature=2.084 | | Etotal =124.718 grad(E)=0.274 E(BOND)=30.221 E(ANGL)=34.672 | | E(DIHE)=6.981 E(IMPR)=10.069 E(VDW )=60.510 E(ELEC)=148.311 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=4.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13895.952 E(kin)=3487.422 temperature=199.245 | | Etotal =-17383.374 grad(E)=22.643 E(BOND)=1464.032 E(ANGL)=1053.849 | | E(DIHE)=2892.228 E(IMPR)=214.737 E(VDW )=1242.451 E(ELEC)=-24317.146 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=59.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13859.408 E(kin)=3507.658 temperature=200.401 | | Etotal =-17367.065 grad(E)=22.556 E(BOND)=1489.091 E(ANGL)=1048.186 | | E(DIHE)=2873.709 E(IMPR)=218.522 E(VDW )=1349.668 E(ELEC)=-24417.663 | | E(HARM)=0.000 E(CDIH)=8.917 E(NCS )=0.000 E(NOE )=62.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.974 E(kin)=18.274 temperature=1.044 | | Etotal =26.543 grad(E)=0.122 E(BOND)=24.866 E(ANGL)=18.594 | | E(DIHE)=9.931 E(IMPR)=9.597 E(VDW )=61.692 E(ELEC)=58.735 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13743.117 E(kin)=3524.696 temperature=201.375 | | Etotal =-17267.813 grad(E)=22.712 E(BOND)=1504.432 E(ANGL)=1065.487 | | E(DIHE)=2870.754 E(IMPR)=220.467 E(VDW )=1317.108 E(ELEC)=-24316.748 | | E(HARM)=0.000 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=62.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.643 E(kin)=33.818 temperature=1.932 | | Etotal =124.620 grad(E)=0.259 E(BOND)=30.539 E(ANGL)=32.655 | | E(DIHE)=8.351 E(IMPR)=10.009 E(VDW )=65.113 E(ELEC)=144.589 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13897.831 E(kin)=3518.878 temperature=201.042 | | Etotal =-17416.709 grad(E)=22.435 E(BOND)=1448.631 E(ANGL)=1048.963 | | E(DIHE)=2869.445 E(IMPR)=228.686 E(VDW )=1276.487 E(ELEC)=-24357.246 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=57.379 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13896.808 E(kin)=3501.120 temperature=200.028 | | Etotal =-17397.927 grad(E)=22.456 E(BOND)=1478.771 E(ANGL)=1054.874 | | E(DIHE)=2876.095 E(IMPR)=221.939 E(VDW )=1238.843 E(ELEC)=-24337.863 | | E(HARM)=0.000 E(CDIH)=9.663 E(NCS )=0.000 E(NOE )=59.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.160 E(kin)=16.287 temperature=0.931 | | Etotal =16.163 grad(E)=0.131 E(BOND)=28.862 E(ANGL)=19.331 | | E(DIHE)=5.998 E(IMPR)=9.055 E(VDW )=15.959 E(ELEC)=24.596 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=3.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13781.540 E(kin)=3518.802 temperature=201.038 | | Etotal =-17300.341 grad(E)=22.648 E(BOND)=1498.017 E(ANGL)=1062.834 | | E(DIHE)=2872.089 E(IMPR)=220.835 E(VDW )=1297.542 E(ELEC)=-24322.027 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=61.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.392 E(kin)=32.066 temperature=1.832 | | Etotal =122.013 grad(E)=0.259 E(BOND)=32.112 E(ANGL)=30.237 | | E(DIHE)=8.164 E(IMPR)=9.800 E(VDW )=66.272 E(ELEC)=126.152 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=4.507 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.01541 0.00113 -0.00840 ang. mom. [amu A/ps] : 20431.72994 -2651.97467 -50153.46535 kin. ener. [Kcal/mol] : 0.10852 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-14372.044 E(kin)=3022.779 temperature=172.699 | | Etotal =-17394.823 grad(E)=22.491 E(BOND)=1427.120 E(ANGL)=1083.390 | | E(DIHE)=2869.445 E(IMPR)=237.655 E(VDW )=1276.487 E(ELEC)=-24357.246 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=57.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14753.917 E(kin)=3064.245 temperature=175.068 | | Etotal =-17818.162 grad(E)=21.195 E(BOND)=1371.281 E(ANGL)=953.548 | | E(DIHE)=2879.670 E(IMPR)=205.590 E(VDW )=1322.142 E(ELEC)=-24613.340 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=56.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14609.228 E(kin)=3110.048 temperature=177.685 | | Etotal =-17719.276 grad(E)=21.409 E(BOND)=1409.748 E(ANGL)=978.807 | | E(DIHE)=2876.753 E(IMPR)=208.045 E(VDW )=1259.849 E(ELEC)=-24520.408 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=59.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.565 E(kin)=34.328 temperature=1.961 | | Etotal =104.957 grad(E)=0.357 E(BOND)=25.890 E(ANGL)=27.208 | | E(DIHE)=4.082 E(IMPR)=6.253 E(VDW )=26.713 E(ELEC)=84.920 | | E(HARM)=0.000 E(CDIH)=1.913 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 756200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14849.361 E(kin)=3077.051 temperature=175.800 | | Etotal =-17926.412 grad(E)=20.861 E(BOND)=1378.920 E(ANGL)=938.143 | | E(DIHE)=2872.684 E(IMPR)=214.011 E(VDW )=1410.851 E(ELEC)=-24814.566 | | E(HARM)=0.000 E(CDIH)=13.889 E(NCS )=0.000 E(NOE )=59.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14811.186 E(kin)=3074.713 temperature=175.666 | | Etotal =-17885.899 grad(E)=21.069 E(BOND)=1396.460 E(ANGL)=944.934 | | E(DIHE)=2871.694 E(IMPR)=204.929 E(VDW )=1373.916 E(ELEC)=-24746.706 | | E(HARM)=0.000 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=59.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.841 E(kin)=26.695 temperature=1.525 | | Etotal =36.856 grad(E)=0.325 E(BOND)=23.296 E(ANGL)=20.158 | | E(DIHE)=3.189 E(IMPR)=8.141 E(VDW )=33.096 E(ELEC)=54.014 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14710.207 E(kin)=3092.381 temperature=176.675 | | Etotal =-17802.587 grad(E)=21.239 E(BOND)=1403.104 E(ANGL)=961.870 | | E(DIHE)=2874.223 E(IMPR)=206.487 E(VDW )=1316.882 E(ELEC)=-24633.557 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=59.407 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.170 E(kin)=35.464 temperature=2.026 | | Etotal =114.577 grad(E)=0.381 E(BOND)=25.508 E(ANGL)=29.329 | | E(DIHE)=4.451 E(IMPR)=7.424 E(VDW )=64.477 E(ELEC)=133.668 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=2.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14921.203 E(kin)=3069.741 temperature=175.382 | | Etotal =-17990.944 grad(E)=20.647 E(BOND)=1363.701 E(ANGL)=915.245 | | E(DIHE)=2881.198 E(IMPR)=204.411 E(VDW )=1391.938 E(ELEC)=-24810.515 | | E(HARM)=0.000 E(CDIH)=10.077 E(NCS )=0.000 E(NOE )=53.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14895.845 E(kin)=3071.286 temperature=175.470 | | Etotal =-17967.131 grad(E)=20.923 E(BOND)=1395.192 E(ANGL)=928.302 | | E(DIHE)=2877.705 E(IMPR)=203.465 E(VDW )=1419.286 E(ELEC)=-24856.846 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=56.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.959 E(kin)=23.657 temperature=1.352 | | Etotal =32.822 grad(E)=0.282 E(BOND)=23.612 E(ANGL)=23.004 | | E(DIHE)=6.026 E(IMPR)=6.323 E(VDW )=10.179 E(ELEC)=23.327 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=2.335 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14772.086 E(kin)=3085.349 temperature=176.274 | | Etotal =-17857.435 grad(E)=21.134 E(BOND)=1400.467 E(ANGL)=950.681 | | E(DIHE)=2875.384 E(IMPR)=205.480 E(VDW )=1351.017 E(ELEC)=-24707.987 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=58.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.073 E(kin)=33.524 temperature=1.915 | | Etotal =122.994 grad(E)=0.382 E(BOND)=25.170 E(ANGL)=31.627 | | E(DIHE)=5.292 E(IMPR)=7.218 E(VDW )=71.669 E(ELEC)=152.225 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=2.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14906.572 E(kin)=3097.025 temperature=176.941 | | Etotal =-18003.596 grad(E)=20.937 E(BOND)=1355.311 E(ANGL)=946.518 | | E(DIHE)=2862.938 E(IMPR)=206.774 E(VDW )=1329.318 E(ELEC)=-24767.894 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=54.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14906.133 E(kin)=3062.973 temperature=174.995 | | Etotal =-17969.107 grad(E)=20.859 E(BOND)=1378.967 E(ANGL)=947.675 | | E(DIHE)=2871.667 E(IMPR)=202.183 E(VDW )=1334.942 E(ELEC)=-24771.234 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=59.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.070 E(kin)=19.733 temperature=1.127 | | Etotal =23.843 grad(E)=0.182 E(BOND)=25.515 E(ANGL)=21.887 | | E(DIHE)=5.938 E(IMPR)=6.194 E(VDW )=24.082 E(ELEC)=31.935 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=4.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14805.598 E(kin)=3079.755 temperature=175.954 | | Etotal =-17885.353 grad(E)=21.065 E(BOND)=1395.092 E(ANGL)=949.929 | | E(DIHE)=2874.455 E(IMPR)=204.656 E(VDW )=1346.998 E(ELEC)=-24723.798 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=58.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.469 E(kin)=32.158 temperature=1.837 | | Etotal =117.584 grad(E)=0.363 E(BOND)=26.918 E(ANGL)=29.523 | | E(DIHE)=5.693 E(IMPR)=7.121 E(VDW )=63.606 E(ELEC)=135.589 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=3.382 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.00878 -0.00190 -0.01521 ang. mom. [amu A/ps] :-127079.65989 127309.15214 18583.60325 kin. ener. [Kcal/mol] : 0.10953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-15293.586 E(kin)=2676.731 temperature=152.928 | | Etotal =-17970.317 grad(E)=21.081 E(BOND)=1345.149 E(ANGL)=980.163 | | E(DIHE)=2862.938 E(IMPR)=216.571 E(VDW )=1329.318 E(ELEC)=-24767.894 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=54.431 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15789.280 E(kin)=2632.591 temperature=150.406 | | Etotal =-18421.871 grad(E)=19.786 E(BOND)=1282.134 E(ANGL)=880.190 | | E(DIHE)=2864.708 E(IMPR)=190.507 E(VDW )=1402.833 E(ELEC)=-25101.494 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=51.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15605.816 E(kin)=2684.933 temperature=153.397 | | Etotal =-18290.749 grad(E)=19.988 E(BOND)=1321.313 E(ANGL)=872.254 | | E(DIHE)=2869.284 E(IMPR)=190.132 E(VDW )=1348.622 E(ELEC)=-24958.343 | | E(HARM)=0.000 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=58.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.216 E(kin)=32.197 temperature=1.839 | | Etotal =118.112 grad(E)=0.325 E(BOND)=22.962 E(ANGL)=34.437 | | E(DIHE)=3.593 E(IMPR)=9.059 E(VDW )=32.322 E(ELEC)=103.147 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=3.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15885.325 E(kin)=2628.533 temperature=150.175 | | Etotal =-18513.858 grad(E)=19.415 E(BOND)=1306.803 E(ANGL)=817.371 | | E(DIHE)=2862.597 E(IMPR)=190.166 E(VDW )=1468.043 E(ELEC)=-25226.382 | | E(HARM)=0.000 E(CDIH)=9.043 E(NCS )=0.000 E(NOE )=58.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15879.538 E(kin)=2636.721 temperature=150.642 | | Etotal =-18516.258 grad(E)=19.511 E(BOND)=1300.241 E(ANGL)=826.235 | | E(DIHE)=2866.690 E(IMPR)=178.496 E(VDW )=1431.758 E(ELEC)=-25184.908 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=57.936 | | 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)=31.797 E(kin)=24.547 temperature=1.402 | | Etotal =23.873 grad(E)=0.216 E(BOND)=20.026 E(ANGL)=14.899 | | E(DIHE)=2.214 E(IMPR)=6.615 E(VDW )=16.642 E(ELEC)=35.387 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=3.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15742.677 E(kin)=2660.827 temperature=152.020 | | Etotal =-18403.504 grad(E)=19.750 E(BOND)=1310.777 E(ANGL)=849.244 | | E(DIHE)=2867.987 E(IMPR)=184.314 E(VDW )=1390.190 E(ELEC)=-25071.626 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=58.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.150 E(kin)=37.426 temperature=2.138 | | Etotal =141.329 grad(E)=0.365 E(BOND)=23.982 E(ANGL)=35.120 | | E(DIHE)=3.254 E(IMPR)=9.837 E(VDW )=48.875 E(ELEC)=137.035 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=3.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15881.902 E(kin)=2654.705 temperature=151.670 | | Etotal =-18536.606 grad(E)=19.461 E(BOND)=1284.396 E(ANGL)=828.023 | | E(DIHE)=2880.315 E(IMPR)=169.061 E(VDW )=1426.594 E(ELEC)=-25184.966 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=53.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15893.999 E(kin)=2625.854 temperature=150.022 | | Etotal =-18519.853 grad(E)=19.488 E(BOND)=1300.752 E(ANGL)=823.766 | | E(DIHE)=2873.840 E(IMPR)=181.900 E(VDW )=1469.690 E(ELEC)=-25235.671 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=57.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.259 E(kin)=12.993 temperature=0.742 | | Etotal =14.263 grad(E)=0.099 E(BOND)=25.356 E(ANGL)=8.710 | | E(DIHE)=5.992 E(IMPR)=7.765 E(VDW )=15.017 E(ELEC)=26.303 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15793.118 E(kin)=2649.169 temperature=151.354 | | Etotal =-18442.287 grad(E)=19.662 E(BOND)=1307.435 E(ANGL)=840.752 | | E(DIHE)=2869.938 E(IMPR)=183.509 E(VDW )=1416.690 E(ELEC)=-25126.307 | | E(HARM)=0.000 E(CDIH)=7.833 E(NCS )=0.000 E(NOE )=57.863 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.697 E(kin)=35.523 temperature=2.030 | | Etotal =128.031 grad(E)=0.327 E(BOND)=24.902 E(ANGL)=31.493 | | E(DIHE)=5.161 E(IMPR)=9.268 E(VDW )=55.427 E(ELEC)=136.857 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=3.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15913.604 E(kin)=2625.070 temperature=149.977 | | Etotal =-18538.674 grad(E)=19.496 E(BOND)=1260.354 E(ANGL)=824.872 | | E(DIHE)=2861.850 E(IMPR)=186.841 E(VDW )=1412.428 E(ELEC)=-25146.881 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=53.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15885.821 E(kin)=2628.852 temperature=150.193 | | Etotal =-18514.673 grad(E)=19.475 E(BOND)=1302.453 E(ANGL)=838.782 | | E(DIHE)=2873.506 E(IMPR)=183.882 E(VDW )=1384.778 E(ELEC)=-25161.351 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=54.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.803 E(kin)=15.637 temperature=0.893 | | Etotal =21.722 grad(E)=0.081 E(BOND)=25.197 E(ANGL)=10.166 | | E(DIHE)=7.954 E(IMPR)=6.935 E(VDW )=26.318 E(ELEC)=34.562 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=5.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15816.294 E(kin)=2644.090 temperature=151.063 | | Etotal =-18460.384 grad(E)=19.616 E(BOND)=1306.190 E(ANGL)=840.259 | | E(DIHE)=2870.830 E(IMPR)=183.602 E(VDW )=1408.712 E(ELEC)=-25135.068 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=57.084 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.514 E(kin)=32.938 temperature=1.882 | | Etotal =115.734 grad(E)=0.298 E(BOND)=25.069 E(ANGL)=27.756 | | E(DIHE)=6.179 E(IMPR)=8.745 E(VDW )=51.655 E(ELEC)=120.732 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.02182 0.01568 -0.00961 ang. mom. [amu A/ps] :-125748.50030 47962.52584 -13811.79179 kin. ener. [Kcal/mol] : 0.28561 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-16312.788 E(kin)=2188.189 temperature=125.017 | | Etotal =-18500.977 grad(E)=19.695 E(BOND)=1260.354 E(ANGL)=856.336 | | E(DIHE)=2861.850 E(IMPR)=193.072 E(VDW )=1412.428 E(ELEC)=-25146.881 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=53.840 | | 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 764488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16790.727 E(kin)=2235.400 temperature=127.714 | | Etotal =-19026.127 grad(E)=17.667 E(BOND)=1165.893 E(ANGL)=719.399 | | E(DIHE)=2872.021 E(IMPR)=171.449 E(VDW )=1460.802 E(ELEC)=-25476.630 | | E(HARM)=0.000 E(CDIH)=10.611 E(NCS )=0.000 E(NOE )=50.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16609.462 E(kin)=2246.358 temperature=128.340 | | Etotal =-18855.819 grad(E)=18.254 E(BOND)=1219.595 E(ANGL)=759.948 | | E(DIHE)=2863.613 E(IMPR)=173.114 E(VDW )=1397.992 E(ELEC)=-25336.395 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=57.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.538 E(kin)=32.449 temperature=1.854 | | Etotal =117.920 grad(E)=0.381 E(BOND)=30.438 E(ANGL)=27.510 | | E(DIHE)=7.057 E(IMPR)=7.035 E(VDW )=28.764 E(ELEC)=99.862 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=4.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16893.456 E(kin)=2208.183 temperature=126.159 | | Etotal =-19101.639 grad(E)=17.507 E(BOND)=1180.695 E(ANGL)=728.859 | | E(DIHE)=2868.498 E(IMPR)=160.994 E(VDW )=1577.084 E(ELEC)=-25680.698 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=53.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16835.692 E(kin)=2199.834 temperature=125.682 | | Etotal =-19035.525 grad(E)=17.824 E(BOND)=1197.421 E(ANGL)=726.235 | | E(DIHE)=2874.110 E(IMPR)=167.197 E(VDW )=1551.992 E(ELEC)=-25619.153 | | E(HARM)=0.000 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=57.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.294 E(kin)=20.527 temperature=1.173 | | Etotal =36.423 grad(E)=0.272 E(BOND)=23.208 E(ANGL)=15.960 | | E(DIHE)=4.092 E(IMPR)=5.629 E(VDW )=34.999 E(ELEC)=60.638 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16722.577 E(kin)=2223.096 temperature=127.011 | | Etotal =-18945.672 grad(E)=18.039 E(BOND)=1208.508 E(ANGL)=743.092 | | E(DIHE)=2868.862 E(IMPR)=170.156 E(VDW )=1474.992 E(ELEC)=-25477.774 | | E(HARM)=0.000 E(CDIH)=8.765 E(NCS )=0.000 E(NOE )=57.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.711 E(kin)=35.753 temperature=2.043 | | Etotal =125.257 grad(E)=0.395 E(BOND)=29.248 E(ANGL)=28.105 | | E(DIHE)=7.798 E(IMPR)=7.024 E(VDW )=83.398 E(ELEC)=163.746 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=4.311 | | 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 764620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16873.198 E(kin)=2198.275 temperature=125.593 | | Etotal =-19071.472 grad(E)=17.775 E(BOND)=1179.345 E(ANGL)=746.874 | | E(DIHE)=2856.682 E(IMPR)=151.009 E(VDW )=1520.653 E(ELEC)=-25590.513 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=58.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16887.538 E(kin)=2185.558 temperature=124.866 | | Etotal =-19073.096 grad(E)=17.725 E(BOND)=1193.817 E(ANGL)=723.346 | | E(DIHE)=2867.261 E(IMPR)=160.023 E(VDW )=1558.972 E(ELEC)=-25641.159 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=57.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.338 E(kin)=12.381 temperature=0.707 | | Etotal =15.432 grad(E)=0.142 E(BOND)=23.209 E(ANGL)=15.077 | | E(DIHE)=4.819 E(IMPR)=7.825 E(VDW )=13.673 E(ELEC)=28.558 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=4.292 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16777.564 E(kin)=2210.583 temperature=126.296 | | Etotal =-18988.147 grad(E)=17.934 E(BOND)=1203.611 E(ANGL)=736.510 | | E(DIHE)=2868.328 E(IMPR)=166.778 E(VDW )=1502.985 E(ELEC)=-25532.236 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=57.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.357 E(kin)=34.877 temperature=1.993 | | Etotal =118.942 grad(E)=0.364 E(BOND)=28.246 E(ANGL)=26.249 | | E(DIHE)=6.989 E(IMPR)=8.725 E(VDW )=79.160 E(ELEC)=155.175 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16883.067 E(kin)=2204.709 temperature=125.960 | | Etotal =-19087.775 grad(E)=17.705 E(BOND)=1154.485 E(ANGL)=724.611 | | E(DIHE)=2857.123 E(IMPR)=168.312 E(VDW )=1504.645 E(ELEC)=-25563.688 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=55.848 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16877.482 E(kin)=2189.229 temperature=125.076 | | Etotal =-19066.711 grad(E)=17.767 E(BOND)=1194.147 E(ANGL)=726.205 | | E(DIHE)=2856.346 E(IMPR)=163.691 E(VDW )=1498.276 E(ELEC)=-25572.929 | | E(HARM)=0.000 E(CDIH)=8.317 E(NCS )=0.000 E(NOE )=59.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.821 E(kin)=12.307 temperature=0.703 | | Etotal =12.947 grad(E)=0.146 E(BOND)=27.162 E(ANGL)=12.752 | | E(DIHE)=6.513 E(IMPR)=4.834 E(VDW )=21.860 E(ELEC)=31.259 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=4.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16802.543 E(kin)=2205.245 temperature=125.991 | | Etotal =-19007.788 grad(E)=17.892 E(BOND)=1201.245 E(ANGL)=733.934 | | E(DIHE)=2865.333 E(IMPR)=166.006 E(VDW )=1501.808 E(ELEC)=-25542.409 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=58.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.943 E(kin)=32.182 temperature=1.839 | | Etotal =108.672 grad(E)=0.331 E(BOND)=28.277 E(ANGL)=24.028 | | E(DIHE)=8.612 E(IMPR)=8.045 E(VDW )=69.450 E(ELEC)=136.434 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=4.404 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.01192 0.01813 -0.01188 ang. mom. [amu A/ps] :-203523.33857 80821.27344 75695.24777 kin. ener. [Kcal/mol] : 0.21472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-17302.320 E(kin)=1761.314 temperature=100.628 | | Etotal =-19063.634 grad(E)=17.825 E(BOND)=1154.485 E(ANGL)=748.752 | | E(DIHE)=2857.123 E(IMPR)=168.312 E(VDW )=1504.645 E(ELEC)=-25563.688 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=55.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17776.802 E(kin)=1762.883 temperature=100.718 | | Etotal =-19539.685 grad(E)=16.054 E(BOND)=1077.361 E(ANGL)=632.689 | | E(DIHE)=2856.861 E(IMPR)=135.554 E(VDW )=1560.106 E(ELEC)=-25863.495 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=55.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17598.676 E(kin)=1807.799 temperature=103.284 | | Etotal =-19406.475 grad(E)=16.455 E(BOND)=1108.458 E(ANGL)=652.383 | | E(DIHE)=2854.705 E(IMPR)=145.431 E(VDW )=1502.187 E(ELEC)=-25734.804 | | E(HARM)=0.000 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=57.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.585 E(kin)=31.687 temperature=1.810 | | Etotal =117.019 grad(E)=0.360 E(BOND)=26.411 E(ANGL)=31.143 | | E(DIHE)=3.506 E(IMPR)=5.719 E(VDW )=24.010 E(ELEC)=87.277 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=2.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17854.944 E(kin)=1752.729 temperature=100.138 | | Etotal =-19607.673 grad(E)=15.689 E(BOND)=1066.393 E(ANGL)=601.892 | | E(DIHE)=2855.676 E(IMPR)=147.855 E(VDW )=1679.817 E(ELEC)=-26027.760 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=59.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17824.876 E(kin)=1759.067 temperature=100.500 | | Etotal =-19583.943 grad(E)=15.974 E(BOND)=1094.006 E(ANGL)=619.862 | | E(DIHE)=2856.298 E(IMPR)=136.602 E(VDW )=1633.301 E(ELEC)=-25987.800 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=57.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.381 E(kin)=18.685 temperature=1.068 | | Etotal =27.824 grad(E)=0.209 E(BOND)=20.466 E(ANGL)=17.514 | | E(DIHE)=3.244 E(IMPR)=4.741 E(VDW )=30.829 E(ELEC)=50.707 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=5.704 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17711.776 E(kin)=1783.433 temperature=101.892 | | Etotal =-19495.209 grad(E)=16.215 E(BOND)=1101.232 E(ANGL)=636.123 | | E(DIHE)=2855.502 E(IMPR)=141.017 E(VDW )=1567.744 E(ELEC)=-25861.302 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=57.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.108 E(kin)=35.641 temperature=2.036 | | Etotal =122.913 grad(E)=0.380 E(BOND)=24.707 E(ANGL)=30.045 | | E(DIHE)=3.470 E(IMPR)=6.862 E(VDW )=71.142 E(ELEC)=145.244 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17849.677 E(kin)=1770.586 temperature=101.158 | | Etotal =-19620.263 grad(E)=15.675 E(BOND)=1079.498 E(ANGL)=612.074 | | E(DIHE)=2858.989 E(IMPR)=138.092 E(VDW )=1562.977 E(ELEC)=-25935.620 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=54.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17857.571 E(kin)=1750.146 temperature=99.990 | | Etotal =-19607.717 grad(E)=15.910 E(BOND)=1089.844 E(ANGL)=621.292 | | E(DIHE)=2856.490 E(IMPR)=138.333 E(VDW )=1618.175 E(ELEC)=-25997.077 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=57.309 | | 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)=4.463 E(kin)=14.822 temperature=0.847 | | Etotal =15.358 grad(E)=0.193 E(BOND)=19.922 E(ANGL)=12.915 | | E(DIHE)=3.599 E(IMPR)=4.518 E(VDW )=36.182 E(ELEC)=43.356 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=3.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17760.374 E(kin)=1772.338 temperature=101.258 | | Etotal =-19532.712 grad(E)=16.113 E(BOND)=1097.436 E(ANGL)=631.179 | | E(DIHE)=2855.831 E(IMPR)=140.122 E(VDW )=1584.554 E(ELEC)=-25906.561 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=57.349 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.968 E(kin)=34.152 temperature=1.951 | | Etotal =113.856 grad(E)=0.360 E(BOND)=23.834 E(ANGL)=26.576 | | E(DIHE)=3.545 E(IMPR)=6.308 E(VDW )=66.149 E(ELEC)=137.066 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=4.161 | | 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 769511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17816.924 E(kin)=1757.185 temperature=100.392 | | Etotal =-19574.109 grad(E)=16.072 E(BOND)=1089.399 E(ANGL)=624.504 | | E(DIHE)=2862.496 E(IMPR)=149.166 E(VDW )=1672.005 E(ELEC)=-26039.106 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=60.045 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17840.581 E(kin)=1746.627 temperature=99.789 | | Etotal =-19587.209 grad(E)=15.946 E(BOND)=1092.294 E(ANGL)=625.056 | | E(DIHE)=2860.426 E(IMPR)=139.094 E(VDW )=1615.699 E(ELEC)=-25984.999 | | E(HARM)=0.000 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=57.358 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.516 E(kin)=13.739 temperature=0.785 | | Etotal =20.835 grad(E)=0.184 E(BOND)=18.321 E(ANGL)=14.081 | | E(DIHE)=3.186 E(IMPR)=6.181 E(VDW )=33.811 E(ELEC)=33.832 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=2.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17780.426 E(kin)=1765.910 temperature=100.891 | | Etotal =-19546.336 grad(E)=16.072 E(BOND)=1096.150 E(ANGL)=629.648 | | E(DIHE)=2856.980 E(IMPR)=139.865 E(VDW )=1592.341 E(ELEC)=-25926.170 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=57.351 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.965 E(kin)=32.340 temperature=1.848 | | Etotal =101.920 grad(E)=0.333 E(BOND)=22.692 E(ANGL)=24.214 | | E(DIHE)=3.990 E(IMPR)=6.293 E(VDW )=61.232 E(ELEC)=124.620 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=3.782 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.00069 0.00705 -0.01465 ang. mom. [amu A/ps] : 104548.44518 39309.56012 -77887.52508 kin. ener. [Kcal/mol] : 0.09292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-18269.474 E(kin)=1304.635 temperature=74.537 | | Etotal =-19574.109 grad(E)=16.072 E(BOND)=1089.399 E(ANGL)=624.504 | | E(DIHE)=2862.496 E(IMPR)=149.166 E(VDW )=1672.005 E(ELEC)=-26039.106 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=60.045 | | 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 770788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18728.006 E(kin)=1324.085 temperature=75.648 | | Etotal =-20052.091 grad(E)=13.953 E(BOND)=977.507 E(ANGL)=539.089 | | E(DIHE)=2866.569 E(IMPR)=121.169 E(VDW )=1645.577 E(ELEC)=-26262.530 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=52.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18556.406 E(kin)=1368.563 temperature=78.189 | | Etotal =-19924.969 grad(E)=14.304 E(BOND)=1005.022 E(ANGL)=555.340 | | E(DIHE)=2863.317 E(IMPR)=125.637 E(VDW )=1606.709 E(ELEC)=-26141.968 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=53.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.328 E(kin)=32.869 temperature=1.878 | | Etotal =121.344 grad(E)=0.512 E(BOND)=21.762 E(ANGL)=23.983 | | E(DIHE)=3.805 E(IMPR)=5.300 E(VDW )=24.357 E(ELEC)=75.252 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=2.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18805.187 E(kin)=1317.679 temperature=75.282 | | Etotal =-20122.866 grad(E)=13.487 E(BOND)=972.864 E(ANGL)=512.082 | | E(DIHE)=2854.582 E(IMPR)=126.713 E(VDW )=1709.326 E(ELEC)=-26359.882 | | E(HARM)=0.000 E(CDIH)=6.204 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18774.540 E(kin)=1321.668 temperature=75.510 | | Etotal =-20096.209 grad(E)=13.765 E(BOND)=986.959 E(ANGL)=525.989 | | E(DIHE)=2857.773 E(IMPR)=120.562 E(VDW )=1697.853 E(ELEC)=-26347.841 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=55.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.452 E(kin)=13.542 temperature=0.774 | | Etotal =25.321 grad(E)=0.252 E(BOND)=11.952 E(ANGL)=11.200 | | E(DIHE)=4.544 E(IMPR)=3.515 E(VDW )=26.202 E(ELEC)=47.046 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=1.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18665.473 E(kin)=1345.116 temperature=76.850 | | Etotal =-20010.589 grad(E)=14.035 E(BOND)=995.990 E(ANGL)=540.664 | | E(DIHE)=2860.545 E(IMPR)=123.099 E(VDW )=1652.281 E(ELEC)=-26244.905 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=54.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.887 E(kin)=34.375 temperature=1.964 | | Etotal =122.530 grad(E)=0.485 E(BOND)=19.743 E(ANGL)=23.784 | | E(DIHE)=5.025 E(IMPR)=5.163 E(VDW )=52.122 E(ELEC)=120.557 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=2.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18799.062 E(kin)=1315.603 temperature=75.164 | | Etotal =-20114.665 grad(E)=13.615 E(BOND)=961.281 E(ANGL)=528.255 | | E(DIHE)=2848.681 E(IMPR)=120.295 E(VDW )=1671.982 E(ELEC)=-26309.585 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=57.600 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18795.888 E(kin)=1312.136 temperature=74.966 | | Etotal =-20108.024 grad(E)=13.710 E(BOND)=984.504 E(ANGL)=522.223 | | E(DIHE)=2849.415 E(IMPR)=116.166 E(VDW )=1697.186 E(ELEC)=-26339.639 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=56.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.518 E(kin)=8.447 temperature=0.483 | | Etotal =8.567 grad(E)=0.133 E(BOND)=10.023 E(ANGL)=9.969 | | E(DIHE)=2.298 E(IMPR)=3.509 E(VDW )=10.773 E(ELEC)=15.220 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18708.945 E(kin)=1334.123 temperature=76.222 | | Etotal =-20043.067 grad(E)=13.926 E(BOND)=992.162 E(ANGL)=534.517 | | E(DIHE)=2856.835 E(IMPR)=120.788 E(VDW )=1667.249 E(ELEC)=-26276.483 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=55.340 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.971 E(kin)=32.454 temperature=1.854 | | Etotal =110.196 grad(E)=0.431 E(BOND)=17.963 E(ANGL)=22.041 | | E(DIHE)=6.791 E(IMPR)=5.706 E(VDW )=47.937 E(ELEC)=108.448 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18786.982 E(kin)=1320.265 temperature=75.430 | | Etotal =-20107.247 grad(E)=13.687 E(BOND)=968.150 E(ANGL)=548.403 | | E(DIHE)=2844.675 E(IMPR)=119.985 E(VDW )=1670.265 E(ELEC)=-26321.280 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=54.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18792.187 E(kin)=1311.505 temperature=74.930 | | Etotal =-20103.692 grad(E)=13.719 E(BOND)=982.208 E(ANGL)=525.927 | | E(DIHE)=2850.134 E(IMPR)=121.390 E(VDW )=1665.939 E(ELEC)=-26312.927 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=56.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.556 E(kin)=6.083 temperature=0.348 | | Etotal =6.434 grad(E)=0.078 E(BOND)=10.814 E(ANGL)=10.784 | | E(DIHE)=4.958 E(IMPR)=4.769 E(VDW )=5.037 E(ELEC)=12.104 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18729.755 E(kin)=1328.468 temperature=75.899 | | Etotal =-20058.223 grad(E)=13.875 E(BOND)=989.673 E(ANGL)=532.369 | | E(DIHE)=2855.160 E(IMPR)=120.939 E(VDW )=1666.922 E(ELEC)=-26285.594 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=55.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.989 E(kin)=29.919 temperature=1.709 | | Etotal =99.030 grad(E)=0.386 E(BOND)=17.024 E(ANGL)=20.181 | | E(DIHE)=7.011 E(IMPR)=5.493 E(VDW )=41.595 E(ELEC)=95.427 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=2.599 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : 0.02029 -0.01237 -0.00195 ang. mom. [amu A/ps] : 13264.05219 93853.28839 6177.11594 kin. ener. [Kcal/mol] : 0.19936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-19239.099 E(kin)=868.148 temperature=49.599 | | Etotal =-20107.247 grad(E)=13.687 E(BOND)=968.150 E(ANGL)=548.403 | | E(DIHE)=2844.675 E(IMPR)=119.985 E(VDW )=1670.265 E(ELEC)=-26321.280 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=54.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19680.789 E(kin)=901.340 temperature=51.496 | | Etotal =-20582.129 grad(E)=11.218 E(BOND)=887.030 E(ANGL)=444.644 | | E(DIHE)=2837.647 E(IMPR)=98.242 E(VDW )=1701.585 E(ELEC)=-26609.468 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=52.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19517.247 E(kin)=929.241 temperature=53.090 | | Etotal =-20446.488 grad(E)=11.785 E(BOND)=901.254 E(ANGL)=464.078 | | E(DIHE)=2840.969 E(IMPR)=103.893 E(VDW )=1655.185 E(ELEC)=-26471.166 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=53.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.283 E(kin)=29.734 temperature=1.699 | | Etotal =113.344 grad(E)=0.495 E(BOND)=17.475 E(ANGL)=19.969 | | E(DIHE)=2.572 E(IMPR)=4.616 E(VDW )=21.290 E(ELEC)=91.623 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=1.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19754.384 E(kin)=884.457 temperature=50.531 | | Etotal =-20638.841 grad(E)=10.903 E(BOND)=898.601 E(ANGL)=415.463 | | E(DIHE)=2847.837 E(IMPR)=105.967 E(VDW )=1816.382 E(ELEC)=-26786.168 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=57.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19721.302 E(kin)=883.575 temperature=50.481 | | Etotal =-20604.878 grad(E)=11.161 E(BOND)=886.078 E(ANGL)=429.457 | | E(DIHE)=2843.619 E(IMPR)=97.551 E(VDW )=1783.983 E(ELEC)=-26705.657 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=55.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.310 E(kin)=10.507 temperature=0.600 | | Etotal =19.263 grad(E)=0.179 E(BOND)=11.188 E(ANGL)=7.880 | | E(DIHE)=2.856 E(IMPR)=2.805 E(VDW )=42.835 E(ELEC)=57.819 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=1.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19619.275 E(kin)=906.408 temperature=51.785 | | Etotal =-20525.683 grad(E)=11.473 E(BOND)=893.666 E(ANGL)=446.768 | | E(DIHE)=2842.294 E(IMPR)=100.722 E(VDW )=1719.584 E(ELEC)=-26588.412 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=54.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.876 E(kin)=31.915 temperature=1.823 | | Etotal =113.493 grad(E)=0.485 E(BOND)=16.518 E(ANGL)=23.023 | | E(DIHE)=3.024 E(IMPR)=4.964 E(VDW )=72.741 E(ELEC)=140.055 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=1.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19760.653 E(kin)=876.967 temperature=50.103 | | Etotal =-20637.620 grad(E)=10.960 E(BOND)=882.604 E(ANGL)=430.029 | | E(DIHE)=2856.894 E(IMPR)=99.885 E(VDW )=1760.265 E(ELEC)=-26725.501 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=52.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19760.725 E(kin)=875.821 temperature=50.038 | | Etotal =-20636.545 grad(E)=11.043 E(BOND)=884.311 E(ANGL)=430.453 | | E(DIHE)=2851.034 E(IMPR)=99.361 E(VDW )=1797.096 E(ELEC)=-26760.145 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=55.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.147 E(kin)=7.559 temperature=0.432 | | Etotal =7.832 grad(E)=0.146 E(BOND)=8.349 E(ANGL)=5.325 | | E(DIHE)=3.479 E(IMPR)=3.791 E(VDW )=21.114 E(ELEC)=23.690 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=1.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19666.425 E(kin)=896.213 temperature=51.203 | | Etotal =-20562.637 grad(E)=11.330 E(BOND)=890.548 E(ANGL)=441.330 | | E(DIHE)=2845.207 E(IMPR)=100.268 E(VDW )=1745.421 E(ELEC)=-26645.656 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=54.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.967 E(kin)=30.100 temperature=1.720 | | Etotal =106.484 grad(E)=0.453 E(BOND)=14.986 E(ANGL)=20.542 | | E(DIHE)=5.206 E(IMPR)=4.651 E(VDW )=70.790 E(ELEC)=140.776 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=1.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19737.079 E(kin)=867.393 temperature=49.556 | | Etotal =-20604.473 grad(E)=11.207 E(BOND)=894.572 E(ANGL)=438.691 | | E(DIHE)=2856.543 E(IMPR)=102.068 E(VDW )=1772.890 E(ELEC)=-26730.827 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=56.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19745.661 E(kin)=872.183 temperature=49.830 | | Etotal =-20617.844 grad(E)=11.092 E(BOND)=884.050 E(ANGL)=435.733 | | E(DIHE)=2855.651 E(IMPR)=98.487 E(VDW )=1745.348 E(ELEC)=-26695.886 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=52.895 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.361 E(kin)=4.860 temperature=0.278 | | Etotal =6.660 grad(E)=0.072 E(BOND)=10.183 E(ANGL)=4.709 | | E(DIHE)=2.674 E(IMPR)=2.600 E(VDW )=15.193 E(ELEC)=17.995 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=1.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19686.234 E(kin)=890.205 temperature=50.860 | | Etotal =-20576.439 grad(E)=11.270 E(BOND)=888.923 E(ANGL)=439.930 | | E(DIHE)=2847.818 E(IMPR)=99.823 E(VDW )=1745.403 E(ELEC)=-26658.214 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.198 E(kin)=28.172 temperature=1.610 | | Etotal =95.324 grad(E)=0.407 E(BOND)=14.222 E(ANGL)=18.108 | | E(DIHE)=6.524 E(IMPR)=4.302 E(VDW )=61.775 E(ELEC)=124.167 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=1.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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 5872 SELRPN: 979 atoms have been selected out of 5872 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 5872 SELRPN: 979 atoms have been selected out of 5872 SELRPN: 979 atoms have been selected out of 5872 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 SELRPN: 5872 atoms have been selected out of 5872 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 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 SELRPN: 10 atoms have been selected out of 5872 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 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 SELRPN: 7 atoms have been selected out of 5872 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 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 SELRPN: 12 atoms have been selected out of 5872 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 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 SELRPN: 5 atoms have been selected out of 5872 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 119 atoms have been selected out of 5872 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 SELRPN: 124 atoms have been selected out of 5872 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5872 atoms have been selected out of 5872 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= 17616 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 velocity [A/ps] : -0.01561 0.00713 0.00936 ang. mom. [amu A/ps] : -21784.47583 44839.48852 -89201.09478 kin. ener. [Kcal/mol] : 0.13406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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)=-20171.976 E(kin)=432.496 temperature=24.710 | | Etotal =-20604.473 grad(E)=11.207 E(BOND)=894.572 E(ANGL)=438.691 | | E(DIHE)=2856.543 E(IMPR)=102.068 E(VDW )=1772.890 E(ELEC)=-26730.827 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=56.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20628.933 E(kin)=457.623 temperature=26.145 | | Etotal =-21086.556 grad(E)=7.762 E(BOND)=793.740 E(ANGL)=339.600 | | E(DIHE)=2851.546 E(IMPR)=78.436 E(VDW )=1776.000 E(ELEC)=-26983.901 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=52.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20462.022 E(kin)=493.409 temperature=28.190 | | Etotal =-20955.432 grad(E)=8.555 E(BOND)=796.957 E(ANGL)=359.790 | | E(DIHE)=2855.205 E(IMPR)=84.776 E(VDW )=1750.337 E(ELEC)=-26861.201 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=52.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.259 E(kin)=31.876 temperature=1.821 | | Etotal =115.634 grad(E)=0.701 E(BOND)=20.384 E(ANGL)=19.926 | | E(DIHE)=1.954 E(IMPR)=4.768 E(VDW )=14.342 E(ELEC)=72.705 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=1.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20689.814 E(kin)=437.564 temperature=24.999 | | Etotal =-21127.379 grad(E)=7.472 E(BOND)=796.789 E(ANGL)=319.563 | | E(DIHE)=2845.185 E(IMPR)=77.724 E(VDW )=1881.272 E(ELEC)=-27108.031 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=54.667 | | 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)=-20664.997 E(kin)=444.459 temperature=25.393 | | Etotal =-21109.455 grad(E)=7.724 E(BOND)=780.286 E(ANGL)=336.405 | | E(DIHE)=2847.561 E(IMPR)=77.464 E(VDW )=1841.684 E(ELEC)=-27051.477 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=53.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.884 E(kin)=9.931 temperature=0.567 | | Etotal =17.613 grad(E)=0.275 E(BOND)=12.291 E(ANGL)=7.754 | | E(DIHE)=2.800 E(IMPR)=1.252 E(VDW )=31.984 E(ELEC)=43.741 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=1.604 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20563.509 E(kin)=468.934 temperature=26.791 | | Etotal =-21032.443 grad(E)=8.139 E(BOND)=788.622 E(ANGL)=348.098 | | E(DIHE)=2851.383 E(IMPR)=81.120 E(VDW )=1796.011 E(ELEC)=-26956.339 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=53.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.403 E(kin)=34.006 temperature=1.943 | | Etotal =113.011 grad(E)=0.675 E(BOND)=18.782 E(ANGL)=19.113 | | E(DIHE)=4.521 E(IMPR)=5.051 E(VDW )=51.965 E(ELEC)=112.476 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=1.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20687.270 E(kin)=443.474 temperature=25.337 | | Etotal =-21130.744 grad(E)=7.432 E(BOND)=772.390 E(ANGL)=331.512 | | E(DIHE)=2843.841 E(IMPR)=74.909 E(VDW )=1834.014 E(ELEC)=-27044.770 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=53.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20687.989 E(kin)=437.488 temperature=24.995 | | Etotal =-21125.478 grad(E)=7.628 E(BOND)=776.068 E(ANGL)=329.035 | | E(DIHE)=2842.942 E(IMPR)=76.431 E(VDW )=1860.186 E(ELEC)=-27067.790 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=53.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.425 E(kin)=6.105 temperature=0.349 | | Etotal =6.107 grad(E)=0.152 E(BOND)=9.929 E(ANGL)=4.021 | | E(DIHE)=1.557 E(IMPR)=1.052 E(VDW )=13.410 E(ELEC)=15.033 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=1.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20605.003 E(kin)=458.452 temperature=26.193 | | Etotal =-21063.455 grad(E)=7.969 E(BOND)=784.437 E(ANGL)=341.744 | | E(DIHE)=2848.569 E(IMPR)=79.557 E(VDW )=1817.402 E(ELEC)=-26993.489 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=53.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.242 E(kin)=31.672 temperature=1.809 | | Etotal =102.226 grad(E)=0.608 E(BOND)=17.409 E(ANGL)=18.157 | | E(DIHE)=5.502 E(IMPR)=4.719 E(VDW )=52.682 E(ELEC)=106.158 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=1.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20651.962 E(kin)=428.130 temperature=24.460 | | Etotal =-21080.091 grad(E)=7.993 E(BOND)=782.826 E(ANGL)=342.160 | | E(DIHE)=2846.376 E(IMPR)=82.621 E(VDW )=1820.501 E(ELEC)=-27011.867 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=52.045 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20674.521 E(kin)=433.133 temperature=24.746 | | Etotal =-21107.654 grad(E)=7.695 E(BOND)=776.312 E(ANGL)=335.921 | | E(DIHE)=2844.940 E(IMPR)=78.129 E(VDW )=1823.217 E(ELEC)=-27023.125 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=51.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.350 E(kin)=4.091 temperature=0.234 | | Etotal =12.761 grad(E)=0.095 E(BOND)=9.918 E(ANGL)=5.152 | | E(DIHE)=1.916 E(IMPR)=1.926 E(VDW )=4.631 E(ELEC)=12.233 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=0.995 | | E(COUP)=0.000 E(CARB)=0.000 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)=-20622.382 E(kin)=452.122 temperature=25.831 | | Etotal =-21074.505 grad(E)=7.900 E(BOND)=782.406 E(ANGL)=340.288 | | E(DIHE)=2847.662 E(IMPR)=79.200 E(VDW )=1818.856 E(ELEC)=-27000.898 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=52.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.856 E(kin)=29.609 temperature=1.692 | | Etotal =90.800 grad(E)=0.542 E(BOND)=16.256 E(ANGL)=16.132 | | E(DIHE)=5.108 E(IMPR)=4.244 E(VDW )=45.752 E(ELEC)=93.028 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.37185 -28.44881 -6.68274 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= 17616 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21080.091 grad(E)=7.993 E(BOND)=782.826 E(ANGL)=342.160 | | E(DIHE)=2846.376 E(IMPR)=82.621 E(VDW )=1820.501 E(ELEC)=-27011.867 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=52.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21087.962 grad(E)=7.750 E(BOND)=779.204 E(ANGL)=338.941 | | E(DIHE)=2846.297 E(IMPR)=81.873 E(VDW )=1820.414 E(ELEC)=-27011.955 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=52.032 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21147.822 grad(E)=5.740 E(BOND)=750.704 E(ANGL)=314.926 | | E(DIHE)=2845.631 E(IMPR)=76.919 E(VDW )=1819.707 E(ELEC)=-27012.752 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=51.926 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21211.006 grad(E)=4.760 E(BOND)=711.512 E(ANGL)=293.963 | | E(DIHE)=2844.288 E(IMPR)=78.657 E(VDW )=1818.528 E(ELEC)=-27014.783 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=51.684 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21227.578 grad(E)=7.421 E(BOND)=689.805 E(ANGL)=289.803 | | E(DIHE)=2843.839 E(IMPR)=93.316 E(VDW )=1815.731 E(ELEC)=-27016.673 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=51.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21239.262 grad(E)=4.117 E(BOND)=695.526 E(ANGL)=290.484 | | E(DIHE)=2843.975 E(IMPR)=73.246 E(VDW )=1816.765 E(ELEC)=-27015.931 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=51.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21270.037 grad(E)=2.355 E(BOND)=682.726 E(ANGL)=282.907 | | E(DIHE)=2843.608 E(IMPR)=67.347 E(VDW )=1814.192 E(ELEC)=-27017.270 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=51.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21278.133 grad(E)=2.610 E(BOND)=680.323 E(ANGL)=280.151 | | E(DIHE)=2843.380 E(IMPR)=67.873 E(VDW )=1812.208 E(ELEC)=-27018.401 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=51.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21292.458 grad(E)=2.814 E(BOND)=675.860 E(ANGL)=277.056 | | E(DIHE)=2842.817 E(IMPR)=66.548 E(VDW )=1809.319 E(ELEC)=-27020.098 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=50.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21292.558 grad(E)=2.590 E(BOND)=675.995 E(ANGL)=277.148 | | E(DIHE)=2842.847 E(IMPR)=65.828 E(VDW )=1809.532 E(ELEC)=-27019.967 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=50.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21305.448 grad(E)=3.468 E(BOND)=671.677 E(ANGL)=273.781 | | E(DIHE)=2842.318 E(IMPR)=67.814 E(VDW )=1806.511 E(ELEC)=-27023.339 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=50.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21305.558 grad(E)=3.168 E(BOND)=671.800 E(ANGL)=273.931 | | E(DIHE)=2842.360 E(IMPR)=66.845 E(VDW )=1806.753 E(ELEC)=-27023.055 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=50.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21322.098 grad(E)=1.790 E(BOND)=670.427 E(ANGL)=271.672 | | E(DIHE)=2841.893 E(IMPR)=62.194 E(VDW )=1803.807 E(ELEC)=-27027.668 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=50.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21323.418 grad(E)=2.155 E(BOND)=671.229 E(ANGL)=271.644 | | E(DIHE)=2841.753 E(IMPR)=63.017 E(VDW )=1802.808 E(ELEC)=-27029.379 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=50.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.966 grad(E)=1.605 E(BOND)=669.761 E(ANGL)=269.560 | | E(DIHE)=2841.685 E(IMPR)=61.644 E(VDW )=1800.425 E(ELEC)=-27034.449 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=50.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.589 grad(E)=2.392 E(BOND)=671.714 E(ANGL)=269.265 | | E(DIHE)=2841.685 E(IMPR)=63.106 E(VDW )=1798.106 E(ELEC)=-27039.882 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=50.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21356.003 grad(E)=3.423 E(BOND)=674.107 E(ANGL)=266.263 | | E(DIHE)=2841.039 E(IMPR)=65.944 E(VDW )=1793.576 E(ELEC)=-27052.609 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=51.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21356.165 grad(E)=3.098 E(BOND)=673.568 E(ANGL)=266.300 | | E(DIHE)=2841.091 E(IMPR)=64.721 E(VDW )=1793.946 E(ELEC)=-27051.436 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=51.054 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21370.379 grad(E)=2.761 E(BOND)=676.294 E(ANGL)=265.604 | | E(DIHE)=2840.701 E(IMPR)=64.279 E(VDW )=1790.176 E(ELEC)=-27063.437 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=51.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21370.489 grad(E)=2.526 E(BOND)=675.830 E(ANGL)=265.469 | | E(DIHE)=2840.727 E(IMPR)=63.552 E(VDW )=1790.441 E(ELEC)=-27062.475 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=51.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21383.057 grad(E)=1.882 E(BOND)=675.643 E(ANGL)=264.031 | | E(DIHE)=2840.693 E(IMPR)=61.866 E(VDW )=1788.174 E(ELEC)=-27069.506 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=51.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21384.483 grad(E)=2.497 E(BOND)=676.794 E(ANGL)=263.881 | | E(DIHE)=2840.700 E(IMPR)=63.564 E(VDW )=1787.261 E(ELEC)=-27072.785 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=51.489 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.276 grad(E)=3.117 E(BOND)=680.457 E(ANGL)=261.827 | | E(DIHE)=2840.643 E(IMPR)=66.567 E(VDW )=1784.632 E(ELEC)=-27081.648 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=51.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21393.578 grad(E)=1.898 E(BOND)=678.218 E(ANGL)=261.992 | | E(DIHE)=2840.649 E(IMPR)=62.686 E(VDW )=1785.401 E(ELEC)=-27078.694 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=51.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21400.172 grad(E)=1.428 E(BOND)=677.992 E(ANGL)=260.425 | | E(DIHE)=2840.794 E(IMPR)=61.656 E(VDW )=1784.195 E(ELEC)=-27081.432 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=51.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21400.634 grad(E)=1.804 E(BOND)=678.338 E(ANGL)=260.149 | | E(DIHE)=2840.858 E(IMPR)=62.358 E(VDW )=1783.819 E(ELEC)=-27082.369 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=51.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21407.231 grad(E)=1.909 E(BOND)=677.324 E(ANGL)=258.875 | | E(DIHE)=2841.213 E(IMPR)=62.306 E(VDW )=1782.424 E(ELEC)=-27085.585 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=51.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21407.239 grad(E)=1.976 E(BOND)=677.329 E(ANGL)=258.855 | | E(DIHE)=2841.227 E(IMPR)=62.458 E(VDW )=1782.379 E(ELEC)=-27085.700 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=51.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21416.304 grad(E)=1.325 E(BOND)=675.295 E(ANGL)=257.969 | | E(DIHE)=2841.183 E(IMPR)=61.047 E(VDW )=1781.346 E(ELEC)=-27089.350 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=51.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21417.762 grad(E)=1.754 E(BOND)=675.190 E(ANGL)=258.212 | | E(DIHE)=2841.192 E(IMPR)=62.017 E(VDW )=1780.886 E(ELEC)=-27091.503 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=51.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21426.523 grad(E)=1.607 E(BOND)=672.640 E(ANGL)=257.040 | | E(DIHE)=2841.438 E(IMPR)=61.977 E(VDW )=1780.272 E(ELEC)=-27096.039 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=51.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21426.553 grad(E)=1.701 E(BOND)=672.658 E(ANGL)=257.055 | | E(DIHE)=2841.456 E(IMPR)=62.193 E(VDW )=1780.252 E(ELEC)=-27096.316 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=51.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21424.103 grad(E)=4.158 E(BOND)=672.630 E(ANGL)=256.127 | | E(DIHE)=2841.884 E(IMPR)=69.570 E(VDW )=1780.272 E(ELEC)=-27100.826 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=51.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21430.157 grad(E)=1.536 E(BOND)=671.995 E(ANGL)=256.278 | | E(DIHE)=2841.633 E(IMPR)=61.867 E(VDW )=1780.188 E(ELEC)=-27098.285 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=51.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21434.463 grad(E)=1.039 E(BOND)=671.117 E(ANGL)=255.298 | | E(DIHE)=2841.673 E(IMPR)=61.164 E(VDW )=1780.168 E(ELEC)=-27100.072 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=51.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21435.653 grad(E)=1.409 E(BOND)=671.031 E(ANGL)=254.898 | | E(DIHE)=2841.731 E(IMPR)=61.858 E(VDW )=1780.214 E(ELEC)=-27101.620 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=51.760 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21441.825 grad(E)=1.253 E(BOND)=670.347 E(ANGL)=254.156 | | E(DIHE)=2841.588 E(IMPR)=61.643 E(VDW )=1780.366 E(ELEC)=-27105.955 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=51.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21442.625 grad(E)=1.750 E(BOND)=670.605 E(ANGL)=254.252 | | E(DIHE)=2841.536 E(IMPR)=62.675 E(VDW )=1780.527 E(ELEC)=-27108.162 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=51.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21446.889 grad(E)=2.341 E(BOND)=672.524 E(ANGL)=255.101 | | E(DIHE)=2841.391 E(IMPR)=63.880 E(VDW )=1781.590 E(ELEC)=-27116.957 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=51.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21447.647 grad(E)=1.611 E(BOND)=671.622 E(ANGL)=254.630 | | E(DIHE)=2841.423 E(IMPR)=62.272 E(VDW )=1781.240 E(ELEC)=-27114.506 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=51.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21452.951 grad(E)=1.162 E(BOND)=672.610 E(ANGL)=254.474 | | E(DIHE)=2841.354 E(IMPR)=61.667 E(VDW )=1782.125 E(ELEC)=-27120.681 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=51.332 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21453.329 grad(E)=1.459 E(BOND)=673.303 E(ANGL)=254.654 | | E(DIHE)=2841.344 E(IMPR)=62.256 E(VDW )=1782.481 E(ELEC)=-27122.819 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=51.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21458.794 grad(E)=1.306 E(BOND)=674.310 E(ANGL)=254.112 | | E(DIHE)=2841.308 E(IMPR)=61.322 E(VDW )=1783.733 E(ELEC)=-27128.981 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=51.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21458.953 grad(E)=1.541 E(BOND)=674.766 E(ANGL)=254.155 | | E(DIHE)=2841.306 E(IMPR)=61.622 E(VDW )=1784.018 E(ELEC)=-27130.220 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=51.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21460.937 grad(E)=2.595 E(BOND)=676.103 E(ANGL)=253.515 | | E(DIHE)=2841.236 E(IMPR)=63.645 E(VDW )=1785.836 E(ELEC)=-27136.626 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=51.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21462.368 grad(E)=1.453 E(BOND)=675.251 E(ANGL)=253.522 | | E(DIHE)=2841.253 E(IMPR)=61.289 E(VDW )=1785.074 E(ELEC)=-27134.118 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=51.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21466.497 grad(E)=0.951 E(BOND)=675.244 E(ANGL)=252.598 | | E(DIHE)=2841.055 E(IMPR)=60.516 E(VDW )=1786.134 E(ELEC)=-27137.345 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=51.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21467.146 grad(E)=1.241 E(BOND)=675.769 E(ANGL)=252.377 | | E(DIHE)=2840.952 E(IMPR)=60.885 E(VDW )=1786.809 E(ELEC)=-27139.218 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=50.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21470.043 grad(E)=1.650 E(BOND)=676.209 E(ANGL)=251.863 | | E(DIHE)=2840.563 E(IMPR)=61.568 E(VDW )=1788.264 E(ELEC)=-27143.798 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=50.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21470.130 grad(E)=1.398 E(BOND)=676.057 E(ANGL)=251.878 | | E(DIHE)=2840.617 E(IMPR)=61.126 E(VDW )=1788.042 E(ELEC)=-27143.132 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=50.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21473.737 grad(E)=0.996 E(BOND)=676.323 E(ANGL)=251.850 | | E(DIHE)=2840.383 E(IMPR)=60.304 E(VDW )=1789.348 E(ELEC)=-27147.293 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=50.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21473.902 grad(E)=1.204 E(BOND)=676.594 E(ANGL)=251.979 | | E(DIHE)=2840.327 E(IMPR)=60.499 E(VDW )=1789.714 E(ELEC)=-27148.390 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=50.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21477.611 grad(E)=0.980 E(BOND)=675.512 E(ANGL)=251.574 | | E(DIHE)=2840.275 E(IMPR)=59.914 E(VDW )=1791.136 E(ELEC)=-27151.399 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=50.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21478.066 grad(E)=1.336 E(BOND)=675.334 E(ANGL)=251.598 | | E(DIHE)=2840.269 E(IMPR)=60.338 E(VDW )=1791.881 E(ELEC)=-27152.877 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=50.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21481.216 grad(E)=1.428 E(BOND)=674.235 E(ANGL)=250.927 | | E(DIHE)=2840.221 E(IMPR)=60.361 E(VDW )=1794.309 E(ELEC)=-27156.701 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=51.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21481.414 grad(E)=1.119 E(BOND)=674.268 E(ANGL)=250.940 | | E(DIHE)=2840.225 E(IMPR)=59.878 E(VDW )=1793.813 E(ELEC)=-27155.956 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=51.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21484.271 grad(E)=0.790 E(BOND)=673.645 E(ANGL)=250.368 | | E(DIHE)=2840.422 E(IMPR)=59.230 E(VDW )=1795.097 E(ELEC)=-27158.496 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=51.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21484.413 grad(E)=0.961 E(BOND)=673.646 E(ANGL)=250.324 | | E(DIHE)=2840.486 E(IMPR)=59.380 E(VDW )=1795.471 E(ELEC)=-27159.201 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=51.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21487.105 grad(E)=0.804 E(BOND)=673.802 E(ANGL)=250.333 | | E(DIHE)=2840.225 E(IMPR)=59.054 E(VDW )=1796.993 E(ELEC)=-27163.113 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=51.268 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21487.239 grad(E)=0.992 E(BOND)=674.027 E(ANGL)=250.454 | | E(DIHE)=2840.161 E(IMPR)=59.246 E(VDW )=1797.431 E(ELEC)=-27164.198 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=51.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21488.636 grad(E)=1.925 E(BOND)=674.619 E(ANGL)=250.594 | | E(DIHE)=2839.962 E(IMPR)=60.919 E(VDW )=1799.855 E(ELEC)=-27170.257 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=51.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21489.115 grad(E)=1.235 E(BOND)=674.273 E(ANGL)=250.442 | | E(DIHE)=2840.024 E(IMPR)=59.691 E(VDW )=1799.024 E(ELEC)=-27168.224 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=51.302 | | 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= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-21491.638 grad(E)=0.756 E(BOND)=674.645 E(ANGL)=250.284 | | E(DIHE)=2839.980 E(IMPR)=59.403 E(VDW )=1800.755 E(ELEC)=-27172.343 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=51.272 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21491.976 grad(E)=0.953 E(BOND)=675.104 E(ANGL)=250.385 | | E(DIHE)=2839.966 E(IMPR)=59.735 E(VDW )=1801.692 E(ELEC)=-27174.499 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=51.259 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21494.299 grad(E)=0.770 E(BOND)=675.312 E(ANGL)=249.577 | | E(DIHE)=2839.921 E(IMPR)=59.760 E(VDW )=1803.271 E(ELEC)=-27177.742 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=51.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21494.649 grad(E)=1.078 E(BOND)=675.717 E(ANGL)=249.322 | | E(DIHE)=2839.903 E(IMPR)=60.202 E(VDW )=1804.196 E(ELEC)=-27179.580 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=51.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21495.519 grad(E)=1.707 E(BOND)=676.868 E(ANGL)=249.252 | | E(DIHE)=2839.771 E(IMPR)=60.888 E(VDW )=1806.817 E(ELEC)=-27184.728 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=51.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21496.246 grad(E)=0.923 E(BOND)=676.231 E(ANGL)=249.166 | | E(DIHE)=2839.820 E(IMPR)=59.854 E(VDW )=1805.741 E(ELEC)=-27182.655 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=51.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21498.008 grad(E)=0.646 E(BOND)=676.283 E(ANGL)=249.328 | | E(DIHE)=2839.743 E(IMPR)=59.325 E(VDW )=1806.887 E(ELEC)=-27185.181 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=51.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21498.622 grad(E)=0.904 E(BOND)=676.695 E(ANGL)=249.741 | | E(DIHE)=2839.674 E(IMPR)=59.316 E(VDW )=1808.109 E(ELEC)=-27187.790 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=51.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21501.024 grad(E)=0.893 E(BOND)=677.273 E(ANGL)=250.152 | | E(DIHE)=2839.849 E(IMPR)=58.775 E(VDW )=1810.438 E(ELEC)=-27193.162 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=51.238 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21501.031 grad(E)=0.941 E(BOND)=677.337 E(ANGL)=250.197 | | E(DIHE)=2839.860 E(IMPR)=58.811 E(VDW )=1810.572 E(ELEC)=-27193.461 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=51.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21502.592 grad(E)=1.500 E(BOND)=677.639 E(ANGL)=249.663 | | E(DIHE)=2839.890 E(IMPR)=59.608 E(VDW )=1813.291 E(ELEC)=-27198.371 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=51.320 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21502.813 grad(E)=1.082 E(BOND)=677.434 E(ANGL)=249.717 | | E(DIHE)=2839.879 E(IMPR)=59.012 E(VDW )=1812.567 E(ELEC)=-27197.096 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=51.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21504.598 grad(E)=0.868 E(BOND)=677.237 E(ANGL)=249.164 | | E(DIHE)=2839.799 E(IMPR)=58.943 E(VDW )=1814.667 E(ELEC)=-27200.125 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=51.353 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21504.598 grad(E)=0.869 E(BOND)=677.237 E(ANGL)=249.164 | | E(DIHE)=2839.799 E(IMPR)=58.944 E(VDW )=1814.670 E(ELEC)=-27200.130 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=51.353 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21506.226 grad(E)=0.671 E(BOND)=676.385 E(ANGL)=248.902 | | E(DIHE)=2839.691 E(IMPR)=58.778 E(VDW )=1816.118 E(ELEC)=-27201.839 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=51.379 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21506.565 grad(E)=0.966 E(BOND)=675.996 E(ANGL)=248.859 | | E(DIHE)=2839.620 E(IMPR)=59.074 E(VDW )=1817.167 E(ELEC)=-27203.044 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=51.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.124 grad(E)=0.992 E(BOND)=675.485 E(ANGL)=248.934 | | E(DIHE)=2839.282 E(IMPR)=59.273 E(VDW )=1819.944 E(ELEC)=-27206.866 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=51.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21508.194 grad(E)=0.805 E(BOND)=675.499 E(ANGL)=248.878 | | E(DIHE)=2839.338 E(IMPR)=59.032 E(VDW )=1819.460 E(ELEC)=-27206.212 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=51.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21509.760 grad(E)=0.592 E(BOND)=675.527 E(ANGL)=248.799 | | E(DIHE)=2839.334 E(IMPR)=58.972 E(VDW )=1821.102 E(ELEC)=-27209.312 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=51.461 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21510.037 grad(E)=0.820 E(BOND)=675.764 E(ANGL)=248.904 | | E(DIHE)=2839.338 E(IMPR)=59.229 E(VDW )=1822.162 E(ELEC)=-27211.269 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=51.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21510.845 grad(E)=1.382 E(BOND)=676.256 E(ANGL)=249.231 | | E(DIHE)=2839.441 E(IMPR)=59.573 E(VDW )=1825.091 E(ELEC)=-27216.295 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=51.463 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21511.217 grad(E)=0.834 E(BOND)=675.975 E(ANGL)=249.037 | | E(DIHE)=2839.401 E(IMPR)=58.989 E(VDW )=1824.025 E(ELEC)=-27214.490 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=51.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.770 grad(E)=0.581 E(BOND)=675.970 E(ANGL)=248.987 | | E(DIHE)=2839.287 E(IMPR)=58.568 E(VDW )=1826.021 E(ELEC)=-27217.433 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=51.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21512.942 grad(E)=0.755 E(BOND)=676.129 E(ANGL)=249.072 | | E(DIHE)=2839.239 E(IMPR)=58.614 E(VDW )=1826.958 E(ELEC)=-27218.789 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=51.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21514.487 grad(E)=0.837 E(BOND)=676.613 E(ANGL)=248.611 | | E(DIHE)=2839.086 E(IMPR)=58.769 E(VDW )=1829.436 E(ELEC)=-27222.727 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=51.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21514.500 grad(E)=0.918 E(BOND)=676.694 E(ANGL)=248.588 | | E(DIHE)=2839.073 E(IMPR)=58.862 E(VDW )=1829.688 E(ELEC)=-27223.121 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=51.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.611 grad(E)=1.039 E(BOND)=677.929 E(ANGL)=248.351 | | E(DIHE)=2839.081 E(IMPR)=59.070 E(VDW )=1832.509 E(ELEC)=-27228.161 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=51.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21515.711 grad(E)=0.780 E(BOND)=677.591 E(ANGL)=248.363 | | E(DIHE)=2839.078 E(IMPR)=58.794 E(VDW )=1831.873 E(ELEC)=-27227.040 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=51.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.926 grad(E)=0.544 E(BOND)=678.168 E(ANGL)=248.300 | | E(DIHE)=2839.167 E(IMPR)=58.579 E(VDW )=1833.508 E(ELEC)=-27230.211 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=51.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21517.152 grad(E)=0.740 E(BOND)=678.697 E(ANGL)=248.361 | | E(DIHE)=2839.234 E(IMPR)=58.722 E(VDW )=1834.594 E(ELEC)=-27232.287 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=51.239 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21518.076 grad(E)=1.074 E(BOND)=679.203 E(ANGL)=248.540 | | E(DIHE)=2839.268 E(IMPR)=58.827 E(VDW )=1837.216 E(ELEC)=-27236.557 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=51.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21518.159 grad(E)=0.818 E(BOND)=679.034 E(ANGL)=248.468 | | E(DIHE)=2839.259 E(IMPR)=58.613 E(VDW )=1836.627 E(ELEC)=-27235.607 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=51.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.385 grad(E)=0.566 E(BOND)=679.121 E(ANGL)=248.543 | | E(DIHE)=2839.233 E(IMPR)=58.214 E(VDW )=1838.661 E(ELEC)=-27238.515 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=51.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.445 grad(E)=0.687 E(BOND)=679.214 E(ANGL)=248.610 | | E(DIHE)=2839.228 E(IMPR)=58.253 E(VDW )=1839.229 E(ELEC)=-27239.316 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=51.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.775 grad(E)=0.489 E(BOND)=679.023 E(ANGL)=248.349 | | E(DIHE)=2839.246 E(IMPR)=58.001 E(VDW )=1840.980 E(ELEC)=-27241.635 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=51.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21521.172 grad(E)=0.691 E(BOND)=679.122 E(ANGL)=248.305 | | E(DIHE)=2839.273 E(IMPR)=58.058 E(VDW )=1842.621 E(ELEC)=-27243.764 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=50.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-21522.766 grad(E)=0.910 E(BOND)=678.822 E(ANGL)=248.277 | | E(DIHE)=2839.298 E(IMPR)=58.309 E(VDW )=1846.160 E(ELEC)=-27248.792 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=50.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21522.776 grad(E)=0.843 E(BOND)=678.806 E(ANGL)=248.253 | | E(DIHE)=2839.295 E(IMPR)=58.239 E(VDW )=1845.902 E(ELEC)=-27248.432 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=50.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21523.238 grad(E)=1.412 E(BOND)=678.636 E(ANGL)=248.481 | | E(DIHE)=2839.392 E(IMPR)=58.968 E(VDW )=1849.248 E(ELEC)=-27253.129 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=50.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21523.712 grad(E)=0.747 E(BOND)=678.612 E(ANGL)=248.317 | | E(DIHE)=2839.349 E(IMPR)=58.184 E(VDW )=1847.845 E(ELEC)=-27251.181 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=50.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-21524.728 grad(E)=0.503 E(BOND)=678.282 E(ANGL)=248.149 | | E(DIHE)=2839.376 E(IMPR)=58.126 E(VDW )=1849.394 E(ELEC)=-27253.236 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=50.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21524.906 grad(E)=0.669 E(BOND)=678.204 E(ANGL)=248.124 | | E(DIHE)=2839.398 E(IMPR)=58.312 E(VDW )=1850.377 E(ELEC)=-27254.522 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=51.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21525.836 grad(E)=0.706 E(BOND)=678.037 E(ANGL)=247.699 | | E(DIHE)=2839.273 E(IMPR)=58.476 E(VDW )=1852.459 E(ELEC)=-27257.101 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=51.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21525.837 grad(E)=0.683 E(BOND)=678.036 E(ANGL)=247.708 | | E(DIHE)=2839.277 E(IMPR)=58.451 E(VDW )=1852.393 E(ELEC)=-27257.020 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=51.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21526.876 grad(E)=0.599 E(BOND)=678.044 E(ANGL)=247.370 | | E(DIHE)=2839.280 E(IMPR)=58.307 E(VDW )=1854.366 E(ELEC)=-27259.676 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=51.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21526.890 grad(E)=0.670 E(BOND)=678.074 E(ANGL)=247.346 | | E(DIHE)=2839.282 E(IMPR)=58.354 E(VDW )=1854.626 E(ELEC)=-27260.021 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=51.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21527.968 grad(E)=0.668 E(BOND)=678.409 E(ANGL)=247.252 | | E(DIHE)=2839.257 E(IMPR)=58.268 E(VDW )=1856.790 E(ELEC)=-27263.435 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=51.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21527.972 grad(E)=0.709 E(BOND)=678.446 E(ANGL)=247.257 | | E(DIHE)=2839.257 E(IMPR)=58.298 E(VDW )=1856.930 E(ELEC)=-27263.653 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=51.252 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21528.788 grad(E)=0.866 E(BOND)=679.107 E(ANGL)=247.258 | | E(DIHE)=2839.258 E(IMPR)=58.472 E(VDW )=1859.284 E(ELEC)=-27267.651 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=51.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21528.841 grad(E)=0.681 E(BOND)=678.938 E(ANGL)=247.232 | | E(DIHE)=2839.256 E(IMPR)=58.296 E(VDW )=1858.815 E(ELEC)=-27266.863 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=51.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21529.909 grad(E)=0.460 E(BOND)=679.452 E(ANGL)=247.007 | | E(DIHE)=2839.299 E(IMPR)=58.106 E(VDW )=1860.513 E(ELEC)=-27269.775 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=51.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21530.040 grad(E)=0.598 E(BOND)=679.824 E(ANGL)=246.977 | | E(DIHE)=2839.325 E(IMPR)=58.183 E(VDW )=1861.362 E(ELEC)=-27271.209 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=51.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21531.128 grad(E)=0.625 E(BOND)=680.055 E(ANGL)=246.411 | | E(DIHE)=2839.228 E(IMPR)=58.270 E(VDW )=1863.286 E(ELEC)=-27273.836 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=51.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21531.163 grad(E)=0.749 E(BOND)=680.164 E(ANGL)=246.331 | | E(DIHE)=2839.209 E(IMPR)=58.373 E(VDW )=1863.706 E(ELEC)=-27274.400 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=51.204 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21531.594 grad(E)=1.113 E(BOND)=680.409 E(ANGL)=246.052 | | E(DIHE)=2839.170 E(IMPR)=58.826 E(VDW )=1866.096 E(ELEC)=-27277.481 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=51.091 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21531.858 grad(E)=0.628 E(BOND)=680.254 E(ANGL)=246.115 | | E(DIHE)=2839.183 E(IMPR)=58.345 E(VDW )=1865.179 E(ELEC)=-27276.310 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=51.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-21532.630 grad(E)=0.448 E(BOND)=680.061 E(ANGL)=246.131 | | E(DIHE)=2839.248 E(IMPR)=58.247 E(VDW )=1866.231 E(ELEC)=-27277.820 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=51.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21533.014 grad(E)=0.623 E(BOND)=680.025 E(ANGL)=246.291 | | E(DIHE)=2839.343 E(IMPR)=58.363 E(VDW )=1867.681 E(ELEC)=-27279.867 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=51.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21533.834 grad(E)=0.946 E(BOND)=680.159 E(ANGL)=246.778 | | E(DIHE)=2839.334 E(IMPR)=58.445 E(VDW )=1870.136 E(ELEC)=-27283.796 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=50.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21533.905 grad(E)=0.725 E(BOND)=680.079 E(ANGL)=246.634 | | E(DIHE)=2839.335 E(IMPR)=58.274 E(VDW )=1869.591 E(ELEC)=-27282.935 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=50.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21534.840 grad(E)=0.577 E(BOND)=680.142 E(ANGL)=246.764 | | E(DIHE)=2839.251 E(IMPR)=58.216 E(VDW )=1871.499 E(ELEC)=-27285.842 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=50.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21534.842 grad(E)=0.605 E(BOND)=680.157 E(ANGL)=246.779 | | E(DIHE)=2839.247 E(IMPR)=58.238 E(VDW )=1871.601 E(ELEC)=-27285.994 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=50.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21535.755 grad(E)=0.415 E(BOND)=679.917 E(ANGL)=246.547 | | E(DIHE)=2839.303 E(IMPR)=58.098 E(VDW )=1873.008 E(ELEC)=-27287.710 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=50.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21535.907 grad(E)=0.557 E(BOND)=679.886 E(ANGL)=246.490 | | E(DIHE)=2839.341 E(IMPR)=58.195 E(VDW )=1873.870 E(ELEC)=-27288.745 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=50.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21536.729 grad(E)=0.717 E(BOND)=679.435 E(ANGL)=246.025 | | E(DIHE)=2839.566 E(IMPR)=58.282 E(VDW )=1875.858 E(ELEC)=-27290.984 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=50.941 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21536.735 grad(E)=0.661 E(BOND)=679.453 E(ANGL)=246.049 | | E(DIHE)=2839.549 E(IMPR)=58.238 E(VDW )=1875.703 E(ELEC)=-27290.812 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=50.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21537.336 grad(E)=0.766 E(BOND)=679.447 E(ANGL)=245.811 | | E(DIHE)=2839.597 E(IMPR)=58.351 E(VDW )=1877.538 E(ELEC)=-27293.308 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=51.037 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21537.385 grad(E)=0.585 E(BOND)=679.417 E(ANGL)=245.842 | | E(DIHE)=2839.585 E(IMPR)=58.206 E(VDW )=1877.140 E(ELEC)=-27292.772 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=51.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.087 grad(E)=0.443 E(BOND)=679.660 E(ANGL)=245.793 | | E(DIHE)=2839.534 E(IMPR)=58.105 E(VDW )=1878.241 E(ELEC)=-27294.736 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=51.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21538.200 grad(E)=0.615 E(BOND)=679.879 E(ANGL)=245.817 | | E(DIHE)=2839.506 E(IMPR)=58.201 E(VDW )=1878.898 E(ELEC)=-27295.895 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=51.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.845 grad(E)=0.761 E(BOND)=680.375 E(ANGL)=245.867 | | E(DIHE)=2839.589 E(IMPR)=58.234 E(VDW )=1880.661 E(ELEC)=-27299.073 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=51.210 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21538.874 grad(E)=0.621 E(BOND)=680.266 E(ANGL)=245.841 | | E(DIHE)=2839.574 E(IMPR)=58.135 E(VDW )=1880.356 E(ELEC)=-27298.529 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=51.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.661 grad(E)=0.498 E(BOND)=680.375 E(ANGL)=245.784 | | E(DIHE)=2839.661 E(IMPR)=58.052 E(VDW )=1881.857 E(ELEC)=-27300.890 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=51.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21539.683 grad(E)=0.585 E(BOND)=680.429 E(ANGL)=245.795 | | E(DIHE)=2839.679 E(IMPR)=58.107 E(VDW )=1882.159 E(ELEC)=-27301.361 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=51.263 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21540.352 grad(E)=0.634 E(BOND)=680.434 E(ANGL)=245.667 | | E(DIHE)=2839.782 E(IMPR)=58.020 E(VDW )=1883.751 E(ELEC)=-27303.594 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=51.314 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21540.355 grad(E)=0.593 E(BOND)=680.424 E(ANGL)=245.669 | | E(DIHE)=2839.775 E(IMPR)=57.998 E(VDW )=1883.651 E(ELEC)=-27303.455 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=51.311 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21541.119 grad(E)=0.465 E(BOND)=680.592 E(ANGL)=245.558 | | E(DIHE)=2839.893 E(IMPR)=57.736 E(VDW )=1885.074 E(ELEC)=-27305.651 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=51.350 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21541.133 grad(E)=0.529 E(BOND)=680.644 E(ANGL)=245.559 | | E(DIHE)=2839.912 E(IMPR)=57.751 E(VDW )=1885.299 E(ELEC)=-27305.993 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=51.356 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21541.923 grad(E)=0.389 E(BOND)=681.107 E(ANGL)=245.373 | | E(DIHE)=2839.893 E(IMPR)=57.789 E(VDW )=1886.696 E(ELEC)=-27308.441 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=51.367 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21541.988 grad(E)=0.498 E(BOND)=681.355 E(ANGL)=245.351 | | E(DIHE)=2839.888 E(IMPR)=57.905 E(VDW )=1887.231 E(ELEC)=-27309.368 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=51.371 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21542.646 grad(E)=0.730 E(BOND)=681.614 E(ANGL)=245.315 | | E(DIHE)=2839.979 E(IMPR)=58.090 E(VDW )=1888.837 E(ELEC)=-27312.056 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=51.359 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21542.657 grad(E)=0.642 E(BOND)=681.560 E(ANGL)=245.306 | | E(DIHE)=2839.968 E(IMPR)=58.021 E(VDW )=1888.647 E(ELEC)=-27311.742 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=51.360 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21543.157 grad(E)=0.675 E(BOND)=681.579 E(ANGL)=245.374 | | E(DIHE)=2840.029 E(IMPR)=58.003 E(VDW )=1889.996 E(ELEC)=-27313.735 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=51.353 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21543.191 grad(E)=0.523 E(BOND)=681.551 E(ANGL)=245.346 | | E(DIHE)=2840.016 E(IMPR)=57.915 E(VDW )=1889.722 E(ELEC)=-27313.334 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=51.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-21543.754 grad(E)=0.363 E(BOND)=681.263 E(ANGL)=245.296 | | E(DIHE)=2839.969 E(IMPR)=57.836 E(VDW )=1890.357 E(ELEC)=-27314.127 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=51.360 | | 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= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.044 grad(E)=0.473 E(BOND)=681.029 E(ANGL)=245.344 | | E(DIHE)=2839.907 E(IMPR)=57.897 E(VDW )=1891.256 E(ELEC)=-27315.229 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=51.370 | | 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= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-21544.708 grad(E)=0.620 E(BOND)=680.776 E(ANGL)=245.376 | | E(DIHE)=2839.878 E(IMPR)=58.157 E(VDW )=1892.463 E(ELEC)=-27317.043 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=51.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21544.709 grad(E)=0.592 E(BOND)=680.779 E(ANGL)=245.369 | | E(DIHE)=2839.879 E(IMPR)=58.130 E(VDW )=1892.408 E(ELEC)=-27316.962 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=51.393 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.192 grad(E)=0.664 E(BOND)=680.854 E(ANGL)=245.650 | | E(DIHE)=2839.917 E(IMPR)=58.122 E(VDW )=1893.487 E(ELEC)=-27318.889 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=51.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21545.231 grad(E)=0.506 E(BOND)=680.812 E(ANGL)=245.571 | | E(DIHE)=2839.908 E(IMPR)=58.030 E(VDW )=1893.253 E(ELEC)=-27318.476 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=51.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.800 grad(E)=0.353 E(BOND)=680.904 E(ANGL)=245.717 | | E(DIHE)=2839.872 E(IMPR)=57.823 E(VDW )=1893.815 E(ELEC)=-27319.642 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=51.375 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.973 grad(E)=0.492 E(BOND)=681.104 E(ANGL)=245.928 | | E(DIHE)=2839.841 E(IMPR)=57.772 E(VDW )=1894.347 E(ELEC)=-27320.725 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=51.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21546.423 grad(E)=0.764 E(BOND)=681.396 E(ANGL)=245.921 | | E(DIHE)=2839.696 E(IMPR)=57.964 E(VDW )=1895.400 E(ELEC)=-27322.457 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=51.261 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21546.488 grad(E)=0.549 E(BOND)=681.284 E(ANGL)=245.900 | | E(DIHE)=2839.733 E(IMPR)=57.796 E(VDW )=1895.122 E(ELEC)=-27322.004 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=51.285 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.017 grad(E)=0.500 E(BOND)=681.463 E(ANGL)=245.773 | | E(DIHE)=2839.731 E(IMPR)=57.859 E(VDW )=1895.830 E(ELEC)=-27323.182 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=51.200 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21547.017 grad(E)=0.514 E(BOND)=681.471 E(ANGL)=245.771 | | E(DIHE)=2839.731 E(IMPR)=57.869 E(VDW )=1895.849 E(ELEC)=-27323.214 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=51.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.527 grad(E)=0.470 E(BOND)=681.714 E(ANGL)=245.755 | | E(DIHE)=2839.804 E(IMPR)=57.850 E(VDW )=1896.444 E(ELEC)=-27324.489 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=51.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21547.532 grad(E)=0.517 E(BOND)=681.750 E(ANGL)=245.760 | | E(DIHE)=2839.813 E(IMPR)=57.879 E(VDW )=1896.508 E(ELEC)=-27324.623 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=51.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21548.028 grad(E)=0.495 E(BOND)=682.146 E(ANGL)=245.842 | | E(DIHE)=2839.826 E(IMPR)=57.947 E(VDW )=1897.162 E(ELEC)=-27326.330 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=51.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21548.028 grad(E)=0.477 E(BOND)=682.127 E(ANGL)=245.836 | | E(DIHE)=2839.826 E(IMPR)=57.934 E(VDW )=1897.138 E(ELEC)=-27326.268 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=51.062 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21548.558 grad(E)=0.372 E(BOND)=682.339 E(ANGL)=245.813 | | E(DIHE)=2839.884 E(IMPR)=57.987 E(VDW )=1897.626 E(ELEC)=-27327.628 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=51.052 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21548.596 grad(E)=0.473 E(BOND)=682.452 E(ANGL)=245.831 | | E(DIHE)=2839.906 E(IMPR)=58.081 E(VDW )=1897.799 E(ELEC)=-27328.103 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=51.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21549.086 grad(E)=0.596 E(BOND)=682.430 E(ANGL)=245.754 | | E(DIHE)=2840.089 E(IMPR)=58.156 E(VDW )=1898.396 E(ELEC)=-27329.348 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=51.085 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21549.094 grad(E)=0.525 E(BOND)=682.419 E(ANGL)=245.752 | | E(DIHE)=2840.068 E(IMPR)=58.111 E(VDW )=1898.327 E(ELEC)=-27329.206 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=51.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.625 grad(E)=0.410 E(BOND)=682.206 E(ANGL)=245.568 | | E(DIHE)=2840.186 E(IMPR)=58.030 E(VDW )=1898.809 E(ELEC)=-27329.911 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=51.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21549.628 grad(E)=0.437 E(BOND)=682.199 E(ANGL)=245.561 | | E(DIHE)=2840.195 E(IMPR)=58.043 E(VDW )=1898.844 E(ELEC)=-27329.961 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=51.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21550.139 grad(E)=0.347 E(BOND)=682.034 E(ANGL)=245.422 | | E(DIHE)=2840.292 E(IMPR)=57.822 E(VDW )=1899.122 E(ELEC)=-27330.467 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=51.228 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21550.221 grad(E)=0.489 E(BOND)=682.009 E(ANGL)=245.388 | | E(DIHE)=2840.352 E(IMPR)=57.776 E(VDW )=1899.291 E(ELEC)=-27330.764 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=51.272 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21550.372 grad(E)=0.925 E(BOND)=682.100 E(ANGL)=245.330 | | E(DIHE)=2840.636 E(IMPR)=57.906 E(VDW )=1899.690 E(ELEC)=-27331.859 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=51.376 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21550.561 grad(E)=0.487 E(BOND)=682.026 E(ANGL)=245.330 | | E(DIHE)=2840.514 E(IMPR)=57.663 E(VDW )=1899.517 E(ELEC)=-27331.393 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=51.332 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21551.023 grad(E)=0.314 E(BOND)=682.038 E(ANGL)=245.274 | | E(DIHE)=2840.675 E(IMPR)=57.617 E(VDW )=1899.723 E(ELEC)=-27332.097 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=51.376 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21551.097 grad(E)=0.408 E(BOND)=682.104 E(ANGL)=245.282 | | E(DIHE)=2840.772 E(IMPR)=57.672 E(VDW )=1899.847 E(ELEC)=-27332.510 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=51.402 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21551.580 grad(E)=0.351 E(BOND)=681.874 E(ANGL)=245.224 | | E(DIHE)=2840.808 E(IMPR)=57.711 E(VDW )=1900.043 E(ELEC)=-27333.007 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=51.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21551.623 grad(E)=0.462 E(BOND)=681.826 E(ANGL)=245.229 | | E(DIHE)=2840.823 E(IMPR)=57.796 E(VDW )=1900.124 E(ELEC)=-27333.203 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=51.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21551.912 grad(E)=0.713 E(BOND)=681.548 E(ANGL)=245.175 | | E(DIHE)=2840.910 E(IMPR)=57.935 E(VDW )=1900.329 E(ELEC)=-27333.698 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=51.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21551.985 grad(E)=0.470 E(BOND)=681.605 E(ANGL)=245.173 | | E(DIHE)=2840.882 E(IMPR)=57.782 E(VDW )=1900.263 E(ELEC)=-27333.546 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=51.484 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21552.437 grad(E)=0.319 E(BOND)=681.498 E(ANGL)=245.133 | | E(DIHE)=2840.944 E(IMPR)=57.682 E(VDW )=1900.351 E(ELEC)=-27333.936 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=51.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21552.466 grad(E)=0.394 E(BOND)=681.496 E(ANGL)=245.141 | | E(DIHE)=2840.965 E(IMPR)=57.707 E(VDW )=1900.382 E(ELEC)=-27334.063 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=51.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21552.915 grad(E)=0.319 E(BOND)=681.671 E(ANGL)=245.144 | | E(DIHE)=2840.998 E(IMPR)=57.699 E(VDW )=1900.436 E(ELEC)=-27334.725 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=51.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21552.968 grad(E)=0.432 E(BOND)=681.804 E(ANGL)=245.178 | | E(DIHE)=2841.016 E(IMPR)=57.766 E(VDW )=1900.464 E(ELEC)=-27335.041 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=51.518 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21553.291 grad(E)=0.650 E(BOND)=682.081 E(ANGL)=245.368 | | E(DIHE)=2841.037 E(IMPR)=57.837 E(VDW )=1900.449 E(ELEC)=-27335.942 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=51.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21553.338 grad(E)=0.465 E(BOND)=681.984 E(ANGL)=245.301 | | E(DIHE)=2841.031 E(IMPR)=57.733 E(VDW )=1900.451 E(ELEC)=-27335.707 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=51.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21553.734 grad(E)=0.420 E(BOND)=682.027 E(ANGL)=245.335 | | E(DIHE)=2840.978 E(IMPR)=57.736 E(VDW )=1900.419 E(ELEC)=-27336.180 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=51.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21553.736 grad(E)=0.451 E(BOND)=682.037 E(ANGL)=245.342 | | E(DIHE)=2840.974 E(IMPR)=57.752 E(VDW )=1900.417 E(ELEC)=-27336.216 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=51.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21554.106 grad(E)=0.454 E(BOND)=682.036 E(ANGL)=245.175 | | E(DIHE)=2840.936 E(IMPR)=57.866 E(VDW )=1900.393 E(ELEC)=-27336.531 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=51.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21554.106 grad(E)=0.448 E(BOND)=682.035 E(ANGL)=245.177 | | E(DIHE)=2840.937 E(IMPR)=57.862 E(VDW )=1900.394 E(ELEC)=-27336.527 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=51.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21554.526 grad(E)=0.343 E(BOND)=682.090 E(ANGL)=244.921 | | E(DIHE)=2841.005 E(IMPR)=57.854 E(VDW )=1900.341 E(ELEC)=-27336.798 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=51.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21554.536 grad(E)=0.396 E(BOND)=682.116 E(ANGL)=244.887 | | E(DIHE)=2841.018 E(IMPR)=57.886 E(VDW )=1900.332 E(ELEC)=-27336.845 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=51.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21554.969 grad(E)=0.307 E(BOND)=682.166 E(ANGL)=244.769 | | E(DIHE)=2840.970 E(IMPR)=57.788 E(VDW )=1900.336 E(ELEC)=-27337.157 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=51.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21555.009 grad(E)=0.403 E(BOND)=682.230 E(ANGL)=244.747 | | E(DIHE)=2840.951 E(IMPR)=57.807 E(VDW )=1900.340 E(ELEC)=-27337.286 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=51.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21555.290 grad(E)=0.669 E(BOND)=682.209 E(ANGL)=244.873 | | E(DIHE)=2840.845 E(IMPR)=57.742 E(VDW )=1900.454 E(ELEC)=-27337.729 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=51.880 | | E(COUP)=0.000 E(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 =-21555.346 grad(E)=0.461 E(BOND)=682.187 E(ANGL)=244.818 | | E(DIHE)=2840.875 E(IMPR)=57.676 E(VDW )=1900.419 E(ELEC)=-27337.602 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=51.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21555.724 grad(E)=0.343 E(BOND)=682.064 E(ANGL)=244.924 | | E(DIHE)=2840.847 E(IMPR)=57.523 E(VDW )=1900.482 E(ELEC)=-27337.838 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=51.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21555.729 grad(E)=0.386 E(BOND)=682.058 E(ANGL)=244.946 | | E(DIHE)=2840.844 E(IMPR)=57.528 E(VDW )=1900.492 E(ELEC)=-27337.870 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=51.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.081 grad(E)=0.332 E(BOND)=681.921 E(ANGL)=244.920 | | E(DIHE)=2840.863 E(IMPR)=57.572 E(VDW )=1900.484 E(ELEC)=-27338.001 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=51.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21556.117 grad(E)=0.448 E(BOND)=681.891 E(ANGL)=244.929 | | E(DIHE)=2840.872 E(IMPR)=57.653 E(VDW )=1900.482 E(ELEC)=-27338.058 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=51.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.366 grad(E)=0.571 E(BOND)=681.835 E(ANGL)=245.016 | | E(DIHE)=2840.919 E(IMPR)=57.771 E(VDW )=1900.429 E(ELEC)=-27338.318 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=51.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21556.403 grad(E)=0.404 E(BOND)=681.832 E(ANGL)=244.981 | | E(DIHE)=2840.906 E(IMPR)=57.670 E(VDW )=1900.441 E(ELEC)=-27338.250 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=51.711 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.475 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.305 E(NOE)= 4.650 NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 1 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 1 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.870 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.375 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.235 E(NOE)= 2.763 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.475 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.305 E(NOE)= 4.650 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.505 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.205 E(NOE)= 2.109 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.914 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.996 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.987 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.870 ========== spectrum 1 restraint 36 ========== set-i-atoms 100 GLU HA set-j-atoms 100 GLU HB2 R= 3.000 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.100 E(NOE)= 0.501 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.273 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.179 E(NOE)= 1.610 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.375 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.235 E(NOE)= 2.763 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.379 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.169 E(NOE)= 1.422 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.191 E(NOE)= 1.824 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.442 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.142 E(NOE)= 1.009 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.550 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.898 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.445 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.175 E(NOE)= 1.536 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.708 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.158 E(NOE)= 1.256 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.306 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 210 ========== set-i-atoms 73 LEU HN set-j-atoms 73 LEU HB1 R= 3.806 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.050 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.202 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.475 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.305 E(NOE)= 4.650 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.880 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.180 E(NOE)= 1.623 ========== spectrum 1 restraint 328 ========== set-i-atoms 79 GLU HN set-j-atoms 81 LYS HG1 81 LYS HG2 R= 5.900 NOE= 0.00 (- 0.00/+ 5.79) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 338 ========== set-i-atoms 96 MET HG1 set-j-atoms 103 ILE HG11 R= 6.016 NOE= 0.00 (- 0.00/+ 5.89) Delta= -0.126 E(NOE)= 0.788 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.870 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.170 E(NOE)= 1.441 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.505 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.205 E(NOE)= 2.109 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.650 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.170 E(NOE)= 1.447 ========== spectrum 1 restraint 766 ========== set-i-atoms 21 CYS HB1 set-j-atoms 23 THR HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.112 E(NOE)= 0.625 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.613 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.163 E(NOE)= 1.331 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.211 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.171 E(NOE)= 1.469 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 33 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 33 of 1455 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 $RMS_NOE set to 0.266608E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.618 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.618091 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 C ) 1.474 1.525 -0.051 0.662 250.000 ( 17 C | 18 N ) 1.268 1.329 -0.061 0.921 250.000 ( 95 C | 96 N ) 1.274 1.329 -0.055 0.767 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.906 250.000 ( 111 CG | 111 CD ) 1.468 1.520 -0.052 0.668 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186909E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 CA | 30 CB | 30 HB2 ) 103.544 109.283 -5.739 0.502 50.000 ( 31 HN | 31 N | 31 CA ) 113.860 119.237 -5.376 0.440 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.204 109.283 -6.079 0.563 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.874 108.693 5.181 0.409 50.000 ( 54 CA | 54 CB | 54 CG ) 120.604 114.059 6.545 3.262 250.000 ( 63 CB | 63 CG | 63 HG ) 101.908 109.249 -7.341 0.821 50.000 ( 74 HN | 74 N | 74 CA ) 113.418 119.237 -5.819 0.516 50.000 ( 80 HN | 80 N | 80 CA ) 113.704 119.237 -5.532 0.466 50.000 ( 96 CB | 96 CG | 96 HG1 ) 115.704 108.724 6.981 0.742 50.000 ( 97 HN | 97 N | 97 CA ) 113.649 119.237 -5.588 0.476 50.000 ( 98 HA | 98 CA | 98 C ) 114.020 108.991 5.029 0.385 50.000 ( 100 N | 100 CA | 100 HA ) 102.627 108.051 -5.424 0.448 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.119 109.283 -6.164 0.579 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.621 109.283 -6.663 0.676 50.000 ( 123 HN | 123 N | 123 CA ) 113.190 119.237 -6.047 0.557 50.000 ( 123 CB | 123 CG | 123 HG ) 101.953 109.249 -7.295 0.811 50.000 ( 122 C | 123 N | 123 HN ) 125.255 119.249 6.006 0.549 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.043 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04298 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) -174.470 180.000 -5.530 0.931 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.409 180.000 5.591 0.952 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.524 180.000 5.476 0.913 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.788 180.000 5.212 0.827 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.859 180.000 -6.141 1.149 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.490 180.000 -6.510 1.291 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 168.561 180.000 11.439 3.986 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 172.958 180.000 7.042 1.511 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.854 180.000 -5.146 0.807 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 173.393 180.000 6.607 1.330 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.621 180.000 -5.379 0.881 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -174.345 180.000 -5.655 0.974 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.359 180.000 6.641 1.344 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.173 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17287 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5872 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5872 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 201241 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4658.881 grad(E)=2.560 E(BOND)=60.668 E(ANGL)=193.766 | | E(DIHE)=568.181 E(IMPR)=57.670 E(VDW )=-541.160 E(ELEC)=-5054.022 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=51.711 | | 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 | ------------------------------------------------------------------------------- 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 5872 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_8.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= 5872 current= 0 HEAP: maximum use= 2544235 current use= 822672 X-PLOR: total CPU time= 1083.5700 s X-PLOR: entry time at 01:13:55 11-Sep-04 X-PLOR: exit time at 01:32:00 11-Sep-04