XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:14:21 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_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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_13.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 821.901 COOR>REMARK E-NOE_restraints: 43.1752 COOR>REMARK E-CDIH_restraints: 3.03457 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.436132E-02 COOR>REMARK RMS-CDIH_restraints: 0.518884 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 22 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 22:25:50 created by user: COOR>ATOM 1 HA MET 1 2.928 -0.649 -1.131 1.00 0.00 COOR>ATOM 2 CB MET 1 1.186 -0.528 -2.374 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 21:02:08 $ X-PLOR>!$RCSfile: waterrefine13.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.268000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.195000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.565000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.355000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.511000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.743000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2056(MAXA= 36000) NBOND= 2049(MAXB= 36000) NTHETA= 3640(MAXT= 36000) NGRP= 160(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= 2704(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 376(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= 2080(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 168(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= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(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= 2080(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 168(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= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(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= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(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= 2380(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 268(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= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2458(MAXA= 36000) NBOND= 2317(MAXB= 36000) NTHETA= 3774(MAXT= 36000) NGRP= 294(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= 3106(MAXA= 36000) NBOND= 2749(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2458(MAXA= 36000) NBOND= 2317(MAXB= 36000) NTHETA= 3774(MAXT= 36000) NGRP= 294(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= 3106(MAXA= 36000) NBOND= 2749(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2551(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 325(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= 3199(MAXA= 36000) NBOND= 2811(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 541(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= 2701(MAXA= 36000) NBOND= 2479(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3349(MAXA= 36000) NBOND= 2911(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 591(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= 2731(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 385(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= 3379(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 601(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= 2731(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 385(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= 3379(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 601(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= 2731(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 385(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= 3379(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 601(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= 2731(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 385(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= 3379(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 601(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= 2731(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 385(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= 3379(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 601(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= 2731(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 385(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= 3379(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 601(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= 2806(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 410(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= 3454(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 626(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= 2980(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 468(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= 3628(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 684(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= 3082(MAXA= 36000) NBOND= 2733(MAXB= 36000) NTHETA= 3982(MAXT= 36000) NGRP= 502(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= 3730(MAXA= 36000) NBOND= 3165(MAXB= 36000) NTHETA= 4198(MAXT= 36000) NGRP= 718(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= 3082(MAXA= 36000) NBOND= 2733(MAXB= 36000) NTHETA= 3982(MAXT= 36000) NGRP= 502(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= 3730(MAXA= 36000) NBOND= 3165(MAXB= 36000) NTHETA= 4198(MAXT= 36000) NGRP= 718(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= 3259(MAXA= 36000) NBOND= 2851(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 561(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= 3907(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 777(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= 3289(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 571(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= 3937(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 787(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= 3478(MAXA= 36000) NBOND= 2997(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 634(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3478(MAXA= 36000) NBOND= 2997(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 634(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 4173(MAXT= 36000) NGRP= 693(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= 4303(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 4389(MAXT= 36000) NGRP= 909(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= 3817(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 4227(MAXT= 36000) NGRP= 747(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= 4465(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4443(MAXT= 36000) NGRP= 963(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= 4000(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 808(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= 4648(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4504(MAXT= 36000) NGRP= 1024(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= 4000(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 808(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= 4648(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4504(MAXT= 36000) NGRP= 1024(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= 4009(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 811(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= 4657(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4507(MAXT= 36000) NGRP= 1027(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= 4066(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 830(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= 4714(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 4526(MAXT= 36000) NGRP= 1046(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= 4066(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 830(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= 4714(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 4526(MAXT= 36000) NGRP= 1046(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= 4066(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 830(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= 4714(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 4526(MAXT= 36000) NGRP= 1046(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= 4066(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 830(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= 4714(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 4526(MAXT= 36000) NGRP= 1046(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= 4198(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 4354(MAXT= 36000) NGRP= 874(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= 4846(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4570(MAXT= 36000) NGRP= 1090(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= 4276(MAXA= 36000) NBOND= 3529(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 900(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= 4924(MAXA= 36000) NBOND= 3961(MAXB= 36000) NTHETA= 4596(MAXT= 36000) NGRP= 1116(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= 4276(MAXA= 36000) NBOND= 3529(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 900(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= 4924(MAXA= 36000) NBOND= 3961(MAXB= 36000) NTHETA= 4596(MAXT= 36000) NGRP= 1116(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= 4333(MAXA= 36000) NBOND= 3567(MAXB= 36000) NTHETA= 4399(MAXT= 36000) NGRP= 919(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= 4981(MAXA= 36000) NBOND= 3999(MAXB= 36000) NTHETA= 4615(MAXT= 36000) NGRP= 1135(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= 4555(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4473(MAXT= 36000) NGRP= 993(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= 5203(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4689(MAXT= 36000) NGRP= 1209(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= 4762(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4542(MAXT= 36000) NGRP= 1062(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(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= 4762(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4542(MAXT= 36000) NGRP= 1062(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(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= 4837(MAXA= 36000) NBOND= 3903(MAXB= 36000) NTHETA= 4567(MAXT= 36000) NGRP= 1087(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= 5485(MAXA= 36000) NBOND= 4335(MAXB= 36000) NTHETA= 4783(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(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= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(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= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(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= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(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= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(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= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(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= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(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= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(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= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(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= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(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= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(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= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(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= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(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= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(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= 5128(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4664(MAXT= 36000) NGRP= 1184(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= 5776(MAXA= 36000) NBOND= 4529(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1400(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= 5128(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4664(MAXT= 36000) NGRP= 1184(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= 5776(MAXA= 36000) NBOND= 4529(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1400(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= 5128(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4664(MAXT= 36000) NGRP= 1184(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= 5776(MAXA= 36000) NBOND= 4529(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1400(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= 5128(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4664(MAXT= 36000) NGRP= 1184(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= 5776(MAXA= 36000) NBOND= 4529(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1400(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= 5257(MAXA= 36000) NBOND= 4183(MAXB= 36000) NTHETA= 4707(MAXT= 36000) NGRP= 1227(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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= 5290(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4718(MAXT= 36000) NGRP= 1238(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= 5938(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1454(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= 5290(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4718(MAXT= 36000) NGRP= 1238(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= 5938(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1454(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= 5290(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4718(MAXT= 36000) NGRP= 1238(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= 5938(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1454(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 3 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 6 atoms have been selected out of 5341 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 5341 SELRPN: 2 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 5341 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5341 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5341 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5341 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3381 atoms have been selected out of 5341 SELRPN: 3381 atoms have been selected out of 5341 SELRPN: 3381 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5341 SELRPN: 1960 atoms have been selected out of 5341 SELRPN: 1960 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10143 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14429 exclusions, 5050 interactions(1-4) and 9379 GB exclusions NBONDS: found 520870 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10242.332 grad(E)=14.403 E(BOND)=144.047 E(ANGL)=88.437 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=962.533 E(ELEC)=-12418.747 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10330.851 grad(E)=13.221 E(BOND)=148.638 E(ANGL)=95.172 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=953.825 E(ELEC)=-12509.884 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-10461.096 grad(E)=12.699 E(BOND)=233.223 E(ANGL)=217.177 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=925.721 E(ELEC)=-12818.616 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10617.845 grad(E)=11.776 E(BOND)=351.085 E(ANGL)=144.135 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=905.238 E(ELEC)=-12999.701 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10687.097 grad(E)=12.043 E(BOND)=574.636 E(ANGL)=97.806 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=882.276 E(ELEC)=-13223.213 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10906.737 grad(E)=11.723 E(BOND)=613.542 E(ANGL)=99.839 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=884.053 E(ELEC)=-13485.570 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11053.490 grad(E)=13.195 E(BOND)=909.211 E(ANGL)=120.695 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=901.009 E(ELEC)=-13965.803 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11403.735 grad(E)=15.562 E(BOND)=779.760 E(ANGL)=186.508 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=943.605 E(ELEC)=-14295.007 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11405.062 grad(E)=15.123 E(BOND)=779.618 E(ANGL)=170.783 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=939.631 E(ELEC)=-14276.493 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11787.635 grad(E)=13.618 E(BOND)=742.964 E(ANGL)=163.366 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=975.704 E(ELEC)=-14651.068 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11787.739 grad(E)=13.548 E(BOND)=741.481 E(ANGL)=159.906 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=974.705 E(ELEC)=-14645.228 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11939.810 grad(E)=12.518 E(BOND)=500.615 E(ANGL)=139.611 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=963.956 E(ELEC)=-14525.390 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11949.996 grad(E)=11.786 E(BOND)=535.256 E(ANGL)=117.271 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=965.706 E(ELEC)=-14549.628 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12018.320 grad(E)=11.363 E(BOND)=449.351 E(ANGL)=100.942 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=962.527 E(ELEC)=-14512.538 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12037.448 grad(E)=11.686 E(BOND)=395.065 E(ANGL)=105.838 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=960.199 E(ELEC)=-14479.949 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12091.705 grad(E)=12.051 E(BOND)=327.991 E(ANGL)=189.977 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=944.817 E(ELEC)=-14535.888 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12096.715 grad(E)=11.610 E(BOND)=339.910 E(ANGL)=157.336 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=947.971 E(ELEC)=-14523.331 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12180.792 grad(E)=11.498 E(BOND)=302.398 E(ANGL)=155.080 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=940.543 E(ELEC)=-14560.210 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-12270.002 grad(E)=12.379 E(BOND)=309.325 E(ANGL)=160.337 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=931.446 E(ELEC)=-14652.508 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521092 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12440.409 grad(E)=13.029 E(BOND)=457.862 E(ANGL)=139.583 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=901.131 E(ELEC)=-14920.384 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12440.487 grad(E)=12.971 E(BOND)=453.270 E(ANGL)=138.141 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=901.483 E(ELEC)=-14914.779 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12570.994 grad(E)=11.761 E(BOND)=671.944 E(ANGL)=112.034 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=864.828 E(ELEC)=-15201.198 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12578.260 grad(E)=11.437 E(BOND)=615.195 E(ANGL)=102.317 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=870.556 E(ELEC)=-15147.727 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-12622.996 grad(E)=11.240 E(BOND)=565.311 E(ANGL)=103.821 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=866.310 E(ELEC)=-15139.837 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12643.735 grad(E)=11.534 E(BOND)=528.078 E(ANGL)=115.321 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=861.309 E(ELEC)=-15129.842 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12700.032 grad(E)=11.993 E(BOND)=430.518 E(ANGL)=132.176 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=863.103 E(ELEC)=-15107.227 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12701.591 grad(E)=11.738 E(BOND)=441.271 E(ANGL)=123.523 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=862.558 E(ELEC)=-15110.341 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12779.807 grad(E)=11.592 E(BOND)=409.278 E(ANGL)=130.300 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=878.299 E(ELEC)=-15179.082 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12790.557 grad(E)=11.871 E(BOND)=411.745 E(ANGL)=143.761 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=891.156 E(ELEC)=-15218.617 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12816.234 grad(E)=12.697 E(BOND)=396.981 E(ANGL)=150.043 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=900.618 E(ELEC)=-15245.274 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-12841.797 grad(E)=11.383 E(BOND)=397.876 E(ANGL)=116.690 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=896.269 E(ELEC)=-15234.031 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12885.045 grad(E)=11.224 E(BOND)=405.869 E(ANGL)=111.199 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=898.862 E(ELEC)=-15282.374 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-12954.050 grad(E)=11.972 E(BOND)=511.599 E(ANGL)=128.551 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=915.741 E(ELEC)=-15491.340 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-12957.849 grad(E)=11.601 E(BOND)=483.827 E(ANGL)=118.013 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=911.949 E(ELEC)=-15453.036 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521575 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-13030.696 grad(E)=12.526 E(BOND)=625.678 E(ANGL)=165.485 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=942.632 E(ELEC)=-15745.889 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-13038.530 grad(E)=11.874 E(BOND)=581.706 E(ANGL)=139.619 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=933.342 E(ELEC)=-15674.596 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13148.962 grad(E)=11.397 E(BOND)=552.063 E(ANGL)=112.304 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=964.934 E(ELEC)=-15759.661 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-13161.491 grad(E)=11.820 E(BOND)=557.541 E(ANGL)=118.542 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=985.707 E(ELEC)=-15804.679 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-13227.946 grad(E)=11.822 E(BOND)=508.757 E(ANGL)=138.379 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=1031.346 E(ELEC)=-15887.826 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-13237.599 grad(E)=11.395 E(BOND)=509.827 E(ANGL)=119.095 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=1017.176 E(ELEC)=-15865.095 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- 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 5341 X-PLOR> vector do (refx=x) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refy=y) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refz=z) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2106 atoms have been selected out of 5341 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5341 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5341 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5341 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5341 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5341 SELRPN: 0 atoms have been selected out of 5341 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16023 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14429 exclusions, 5050 interactions(1-4) and 9379 GB exclusions NBONDS: found 521766 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 =-13237.599 grad(E)=11.395 E(BOND)=509.827 E(ANGL)=119.095 | | E(DIHE)=916.651 E(IMPR)=18.537 E(VDW )=1017.176 E(ELEC)=-15865.095 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13248.848 grad(E)=11.104 E(BOND)=501.695 E(ANGL)=118.164 | | E(DIHE)=916.587 E(IMPR)=18.497 E(VDW )=1015.089 E(ELEC)=-15864.944 | | E(HARM)=0.001 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=43.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13336.958 grad(E)=8.578 E(BOND)=439.624 E(ANGL)=111.281 | | E(DIHE)=916.012 E(IMPR)=18.154 E(VDW )=996.690 E(ELEC)=-15863.582 | | E(HARM)=0.058 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=42.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-13460.194 grad(E)=5.161 E(BOND)=376.310 E(ANGL)=107.298 | | E(DIHE)=914.172 E(IMPR)=17.231 E(VDW )=941.698 E(ELEC)=-15859.180 | | E(HARM)=0.885 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=39.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-13538.927 grad(E)=4.072 E(BOND)=348.090 E(ANGL)=105.728 | | E(DIHE)=912.663 E(IMPR)=15.965 E(VDW )=901.914 E(ELEC)=-15862.201 | | E(HARM)=1.340 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=35.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13628.095 grad(E)=6.023 E(BOND)=356.164 E(ANGL)=118.283 | | E(DIHE)=908.795 E(IMPR)=14.831 E(VDW )=809.211 E(ELEC)=-15869.999 | | E(HARM)=4.073 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=27.275 | | 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= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-13792.808 grad(E)=5.494 E(BOND)=310.041 E(ANGL)=156.247 | | E(DIHE)=902.776 E(IMPR)=21.819 E(VDW )=700.233 E(ELEC)=-15920.220 | | E(HARM)=12.158 E(CDIH)=7.846 E(NCS )=0.000 E(NOE )=16.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-13792.825 grad(E)=5.435 E(BOND)=309.392 E(ANGL)=155.564 | | E(DIHE)=902.833 E(IMPR)=21.727 E(VDW )=701.182 E(ELEC)=-15919.720 | | E(HARM)=12.046 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=16.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-13909.330 grad(E)=5.442 E(BOND)=290.248 E(ANGL)=189.471 | | E(DIHE)=896.701 E(IMPR)=30.361 E(VDW )=623.258 E(ELEC)=-15984.654 | | E(HARM)=24.761 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=10.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-13910.758 grad(E)=4.890 E(BOND)=283.448 E(ANGL)=183.903 | | E(DIHE)=897.278 E(IMPR)=29.294 E(VDW )=629.991 E(ELEC)=-15978.280 | | E(HARM)=23.233 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=11.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-14013.677 grad(E)=4.041 E(BOND)=281.537 E(ANGL)=198.507 | | E(DIHE)=893.063 E(IMPR)=37.526 E(VDW )=591.868 E(ELEC)=-16068.965 | | E(HARM)=35.192 E(CDIH)=8.242 E(NCS )=0.000 E(NOE )=9.353 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14015.445 grad(E)=4.501 E(BOND)=290.983 E(ANGL)=202.749 | | E(DIHE)=892.459 E(IMPR)=38.928 E(VDW )=586.819 E(ELEC)=-16082.473 | | E(HARM)=37.285 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=9.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-14089.642 grad(E)=4.799 E(BOND)=359.225 E(ANGL)=202.603 | | E(DIHE)=890.707 E(IMPR)=44.499 E(VDW )=563.518 E(ELEC)=-16213.075 | | E(HARM)=49.530 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=8.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14090.242 grad(E)=4.455 E(BOND)=348.572 E(ANGL)=201.474 | | E(DIHE)=890.845 E(IMPR)=43.987 E(VDW )=565.265 E(ELEC)=-16202.339 | | E(HARM)=48.404 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=8.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-14168.959 grad(E)=3.826 E(BOND)=393.525 E(ANGL)=180.822 | | E(DIHE)=888.917 E(IMPR)=48.388 E(VDW )=544.733 E(ELEC)=-16295.159 | | E(HARM)=59.499 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=8.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14169.491 grad(E)=4.083 E(BOND)=402.169 E(ANGL)=180.226 | | E(DIHE)=888.750 E(IMPR)=48.848 E(VDW )=543.077 E(ELEC)=-16303.446 | | E(HARM)=60.623 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=8.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-14237.153 grad(E)=3.874 E(BOND)=400.061 E(ANGL)=163.831 | | E(DIHE)=887.401 E(IMPR)=50.706 E(VDW )=534.270 E(ELEC)=-16355.217 | | E(HARM)=70.598 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14237.370 grad(E)=4.061 E(BOND)=402.668 E(ANGL)=163.658 | | E(DIHE)=887.325 E(IMPR)=50.861 E(VDW )=533.846 E(ELEC)=-16358.317 | | E(HARM)=71.276 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=9.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-14299.394 grad(E)=4.036 E(BOND)=361.141 E(ANGL)=164.427 | | E(DIHE)=886.603 E(IMPR)=52.841 E(VDW )=532.195 E(ELEC)=-16393.084 | | E(HARM)=82.610 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=11.037 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14299.911 grad(E)=3.722 E(BOND)=360.733 E(ANGL)=163.011 | | E(DIHE)=886.654 E(IMPR)=52.602 E(VDW )=532.181 E(ELEC)=-16390.193 | | E(HARM)=81.550 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=10.879 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-14349.329 grad(E)=3.289 E(BOND)=304.115 E(ANGL)=160.670 | | E(DIHE)=885.529 E(IMPR)=52.843 E(VDW )=531.505 E(ELEC)=-16390.176 | | E(HARM)=91.339 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=12.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14349.549 grad(E)=3.102 E(BOND)=305.129 E(ANGL)=160.250 | | E(DIHE)=885.596 E(IMPR)=52.789 E(VDW )=531.478 E(ELEC)=-16390.181 | | E(HARM)=90.665 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=12.148 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-14390.861 grad(E)=2.861 E(BOND)=281.597 E(ANGL)=154.725 | | E(DIHE)=884.531 E(IMPR)=52.463 E(VDW )=531.519 E(ELEC)=-16408.208 | | E(HARM)=97.469 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=12.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-14392.796 grad(E)=3.440 E(BOND)=282.204 E(ANGL)=154.761 | | E(DIHE)=884.252 E(IMPR)=52.468 E(VDW )=531.709 E(ELEC)=-16413.038 | | E(HARM)=99.481 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=12.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-14445.156 grad(E)=3.055 E(BOND)=282.056 E(ANGL)=151.964 | | E(DIHE)=883.458 E(IMPR)=51.997 E(VDW )=532.132 E(ELEC)=-16473.281 | | E(HARM)=109.512 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=13.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-14447.515 grad(E)=3.654 E(BOND)=289.540 E(ANGL)=153.590 | | E(DIHE)=883.268 E(IMPR)=52.019 E(VDW )=532.540 E(ELEC)=-16489.139 | | E(HARM)=112.463 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=13.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-14504.358 grad(E)=3.374 E(BOND)=312.272 E(ANGL)=154.826 | | E(DIHE)=881.625 E(IMPR)=50.376 E(VDW )=531.812 E(ELEC)=-16582.737 | | E(HARM)=127.602 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=14.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14504.456 grad(E)=3.496 E(BOND)=314.847 E(ANGL)=155.396 | | E(DIHE)=881.558 E(IMPR)=50.339 E(VDW )=531.841 E(ELEC)=-16586.786 | | E(HARM)=128.324 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=14.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-14552.037 grad(E)=3.519 E(BOND)=351.615 E(ANGL)=161.594 | | E(DIHE)=879.340 E(IMPR)=49.699 E(VDW )=533.608 E(ELEC)=-16690.984 | | E(HARM)=144.233 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=14.945 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14552.324 grad(E)=3.289 E(BOND)=346.262 E(ANGL)=160.492 | | E(DIHE)=879.494 E(IMPR)=49.707 E(VDW )=533.397 E(ELEC)=-16683.479 | | E(HARM)=142.998 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=14.918 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-14591.205 grad(E)=3.133 E(BOND)=368.808 E(ANGL)=166.525 | | E(DIHE)=878.071 E(IMPR)=48.963 E(VDW )=540.174 E(ELEC)=-16767.326 | | E(HARM)=155.996 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=14.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14591.302 grad(E)=3.003 E(BOND)=366.221 E(ANGL)=165.963 | | E(DIHE)=878.137 E(IMPR)=48.980 E(VDW )=539.815 E(ELEC)=-16763.318 | | E(HARM)=155.334 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=14.543 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-14630.513 grad(E)=2.802 E(BOND)=361.435 E(ANGL)=163.444 | | E(DIHE)=876.511 E(IMPR)=48.751 E(VDW )=543.843 E(ELEC)=-16806.252 | | E(HARM)=165.285 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=13.998 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-14633.414 grad(E)=3.485 E(BOND)=367.488 E(ANGL)=164.721 | | E(DIHE)=875.958 E(IMPR)=48.789 E(VDW )=545.509 E(ELEC)=-16821.486 | | E(HARM)=169.096 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=13.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-14682.542 grad(E)=2.939 E(BOND)=350.258 E(ANGL)=169.988 | | E(DIHE)=873.768 E(IMPR)=48.926 E(VDW )=547.821 E(ELEC)=-16873.193 | | E(HARM)=184.186 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=13.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-14683.896 grad(E)=3.354 E(BOND)=352.377 E(ANGL)=172.983 | | E(DIHE)=873.370 E(IMPR)=49.061 E(VDW )=548.500 E(ELEC)=-16883.352 | | E(HARM)=187.424 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=13.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14725.281 grad(E)=3.241 E(BOND)=331.698 E(ANGL)=187.770 | | E(DIHE)=871.512 E(IMPR)=49.350 E(VDW )=553.649 E(ELEC)=-16938.877 | | E(HARM)=205.414 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=13.037 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-14725.645 grad(E)=3.002 E(BOND)=330.636 E(ANGL)=185.765 | | E(DIHE)=871.665 E(IMPR)=49.285 E(VDW )=553.118 E(ELEC)=-16934.114 | | E(HARM)=203.758 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=13.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-14753.895 grad(E)=3.770 E(BOND)=319.987 E(ANGL)=191.688 | | E(DIHE)=869.301 E(IMPR)=50.569 E(VDW )=551.121 E(ELEC)=-16969.502 | | E(HARM)=219.152 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=12.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-14756.531 grad(E)=2.838 E(BOND)=315.185 E(ANGL)=189.010 | | E(DIHE)=869.829 E(IMPR)=50.228 E(VDW )=551.437 E(ELEC)=-16961.478 | | E(HARM)=215.515 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=12.631 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16023 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14972.046 grad(E)=2.907 E(BOND)=315.185 E(ANGL)=189.010 | | E(DIHE)=869.829 E(IMPR)=50.228 E(VDW )=551.437 E(ELEC)=-16961.478 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=12.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14980.761 grad(E)=2.229 E(BOND)=311.310 E(ANGL)=187.378 | | E(DIHE)=869.757 E(IMPR)=50.294 E(VDW )=551.122 E(ELEC)=-16964.244 | | E(HARM)=0.005 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=12.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-14991.500 grad(E)=2.135 E(BOND)=312.397 E(ANGL)=184.619 | | E(DIHE)=869.552 E(IMPR)=50.497 E(VDW )=550.253 E(ELEC)=-16972.240 | | E(HARM)=0.082 E(CDIH)=1.019 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15009.178 grad(E)=1.675 E(BOND)=313.942 E(ANGL)=180.200 | | E(DIHE)=869.003 E(IMPR)=51.267 E(VDW )=547.127 E(ELEC)=-16984.174 | | E(HARM)=0.202 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=12.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-15024.503 grad(E)=2.590 E(BOND)=332.012 E(ANGL)=176.529 | | E(DIHE)=867.871 E(IMPR)=53.153 E(VDW )=540.983 E(ELEC)=-17010.040 | | E(HARM)=0.844 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=11.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-15051.552 grad(E)=2.756 E(BOND)=343.550 E(ANGL)=182.129 | | E(DIHE)=866.350 E(IMPR)=56.377 E(VDW )=529.930 E(ELEC)=-17049.579 | | E(HARM)=2.876 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=11.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-15052.609 grad(E)=2.292 E(BOND)=338.633 E(ANGL)=179.624 | | E(DIHE)=866.583 E(IMPR)=55.787 E(VDW )=531.553 E(ELEC)=-17043.183 | | E(HARM)=2.442 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=11.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-15075.909 grad(E)=2.095 E(BOND)=339.913 E(ANGL)=188.676 | | E(DIHE)=865.845 E(IMPR)=58.242 E(VDW )=524.493 E(ELEC)=-17073.207 | | E(HARM)=4.333 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=10.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15075.969 grad(E)=2.202 E(BOND)=340.805 E(ANGL)=189.416 | | E(DIHE)=865.807 E(IMPR)=58.386 E(VDW )=524.143 E(ELEC)=-17074.813 | | E(HARM)=4.457 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=10.945 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-15100.832 grad(E)=2.071 E(BOND)=334.334 E(ANGL)=195.683 | | E(DIHE)=864.973 E(IMPR)=60.914 E(VDW )=519.014 E(ELEC)=-17096.977 | | E(HARM)=7.073 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=10.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15101.481 grad(E)=2.415 E(BOND)=335.942 E(ANGL)=197.546 | | E(DIHE)=864.818 E(IMPR)=61.443 E(VDW )=518.160 E(ELEC)=-17101.176 | | E(HARM)=7.674 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=10.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15131.064 grad(E)=2.130 E(BOND)=318.405 E(ANGL)=203.876 | | E(DIHE)=863.618 E(IMPR)=64.881 E(VDW )=516.700 E(ELEC)=-17123.649 | | E(HARM)=12.119 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=10.871 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15131.884 grad(E)=2.502 E(BOND)=318.309 E(ANGL)=206.128 | | E(DIHE)=863.386 E(IMPR)=65.622 E(VDW )=516.572 E(ELEC)=-17128.071 | | E(HARM)=13.163 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=10.870 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-15161.074 grad(E)=2.534 E(BOND)=310.449 E(ANGL)=220.151 | | E(DIHE)=861.487 E(IMPR)=69.730 E(VDW )=518.880 E(ELEC)=-17175.523 | | E(HARM)=20.887 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=10.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15161.129 grad(E)=2.424 E(BOND)=309.913 E(ANGL)=219.288 | | E(DIHE)=861.565 E(IMPR)=69.546 E(VDW )=518.748 E(ELEC)=-17173.539 | | E(HARM)=20.516 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=10.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-15190.164 grad(E)=2.140 E(BOND)=313.495 E(ANGL)=230.041 | | E(DIHE)=859.604 E(IMPR)=72.286 E(VDW )=521.014 E(ELEC)=-17228.693 | | E(HARM)=29.243 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=10.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15190.275 grad(E)=2.277 E(BOND)=314.970 E(ANGL)=231.117 | | E(DIHE)=859.477 E(IMPR)=72.482 E(VDW )=521.212 E(ELEC)=-17232.356 | | E(HARM)=29.895 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=10.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-15216.656 grad(E)=2.717 E(BOND)=335.474 E(ANGL)=236.441 | | E(DIHE)=857.899 E(IMPR)=74.090 E(VDW )=523.996 E(ELEC)=-17297.685 | | E(HARM)=39.705 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=10.959 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15216.671 grad(E)=2.782 E(BOND)=336.468 E(ANGL)=236.660 | | E(DIHE)=857.861 E(IMPR)=74.133 E(VDW )=524.076 E(ELEC)=-17299.289 | | E(HARM)=39.969 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=10.964 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-15252.917 grad(E)=2.228 E(BOND)=357.176 E(ANGL)=240.510 | | E(DIHE)=856.352 E(IMPR)=74.831 E(VDW )=527.625 E(ELEC)=-17374.681 | | E(HARM)=51.677 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=11.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15258.546 grad(E)=3.126 E(BOND)=380.456 E(ANGL)=245.414 | | E(DIHE)=855.493 E(IMPR)=75.385 E(VDW )=530.151 E(ELEC)=-17419.268 | | E(HARM)=59.512 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=11.128 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-15308.294 grad(E)=2.692 E(BOND)=388.845 E(ANGL)=252.369 | | E(DIHE)=853.073 E(IMPR)=75.886 E(VDW )=539.890 E(ELEC)=-17515.959 | | E(HARM)=83.214 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=11.081 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-15310.024 grad(E)=3.201 E(BOND)=397.304 E(ANGL)=255.565 | | E(DIHE)=852.544 E(IMPR)=76.098 E(VDW )=542.432 E(ELEC)=-17538.060 | | E(HARM)=89.274 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=11.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-15352.064 grad(E)=3.767 E(BOND)=380.367 E(ANGL)=261.241 | | E(DIHE)=850.564 E(IMPR)=76.254 E(VDW )=562.438 E(ELEC)=-17621.791 | | E(HARM)=123.474 E(CDIH)=4.185 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-15353.446 grad(E)=3.168 E(BOND)=376.983 E(ANGL)=259.341 | | E(DIHE)=850.854 E(IMPR)=76.168 E(VDW )=559.172 E(ELEC)=-17608.909 | | E(HARM)=117.824 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=11.164 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-15399.673 grad(E)=2.677 E(BOND)=345.986 E(ANGL)=262.438 | | E(DIHE)=849.263 E(IMPR)=75.890 E(VDW )=575.598 E(ELEC)=-17671.431 | | E(HARM)=148.908 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=11.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-15400.022 grad(E)=2.914 E(BOND)=345.847 E(ANGL)=263.382 | | E(DIHE)=849.117 E(IMPR)=75.905 E(VDW )=577.302 E(ELEC)=-17677.480 | | E(HARM)=152.123 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=11.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-15433.079 grad(E)=3.022 E(BOND)=327.171 E(ANGL)=264.031 | | E(DIHE)=847.156 E(IMPR)=75.414 E(VDW )=588.999 E(ELEC)=-17732.487 | | E(HARM)=182.553 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=12.180 | | 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= -0.0001 ----------------------- | Etotal =-15433.911 grad(E)=2.584 E(BOND)=325.782 E(ANGL)=263.056 | | E(DIHE)=847.415 E(IMPR)=75.441 E(VDW )=587.264 E(ELEC)=-17724.955 | | E(HARM)=178.189 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=12.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-15462.253 grad(E)=2.032 E(BOND)=323.341 E(ANGL)=257.993 | | E(DIHE)=846.452 E(IMPR)=74.283 E(VDW )=594.230 E(ELEC)=-17771.706 | | E(HARM)=198.352 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=12.518 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15462.387 grad(E)=2.174 E(BOND)=324.605 E(ANGL)=257.950 | | E(DIHE)=846.383 E(IMPR)=74.212 E(VDW )=594.796 E(ELEC)=-17775.178 | | E(HARM)=199.916 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=12.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-15483.848 grad(E)=2.147 E(BOND)=337.482 E(ANGL)=254.433 | | E(DIHE)=845.247 E(IMPR)=73.271 E(VDW )=601.271 E(ELEC)=-17825.792 | | E(HARM)=214.773 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=13.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15483.942 grad(E)=2.292 E(BOND)=339.460 E(ANGL)=254.424 | | E(DIHE)=845.168 E(IMPR)=73.216 E(VDW )=601.763 E(ELEC)=-17829.388 | | E(HARM)=215.869 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=13.453 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-15507.655 grad(E)=1.927 E(BOND)=349.377 E(ANGL)=247.844 | | E(DIHE)=843.650 E(IMPR)=72.286 E(VDW )=611.670 E(ELEC)=-17880.322 | | E(HARM)=231.154 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=14.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-15507.874 grad(E)=2.112 E(BOND)=352.059 E(ANGL)=247.601 | | E(DIHE)=843.494 E(IMPR)=72.216 E(VDW )=612.795 E(ELEC)=-17885.759 | | E(HARM)=232.862 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=14.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-15525.396 grad(E)=2.082 E(BOND)=360.007 E(ANGL)=241.718 | | E(DIHE)=842.259 E(IMPR)=71.724 E(VDW )=621.900 E(ELEC)=-17926.508 | | E(HARM)=246.124 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=15.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-15525.738 grad(E)=1.820 E(BOND)=357.241 E(ANGL)=242.019 | | E(DIHE)=842.405 E(IMPR)=71.755 E(VDW )=620.734 E(ELEC)=-17921.548 | | E(HARM)=244.444 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=15.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-15540.981 grad(E)=1.731 E(BOND)=358.414 E(ANGL)=242.620 | | E(DIHE)=841.581 E(IMPR)=71.586 E(VDW )=622.136 E(ELEC)=-17945.900 | | E(HARM)=251.280 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=15.667 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-15541.334 grad(E)=2.008 E(BOND)=360.356 E(ANGL)=243.110 | | E(DIHE)=841.439 E(IMPR)=71.584 E(VDW )=622.437 E(ELEC)=-17950.221 | | E(HARM)=252.550 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=15.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-15558.968 grad(E)=1.602 E(BOND)=354.044 E(ANGL)=245.342 | | E(DIHE)=840.083 E(IMPR)=71.586 E(VDW )=621.569 E(ELEC)=-17968.492 | | E(HARM)=259.524 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=15.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5341 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5341 atoms have been selected out of 5341 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2106 atoms have been selected out of 5341 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.09808 18.31261 -6.58034 velocity [A/ps] : 0.00903 -0.01717 -0.00261 ang. mom. [amu A/ps] : -44935.53105 -58401.99630 -20549.88366 kin. ener. [Kcal/mol] : 0.12225 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.09808 18.31261 -6.58034 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)=-14239.286 E(kin)=1579.206 temperature=99.194 | | Etotal =-15818.492 grad(E)=1.711 E(BOND)=354.044 E(ANGL)=245.342 | | E(DIHE)=840.083 E(IMPR)=71.586 E(VDW )=621.569 E(ELEC)=-17968.492 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=15.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12784.603 E(kin)=1434.524 temperature=90.106 | | Etotal =-14219.127 grad(E)=16.349 E(BOND)=867.235 E(ANGL)=574.317 | | E(DIHE)=837.703 E(IMPR)=89.738 E(VDW )=584.081 E(ELEC)=-17738.836 | | E(HARM)=543.444 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=19.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13317.590 E(kin)=1358.711 temperature=85.344 | | Etotal =-14676.301 grad(E)=13.742 E(BOND)=669.572 E(ANGL)=496.703 | | E(DIHE)=838.684 E(IMPR)=83.996 E(VDW )=649.237 E(ELEC)=-17838.064 | | E(HARM)=402.074 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=17.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=461.609 E(kin)=165.582 temperature=10.401 | | Etotal =370.515 grad(E)=2.357 E(BOND)=91.050 E(ANGL)=78.578 | | E(DIHE)=1.778 E(IMPR)=5.946 E(VDW )=34.391 E(ELEC)=87.663 | | E(HARM)=186.512 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=1.080 | | 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 523961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13016.073 E(kin)=1607.198 temperature=100.952 | | Etotal =-14623.271 grad(E)=15.653 E(BOND)=645.221 E(ANGL)=585.896 | | E(DIHE)=833.865 E(IMPR)=91.970 E(VDW )=699.555 E(ELEC)=-17969.252 | | E(HARM)=464.994 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=21.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12865.924 E(kin)=1636.664 temperature=102.803 | | Etotal =-14502.588 grad(E)=14.929 E(BOND)=706.257 E(ANGL)=552.318 | | E(DIHE)=834.426 E(IMPR)=96.486 E(VDW )=612.427 E(ELEC)=-17854.427 | | E(HARM)=525.606 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=20.299 | | 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)=73.552 E(kin)=109.825 temperature=6.898 | | Etotal =135.251 grad(E)=1.520 E(BOND)=73.016 E(ANGL)=55.736 | | E(DIHE)=3.321 E(IMPR)=4.248 E(VDW )=37.959 E(ELEC)=92.267 | | E(HARM)=30.833 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=1.880 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13091.757 E(kin)=1497.688 temperature=94.074 | | Etotal =-14589.445 grad(E)=14.336 E(BOND)=687.914 E(ANGL)=524.511 | | E(DIHE)=836.555 E(IMPR)=90.241 E(VDW )=630.832 E(ELEC)=-17846.246 | | E(HARM)=463.840 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=18.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=400.308 E(kin)=197.620 temperature=12.413 | | Etotal =292.115 grad(E)=2.070 E(BOND)=84.541 E(ANGL)=73.578 | | E(DIHE)=3.410 E(IMPR)=8.106 E(VDW )=40.627 E(ELEC)=90.365 | | E(HARM)=147.254 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=2.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12993.046 E(kin)=1655.714 temperature=104.000 | | Etotal =-14648.761 grad(E)=13.702 E(BOND)=635.927 E(ANGL)=501.005 | | E(DIHE)=840.378 E(IMPR)=89.109 E(VDW )=603.212 E(ELEC)=-17828.481 | | E(HARM)=485.990 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=17.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13018.687 E(kin)=1589.621 temperature=99.848 | | Etotal =-14608.309 grad(E)=14.500 E(BOND)=686.825 E(ANGL)=545.672 | | E(DIHE)=835.122 E(IMPR)=91.049 E(VDW )=659.438 E(ELEC)=-17916.886 | | E(HARM)=466.492 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=19.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.002 E(kin)=89.391 temperature=5.615 | | Etotal =86.642 grad(E)=1.211 E(BOND)=67.890 E(ANGL)=38.275 | | E(DIHE)=3.396 E(IMPR)=2.349 E(VDW )=36.249 E(ELEC)=51.955 | | E(HARM)=6.964 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=1.484 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13067.401 E(kin)=1528.332 temperature=95.998 | | Etotal =-14595.733 grad(E)=14.390 E(BOND)=687.551 E(ANGL)=531.564 | | E(DIHE)=836.077 E(IMPR)=90.510 E(VDW )=640.367 E(ELEC)=-17869.792 | | E(HARM)=464.724 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=19.167 | | 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 150 steps ----------------------- | E(kin)+E(total)=328.790 E(kin)=174.865 temperature=10.984 | | Etotal =243.862 grad(E)=1.830 E(BOND)=79.381 E(ANGL)=64.784 | | E(DIHE)=3.472 E(IMPR)=6.766 E(VDW )=41.475 E(ELEC)=86.328 | | E(HARM)=120.306 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=1.872 | | 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 523538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13064.294 E(kin)=1529.555 temperature=96.075 | | Etotal =-14593.849 grad(E)=15.033 E(BOND)=724.897 E(ANGL)=525.057 | | E(DIHE)=836.848 E(IMPR)=82.413 E(VDW )=669.627 E(ELEC)=-17914.418 | | E(HARM)=462.550 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=14.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13028.095 E(kin)=1602.734 temperature=100.672 | | Etotal =-14630.829 grad(E)=14.536 E(BOND)=680.971 E(ANGL)=526.044 | | E(DIHE)=839.717 E(IMPR)=87.970 E(VDW )=629.449 E(ELEC)=-17885.017 | | E(HARM)=469.446 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=16.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.190 E(kin)=62.015 temperature=3.895 | | Etotal =60.079 grad(E)=0.656 E(BOND)=48.243 E(ANGL)=25.343 | | E(DIHE)=1.690 E(IMPR)=3.402 E(VDW )=22.741 E(ELEC)=26.898 | | E(HARM)=7.547 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=1.138 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13057.574 E(kin)=1546.933 temperature=97.167 | | Etotal =-14604.507 grad(E)=14.427 E(BOND)=685.906 E(ANGL)=530.184 | | E(DIHE)=836.987 E(IMPR)=89.875 E(VDW )=637.638 E(ELEC)=-17873.599 | | E(HARM)=465.904 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=18.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=285.394 E(kin)=157.901 temperature=9.918 | | Etotal =213.857 grad(E)=1.620 E(BOND)=72.911 E(ANGL)=57.568 | | E(DIHE)=3.498 E(IMPR)=6.200 E(VDW )=37.971 E(ELEC)=76.248 | | E(HARM)=104.277 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=2.079 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.09677 18.31404 -6.57913 velocity [A/ps] : -0.02493 -0.01702 0.00292 ang. mom. [amu A/ps] : 45459.22703 -63879.43289 23281.35935 kin. ener. [Kcal/mol] : 0.29352 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: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2106 atoms have been selected out of 5341 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.09677 18.31404 -6.57913 velocity [A/ps] : 0.05686 -0.01282 0.00451 ang. mom. [amu A/ps] : 4387.43578 -56138.39035 -91761.86123 kin. ener. [Kcal/mol] : 1.09075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.09677 18.31404 -6.57913 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)=-11843.954 E(kin)=3212.445 temperature=201.782 | | Etotal =-15056.400 grad(E)=14.753 E(BOND)=724.897 E(ANGL)=525.057 | | E(DIHE)=836.848 E(IMPR)=82.413 E(VDW )=669.627 E(ELEC)=-17914.418 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=14.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9759.011 E(kin)=3022.388 temperature=189.844 | | Etotal =-12781.399 grad(E)=23.910 E(BOND)=1379.936 E(ANGL)=953.453 | | E(DIHE)=842.544 E(IMPR)=109.304 E(VDW )=567.719 E(ELEC)=-17604.188 | | E(HARM)=938.422 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=20.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10565.548 E(kin)=2843.754 temperature=178.623 | | Etotal =-13409.302 grad(E)=21.702 E(BOND)=1153.768 E(ANGL)=854.853 | | E(DIHE)=837.422 E(IMPR)=95.126 E(VDW )=698.874 E(ELEC)=-17814.521 | | E(HARM)=735.480 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=23.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=673.563 E(kin)=201.057 temperature=12.629 | | Etotal =554.779 grad(E)=1.809 E(BOND)=111.584 E(ANGL)=101.253 | | E(DIHE)=1.519 E(IMPR)=6.646 E(VDW )=83.285 E(ELEC)=132.429 | | E(HARM)=322.312 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9878.993 E(kin)=3165.953 temperature=198.862 | | Etotal =-13044.946 grad(E)=24.110 E(BOND)=1216.411 E(ANGL)=986.809 | | E(DIHE)=840.080 E(IMPR)=96.775 E(VDW )=766.310 E(ELEC)=-17812.387 | | E(HARM)=827.660 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=26.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9799.144 E(kin)=3209.117 temperature=201.573 | | Etotal =-13008.261 grad(E)=23.190 E(BOND)=1246.705 E(ANGL)=931.486 | | E(DIHE)=835.040 E(IMPR)=103.146 E(VDW )=648.273 E(ELEC)=-17678.851 | | E(HARM)=874.121 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=24.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.467 E(kin)=95.395 temperature=5.992 | | Etotal =103.443 grad(E)=0.919 E(BOND)=64.077 E(ANGL)=58.239 | | E(DIHE)=3.935 E(IMPR)=3.241 E(VDW )=53.477 E(ELEC)=87.503 | | E(HARM)=22.663 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=1.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10182.346 E(kin)=3026.435 temperature=190.098 | | Etotal =-13208.781 grad(E)=22.446 E(BOND)=1200.237 E(ANGL)=893.170 | | E(DIHE)=836.231 E(IMPR)=99.136 E(VDW )=673.574 E(ELEC)=-17746.686 | | E(HARM)=804.801 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=23.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=612.037 E(kin)=241.111 temperature=15.145 | | Etotal =446.597 grad(E)=1.616 E(BOND)=102.165 E(ANGL)=91.050 | | E(DIHE)=3.212 E(IMPR)=6.589 E(VDW )=74.419 E(ELEC)=131.144 | | E(HARM)=238.757 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=2.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9872.744 E(kin)=3221.396 temperature=202.344 | | Etotal =-13094.140 grad(E)=22.940 E(BOND)=1230.471 E(ANGL)=896.581 | | E(DIHE)=842.054 E(IMPR)=106.815 E(VDW )=624.525 E(ELEC)=-17677.447 | | E(HARM)=849.711 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=24.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9881.944 E(kin)=3183.712 temperature=199.977 | | Etotal =-13065.656 grad(E)=23.002 E(BOND)=1235.800 E(ANGL)=930.908 | | E(DIHE)=837.444 E(IMPR)=100.473 E(VDW )=703.509 E(ELEC)=-17750.299 | | E(HARM)=844.383 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=24.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.944 E(kin)=87.076 temperature=5.469 | | Etotal =86.122 grad(E)=0.921 E(BOND)=65.962 E(ANGL)=46.735 | | E(DIHE)=4.966 E(IMPR)=3.553 E(VDW )=54.298 E(ELEC)=56.141 | | E(HARM)=15.651 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=2.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10082.212 E(kin)=3078.861 temperature=193.391 | | Etotal =-13161.073 grad(E)=22.631 E(BOND)=1212.091 E(ANGL)=905.749 | | E(DIHE)=836.635 E(IMPR)=99.581 E(VDW )=683.552 E(ELEC)=-17747.890 | | E(HARM)=817.995 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=24.095 | | 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 150 steps ----------------------- | E(kin)+E(total)=519.485 E(kin)=216.289 temperature=13.586 | | Etotal =374.153 grad(E)=1.447 E(BOND)=93.220 E(ANGL)=81.063 | | E(DIHE)=3.927 E(IMPR)=5.792 E(VDW )=69.814 E(ELEC)=111.890 | | E(HARM)=196.043 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9937.153 E(kin)=3271.524 temperature=205.493 | | Etotal =-13208.677 grad(E)=22.350 E(BOND)=1227.482 E(ANGL)=870.964 | | E(DIHE)=852.184 E(IMPR)=97.439 E(VDW )=705.988 E(ELEC)=-17779.248 | | E(HARM)=780.592 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=30.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9913.106 E(kin)=3196.198 temperature=200.761 | | Etotal =-13109.305 grad(E)=22.951 E(BOND)=1232.058 E(ANGL)=916.995 | | E(DIHE)=846.775 E(IMPR)=102.882 E(VDW )=678.521 E(ELEC)=-17761.356 | | E(HARM)=841.727 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=25.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.295 E(kin)=66.049 temperature=4.149 | | Etotal =63.743 grad(E)=0.567 E(BOND)=50.502 E(ANGL)=34.436 | | E(DIHE)=3.978 E(IMPR)=3.528 E(VDW )=35.846 E(ELEC)=31.833 | | E(HARM)=20.369 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=3.806 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10039.936 E(kin)=3108.195 temperature=195.234 | | Etotal =-13148.131 grad(E)=22.711 E(BOND)=1217.083 E(ANGL)=908.560 | | E(DIHE)=839.170 E(IMPR)=100.407 E(VDW )=682.294 E(ELEC)=-17751.257 | | E(HARM)=823.928 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=24.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=455.871 E(kin)=196.870 temperature=12.366 | | Etotal =326.360 grad(E)=1.292 E(BOND)=85.028 E(ANGL)=72.447 | | E(DIHE)=5.899 E(IMPR)=5.506 E(VDW )=63.099 E(ELEC)=98.371 | | E(HARM)=170.394 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=3.149 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10007 18.31478 -6.57984 velocity [A/ps] : -0.01272 -0.01819 -0.02508 ang. mom. [amu A/ps] : 1906.61708 15186.04609 18005.37435 kin. ener. [Kcal/mol] : 0.35802 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: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2106 atoms have been selected out of 5341 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10007 18.31478 -6.57984 velocity [A/ps] : -0.00735 -0.02194 0.03118 ang. mom. [amu A/ps] : -1086.00360 -48808.48270 156934.72012 kin. ener. [Kcal/mol] : 0.48111 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10007 18.31478 -6.57984 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)=-9101.274 E(kin)=4887.995 temperature=307.027 | | Etotal =-13989.269 grad(E)=21.964 E(BOND)=1227.482 E(ANGL)=870.964 | | E(DIHE)=852.184 E(IMPR)=97.439 E(VDW )=705.988 E(ELEC)=-17779.248 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=30.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6537.145 E(kin)=4556.089 temperature=286.180 | | Etotal =-11093.235 grad(E)=29.998 E(BOND)=1926.515 E(ANGL)=1376.977 | | E(DIHE)=842.684 E(IMPR)=124.715 E(VDW )=531.540 E(ELEC)=-17284.176 | | E(HARM)=1352.174 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=26.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7607.866 E(kin)=4354.256 temperature=273.502 | | Etotal =-11962.122 grad(E)=27.828 E(BOND)=1657.958 E(ANGL)=1246.612 | | E(DIHE)=845.545 E(IMPR)=113.055 E(VDW )=671.369 E(ELEC)=-17589.544 | | E(HARM)=1055.253 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=28.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=849.999 E(kin)=226.519 temperature=14.228 | | Etotal =745.240 grad(E)=1.780 E(BOND)=143.113 E(ANGL)=126.995 | | E(DIHE)=3.493 E(IMPR)=10.361 E(VDW )=95.815 E(ELEC)=177.297 | | E(HARM)=449.737 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=3.928 | | 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 524686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6628.048 E(kin)=4707.276 temperature=295.676 | | Etotal =-11335.324 grad(E)=30.551 E(BOND)=1827.145 E(ANGL)=1453.010 | | E(DIHE)=846.826 E(IMPR)=115.495 E(VDW )=827.146 E(ELEC)=-17648.145 | | E(HARM)=1206.036 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=27.566 | | 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)=-6541.487 E(kin)=4796.935 temperature=301.308 | | Etotal =-11338.422 grad(E)=29.513 E(BOND)=1808.465 E(ANGL)=1375.641 | | E(DIHE)=843.389 E(IMPR)=123.565 E(VDW )=661.082 E(ELEC)=-17408.879 | | E(HARM)=1217.208 E(CDIH)=11.154 E(NCS )=0.000 E(NOE )=29.953 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.896 E(kin)=116.851 temperature=7.340 | | Etotal =128.911 grad(E)=1.037 E(BOND)=71.256 E(ANGL)=72.782 | | E(DIHE)=3.724 E(IMPR)=2.732 E(VDW )=96.537 E(ELEC)=119.284 | | E(HARM)=39.297 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=1.871 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7074.677 E(kin)=4575.595 temperature=287.405 | | Etotal =-11650.272 grad(E)=28.670 E(BOND)=1733.212 E(ANGL)=1311.127 | | E(DIHE)=844.467 E(IMPR)=118.310 E(VDW )=666.225 E(ELEC)=-17499.211 | | E(HARM)=1136.231 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=29.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=804.261 E(kin)=285.436 temperature=17.929 | | Etotal =619.073 grad(E)=1.683 E(BOND)=135.803 E(ANGL)=121.961 | | E(DIHE)=3.767 E(IMPR)=9.221 E(VDW )=96.314 E(ELEC)=176.044 | | E(HARM)=329.334 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=3.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6574.364 E(kin)=4748.592 temperature=298.271 | | Etotal =-11322.956 grad(E)=29.297 E(BOND)=1815.717 E(ANGL)=1350.358 | | E(DIHE)=858.019 E(IMPR)=115.798 E(VDW )=635.130 E(ELEC)=-17352.974 | | E(HARM)=1226.712 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=24.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6626.540 E(kin)=4766.195 temperature=299.377 | | Etotal =-11392.735 grad(E)=29.334 E(BOND)=1799.156 E(ANGL)=1329.360 | | E(DIHE)=851.021 E(IMPR)=110.782 E(VDW )=717.806 E(ELEC)=-17439.081 | | E(HARM)=1198.327 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=29.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.409 E(kin)=89.344 temperature=5.612 | | Etotal =95.171 grad(E)=0.767 E(BOND)=59.202 E(ANGL)=61.712 | | E(DIHE)=3.913 E(IMPR)=4.638 E(VDW )=67.573 E(ELEC)=104.100 | | E(HARM)=12.135 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=3.981 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6925.298 E(kin)=4639.129 temperature=291.396 | | Etotal =-11564.426 grad(E)=28.891 E(BOND)=1755.193 E(ANGL)=1317.204 | | E(DIHE)=846.652 E(IMPR)=115.801 E(VDW )=683.419 E(ELEC)=-17479.168 | | E(HARM)=1156.930 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=29.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=690.029 E(kin)=255.048 temperature=16.020 | | Etotal =522.742 grad(E)=1.477 E(BOND)=120.123 E(ANGL)=106.112 | | E(DIHE)=4.910 E(IMPR)=8.743 E(VDW )=91.091 E(ELEC)=158.356 | | E(HARM)=270.580 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6781.347 E(kin)=4944.048 temperature=310.548 | | Etotal =-11725.394 grad(E)=28.249 E(BOND)=1726.328 E(ANGL)=1217.623 | | E(DIHE)=859.685 E(IMPR)=116.392 E(VDW )=718.418 E(ELEC)=-17503.781 | | E(HARM)=1100.355 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=27.003 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6631.894 E(kin)=4815.237 temperature=302.457 | | Etotal =-11447.131 grad(E)=29.364 E(BOND)=1798.977 E(ANGL)=1325.906 | | E(DIHE)=858.912 E(IMPR)=117.655 E(VDW )=658.012 E(ELEC)=-17438.631 | | E(HARM)=1192.181 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=30.065 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.990 E(kin)=75.028 temperature=4.713 | | Etotal =120.596 grad(E)=0.580 E(BOND)=56.842 E(ANGL)=48.335 | | E(DIHE)=1.980 E(IMPR)=4.582 E(VDW )=27.166 E(ELEC)=54.569 | | E(HARM)=62.640 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6851.947 E(kin)=4683.156 temperature=294.161 | | Etotal =-11535.102 grad(E)=29.010 E(BOND)=1766.139 E(ANGL)=1319.380 | | E(DIHE)=849.717 E(IMPR)=116.264 E(VDW )=677.067 E(ELEC)=-17469.034 | | E(HARM)=1165.743 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=29.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=612.150 E(kin)=236.663 temperature=14.865 | | Etotal =459.521 grad(E)=1.328 E(BOND)=109.496 E(ANGL)=95.095 | | E(DIHE)=6.874 E(IMPR)=7.952 E(VDW )=80.800 E(ELEC)=140.926 | | E(HARM)=236.905 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=3.247 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.09617 18.31327 -6.57779 velocity [A/ps] : -0.04582 0.02072 0.00898 ang. mom. [amu A/ps] : 2744.91444 -1384.54095 -38460.97192 kin. ener. [Kcal/mol] : 0.83294 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: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2106 atoms have been selected out of 5341 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.09617 18.31327 -6.57779 velocity [A/ps] : 0.00676 0.02846 -0.01687 ang. mom. [amu A/ps] :-143220.74957 142840.55330 132301.52661 kin. ener. [Kcal/mol] : 0.36387 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.09617 18.31327 -6.57779 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)=-6513.477 E(kin)=6312.273 temperature=396.490 | | Etotal =-12825.750 grad(E)=27.776 E(BOND)=1726.328 E(ANGL)=1217.623 | | E(DIHE)=859.685 E(IMPR)=116.392 E(VDW )=718.418 E(ELEC)=-17503.781 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=27.003 | | 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 524421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3259.264 E(kin)=6168.035 temperature=387.430 | | Etotal =-9427.299 grad(E)=35.164 E(BOND)=2585.088 E(ANGL)=1735.034 | | E(DIHE)=848.238 E(IMPR)=146.922 E(VDW )=531.840 E(ELEC)=-17025.542 | | E(HARM)=1706.606 E(CDIH)=12.338 E(NCS )=0.000 E(NOE )=32.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4620.936 E(kin)=5834.950 temperature=366.508 | | Etotal =-10455.886 grad(E)=32.876 E(BOND)=2204.866 E(ANGL)=1559.060 | | E(DIHE)=854.662 E(IMPR)=126.860 E(VDW )=637.206 E(ELEC)=-17198.148 | | E(HARM)=1313.116 E(CDIH)=13.296 E(NCS )=0.000 E(NOE )=33.196 | | 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)=1073.826 E(kin)=258.018 temperature=16.207 | | Etotal =936.155 grad(E)=1.659 E(BOND)=171.220 E(ANGL)=131.551 | | E(DIHE)=3.364 E(IMPR)=11.458 E(VDW )=94.643 E(ELEC)=194.354 | | E(HARM)=576.484 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3441.274 E(kin)=6340.289 temperature=398.250 | | Etotal =-9781.562 grad(E)=34.711 E(BOND)=2393.703 E(ANGL)=1746.700 | | E(DIHE)=853.345 E(IMPR)=128.429 E(VDW )=750.775 E(ELEC)=-17261.309 | | E(HARM)=1561.472 E(CDIH)=10.483 E(NCS )=0.000 E(NOE )=34.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3328.971 E(kin)=6402.405 temperature=402.152 | | Etotal =-9731.376 grad(E)=34.607 E(BOND)=2416.635 E(ANGL)=1692.150 | | E(DIHE)=854.926 E(IMPR)=134.906 E(VDW )=653.311 E(ELEC)=-17100.581 | | E(HARM)=1567.188 E(CDIH)=14.529 E(NCS )=0.000 E(NOE )=35.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.955 E(kin)=88.747 temperature=5.574 | | Etotal =109.607 grad(E)=0.575 E(BOND)=77.561 E(ANGL)=51.558 | | E(DIHE)=5.561 E(IMPR)=6.201 E(VDW )=68.041 E(ELEC)=90.043 | | E(HARM)=33.447 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=3.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3974.953 E(kin)=6118.678 temperature=384.330 | | Etotal =-10093.631 grad(E)=33.742 E(BOND)=2310.751 E(ANGL)=1625.605 | | E(DIHE)=854.794 E(IMPR)=130.883 E(VDW )=645.258 E(ELEC)=-17149.365 | | E(HARM)=1440.152 E(CDIH)=13.913 E(NCS )=0.000 E(NOE )=34.378 | | 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 100 steps ----------------------- | E(kin)+E(total)=998.075 E(kin)=343.112 temperature=21.552 | | Etotal =758.570 grad(E)=1.514 E(BOND)=169.934 E(ANGL)=120.042 | | E(DIHE)=4.598 E(IMPR)=10.052 E(VDW )=82.815 E(ELEC)=159.124 | | E(HARM)=427.627 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=3.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3394.467 E(kin)=6362.585 temperature=399.650 | | Etotal =-9757.052 grad(E)=34.130 E(BOND)=2303.721 E(ANGL)=1693.378 | | E(DIHE)=855.427 E(IMPR)=139.087 E(VDW )=654.955 E(ELEC)=-16942.822 | | E(HARM)=1479.163 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=49.312 | | 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)=-3462.432 E(kin)=6359.686 temperature=399.468 | | Etotal =-9822.117 grad(E)=34.369 E(BOND)=2370.190 E(ANGL)=1675.032 | | E(DIHE)=859.180 E(IMPR)=128.496 E(VDW )=685.983 E(ELEC)=-17100.837 | | E(HARM)=1506.208 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=40.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.394 E(kin)=72.501 temperature=4.554 | | Etotal =83.246 grad(E)=0.487 E(BOND)=61.244 E(ANGL)=46.318 | | E(DIHE)=2.140 E(IMPR)=4.163 E(VDW )=38.579 E(ELEC)=82.683 | | E(HARM)=25.952 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=3.137 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3804.113 E(kin)=6199.014 temperature=389.376 | | Etotal =-10003.126 grad(E)=33.951 E(BOND)=2330.564 E(ANGL)=1642.081 | | E(DIHE)=856.256 E(IMPR)=130.087 E(VDW )=658.833 E(ELEC)=-17133.189 | | E(HARM)=1462.171 E(CDIH)=13.548 E(NCS )=0.000 E(NOE )=36.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=850.245 E(kin)=305.195 temperature=19.170 | | Etotal =634.280 grad(E)=1.301 E(BOND)=145.901 E(ANGL)=104.234 | | E(DIHE)=4.460 E(IMPR)=8.626 E(VDW )=73.735 E(ELEC)=140.294 | | E(HARM)=350.862 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=4.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3516.761 E(kin)=6493.271 temperature=407.859 | | Etotal =-10010.031 grad(E)=33.451 E(BOND)=2327.458 E(ANGL)=1592.534 | | E(DIHE)=870.412 E(IMPR)=123.001 E(VDW )=706.850 E(ELEC)=-17123.015 | | E(HARM)=1438.225 E(CDIH)=15.593 E(NCS )=0.000 E(NOE )=38.911 | | 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)=-3412.427 E(kin)=6392.022 temperature=401.499 | | Etotal =-9804.449 grad(E)=34.386 E(BOND)=2382.209 E(ANGL)=1679.210 | | E(DIHE)=863.261 E(IMPR)=133.161 E(VDW )=667.686 E(ELEC)=-17070.950 | | E(HARM)=1490.972 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=36.962 | | 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)=40.335 E(kin)=60.600 temperature=3.806 | | Etotal =84.510 grad(E)=0.469 E(BOND)=73.624 E(ANGL)=43.929 | | E(DIHE)=4.140 E(IMPR)=5.622 E(VDW )=22.235 E(ELEC)=57.499 | | E(HARM)=17.545 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=5.823 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3706.191 E(kin)=6247.266 temperature=392.407 | | Etotal =-9953.457 grad(E)=34.059 E(BOND)=2343.475 E(ANGL)=1651.363 | | E(DIHE)=858.007 E(IMPR)=130.856 E(VDW )=661.047 E(ELEC)=-17117.629 | | E(HARM)=1469.371 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=36.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=755.884 E(kin)=278.856 temperature=17.516 | | Etotal =557.602 grad(E)=1.167 E(BOND)=133.494 E(ANGL)=94.284 | | E(DIHE)=5.330 E(IMPR)=8.092 E(VDW )=64.930 E(ELEC)=127.729 | | E(HARM)=304.237 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=4.928 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.09565 18.31580 -6.57943 velocity [A/ps] : 0.02733 -0.00101 -0.02721 ang. mom. [amu A/ps] : -55649.34183 293124.96250 -22117.56137 kin. ener. [Kcal/mol] : 0.47487 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: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2106 atoms have been selected out of 5341 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.09565 18.31580 -6.57943 velocity [A/ps] : -0.00087 -0.05449 -0.01720 ang. mom. [amu A/ps] : -29178.94566 -28686.57248-186368.98341 kin. ener. [Kcal/mol] : 1.04206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.09565 18.31580 -6.57943 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)=-3493.685 E(kin)=7954.571 temperature=499.647 | | Etotal =-11448.256 grad(E)=32.936 E(BOND)=2327.458 E(ANGL)=1592.534 | | E(DIHE)=870.412 E(IMPR)=123.001 E(VDW )=706.850 E(ELEC)=-17123.015 | | E(HARM)=0.000 E(CDIH)=15.593 E(NCS )=0.000 E(NOE )=38.911 | | 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 525240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=33.941 E(kin)=7859.950 temperature=493.704 | | Etotal =-7826.009 grad(E)=38.413 E(BOND)=2910.037 E(ANGL)=2077.587 | | E(DIHE)=849.072 E(IMPR)=145.813 E(VDW )=530.111 E(ELEC)=-16472.524 | | E(HARM)=2072.248 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=44.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1552.433 E(kin)=7379.167 temperature=463.504 | | Etotal =-8931.600 grad(E)=36.876 E(BOND)=2729.701 E(ANGL)=1947.507 | | E(DIHE)=859.998 E(IMPR)=138.100 E(VDW )=652.751 E(ELEC)=-16838.754 | | E(HARM)=1529.424 E(CDIH)=15.333 E(NCS )=0.000 E(NOE )=34.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1181.648 E(kin)=250.916 temperature=15.761 | | Etotal =1084.815 grad(E)=1.543 E(BOND)=190.360 E(ANGL)=139.155 | | E(DIHE)=7.428 E(IMPR)=10.125 E(VDW )=72.663 E(ELEC)=185.897 | | E(HARM)=684.506 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=3.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-167.706 E(kin)=7889.177 temperature=495.539 | | Etotal =-8056.883 grad(E)=39.440 E(BOND)=3017.045 E(ANGL)=2210.295 | | E(DIHE)=843.912 E(IMPR)=134.248 E(VDW )=708.904 E(ELEC)=-16904.907 | | E(HARM)=1877.531 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=43.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-44.058 E(kin)=7998.085 temperature=502.380 | | Etotal =-8042.143 grad(E)=38.707 E(BOND)=2958.583 E(ANGL)=2127.062 | | E(DIHE)=852.670 E(IMPR)=140.645 E(VDW )=573.486 E(ELEC)=-16613.024 | | E(HARM)=1856.680 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=48.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.470 E(kin)=79.880 temperature=5.017 | | Etotal =127.519 grad(E)=0.511 E(BOND)=62.867 E(ANGL)=54.143 | | E(DIHE)=3.509 E(IMPR)=5.398 E(VDW )=56.945 E(ELEC)=114.342 | | E(HARM)=77.683 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-798.245 E(kin)=7688.626 temperature=482.942 | | Etotal =-8486.872 grad(E)=37.791 E(BOND)=2844.142 E(ANGL)=2037.285 | | E(DIHE)=856.334 E(IMPR)=139.373 E(VDW )=613.118 E(ELEC)=-16725.889 | | E(HARM)=1693.052 E(CDIH)=14.472 E(NCS )=0.000 E(NOE )=41.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1127.826 E(kin)=361.157 temperature=22.685 | | Etotal =891.250 grad(E)=1.470 E(BOND)=182.185 E(ANGL)=138.592 | | E(DIHE)=6.868 E(IMPR)=8.212 E(VDW )=76.368 E(ELEC)=191.192 | | E(HARM)=513.873 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=8.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-124.626 E(kin)=7921.157 temperature=497.548 | | Etotal =-8045.783 grad(E)=38.610 E(BOND)=3037.036 E(ANGL)=2142.892 | | E(DIHE)=846.907 E(IMPR)=145.260 E(VDW )=572.764 E(ELEC)=-16681.609 | | E(HARM)=1826.616 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=48.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-230.604 E(kin)=7951.597 temperature=499.460 | | Etotal =-8182.201 grad(E)=38.373 E(BOND)=2929.566 E(ANGL)=2107.476 | | E(DIHE)=846.222 E(IMPR)=140.198 E(VDW )=669.349 E(ELEC)=-16790.441 | | E(HARM)=1849.987 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=46.480 | | 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)=65.036 E(kin)=103.649 temperature=6.510 | | Etotal =123.692 grad(E)=0.542 E(BOND)=60.854 E(ANGL)=56.160 | | E(DIHE)=6.132 E(IMPR)=3.735 E(VDW )=53.911 E(ELEC)=130.940 | | E(HARM)=18.220 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-609.031 E(kin)=7776.283 temperature=488.448 | | Etotal =-8385.315 grad(E)=37.985 E(BOND)=2872.616 E(ANGL)=2060.682 | | E(DIHE)=852.963 E(IMPR)=139.648 E(VDW )=631.862 E(ELEC)=-16747.406 | | E(HARM)=1745.364 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=42.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=959.692 E(kin)=325.430 temperature=20.441 | | Etotal =745.170 grad(E)=1.270 E(BOND)=158.062 E(ANGL)=122.276 | | E(DIHE)=8.167 E(IMPR)=7.054 E(VDW )=74.562 E(ELEC)=176.099 | | E(HARM)=426.177 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-177.782 E(kin)=8123.356 temperature=510.249 | | Etotal =-8301.138 grad(E)=37.864 E(BOND)=2851.898 E(ANGL)=2042.039 | | E(DIHE)=855.010 E(IMPR)=138.141 E(VDW )=659.122 E(ELEC)=-16708.169 | | E(HARM)=1805.467 E(CDIH)=14.558 E(NCS )=0.000 E(NOE )=40.796 | | 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)=-158.442 E(kin)=7974.728 temperature=500.913 | | Etotal =-8133.170 grad(E)=38.431 E(BOND)=2925.162 E(ANGL)=2095.767 | | E(DIHE)=844.418 E(IMPR)=149.939 E(VDW )=651.630 E(ELEC)=-16726.088 | | E(HARM)=1865.000 E(CDIH)=17.678 E(NCS )=0.000 E(NOE )=43.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.534 E(kin)=68.210 temperature=4.284 | | Etotal =67.082 grad(E)=0.458 E(BOND)=62.657 E(ANGL)=49.557 | | E(DIHE)=8.076 E(IMPR)=7.613 E(VDW )=27.927 E(ELEC)=47.213 | | E(HARM)=29.121 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-496.384 E(kin)=7825.894 temperature=491.565 | | Etotal =-8322.278 grad(E)=38.097 E(BOND)=2885.753 E(ANGL)=2069.453 | | E(DIHE)=850.827 E(IMPR)=142.221 E(VDW )=636.804 E(ELEC)=-16742.077 | | E(HARM)=1775.273 E(CDIH)=16.396 E(NCS )=0.000 E(NOE )=43.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=853.739 E(kin)=296.607 temperature=18.631 | | Etotal =655.366 grad(E)=1.140 E(BOND)=142.256 E(ANGL)=109.810 | | E(DIHE)=8.946 E(IMPR)=8.466 E(VDW )=66.618 E(ELEC)=154.598 | | E(HARM)=372.983 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=6.935 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.00135 -0.04328 -0.04069 ang. mom. [amu A/ps] : 230283.12060 -66250.56083 -9760.60050 kin. ener. [Kcal/mol] : 1.12687 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: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5341 SELRPN: 0 atoms have been selected out of 5341 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.00861 0.00616 -0.03159 ang. mom. [amu A/ps] : 313297.75868 48197.77159 72176.18101 kin. ener. [Kcal/mol] : 0.35431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 14429 exclusions, 5050 interactions(1-4) and 9379 GB exclusions NBONDS: found 524931 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)=-265.046 E(kin)=8131.539 temperature=510.763 | | Etotal =-8396.585 grad(E)=37.336 E(BOND)=2851.898 E(ANGL)=2042.039 | | E(DIHE)=2565.030 E(IMPR)=138.141 E(VDW )=659.122 E(ELEC)=-16708.169 | | E(HARM)=0.000 E(CDIH)=14.558 E(NCS )=0.000 E(NOE )=40.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-295.005 E(kin)=8088.071 temperature=508.033 | | Etotal =-8383.076 grad(E)=37.300 E(BOND)=2696.173 E(ANGL)=2253.478 | | E(DIHE)=2172.355 E(IMPR)=160.615 E(VDW )=473.437 E(ELEC)=-16221.452 | | E(HARM)=0.000 E(CDIH)=18.594 E(NCS )=0.000 E(NOE )=63.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-287.390 E(kin)=7963.403 temperature=500.202 | | Etotal =-8250.793 grad(E)=37.552 E(BOND)=2780.399 E(ANGL)=2235.040 | | E(DIHE)=2333.849 E(IMPR)=155.156 E(VDW )=645.491 E(ELEC)=-16470.589 | | E(HARM)=0.000 E(CDIH)=19.643 E(NCS )=0.000 E(NOE )=50.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.487 E(kin)=101.936 temperature=6.403 | | Etotal =110.086 grad(E)=0.372 E(BOND)=70.664 E(ANGL)=68.184 | | E(DIHE)=103.310 E(IMPR)=8.449 E(VDW )=100.226 E(ELEC)=147.987 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=12.091 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-732.522 E(kin)=7993.807 temperature=502.112 | | Etotal =-8726.329 grad(E)=37.033 E(BOND)=2531.917 E(ANGL)=2405.587 | | E(DIHE)=2057.745 E(IMPR)=174.888 E(VDW )=302.480 E(ELEC)=-16277.800 | | E(HARM)=0.000 E(CDIH)=22.025 E(NCS )=0.000 E(NOE )=56.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-565.613 E(kin)=8012.265 temperature=503.271 | | Etotal =-8577.878 grad(E)=37.249 E(BOND)=2715.545 E(ANGL)=2309.082 | | E(DIHE)=2117.402 E(IMPR)=171.321 E(VDW )=394.994 E(ELEC)=-16365.536 | | E(HARM)=0.000 E(CDIH)=19.660 E(NCS )=0.000 E(NOE )=59.653 | | 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)=128.622 E(kin)=71.842 temperature=4.513 | | Etotal =125.735 grad(E)=0.420 E(BOND)=70.271 E(ANGL)=44.212 | | E(DIHE)=35.633 E(IMPR)=3.829 E(VDW )=42.591 E(ELEC)=71.829 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-426.502 E(kin)=7987.834 temperature=501.736 | | Etotal =-8414.336 grad(E)=37.401 E(BOND)=2747.972 E(ANGL)=2272.061 | | E(DIHE)=2225.625 E(IMPR)=163.238 E(VDW )=520.243 E(ELEC)=-16418.063 | | E(HARM)=0.000 E(CDIH)=19.651 E(NCS )=0.000 E(NOE )=54.936 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.797 E(kin)=91.504 temperature=5.748 | | Etotal =201.768 grad(E)=0.425 E(BOND)=77.571 E(ANGL)=68.355 | | E(DIHE)=132.980 E(IMPR)=10.409 E(VDW )=147.026 E(ELEC)=127.628 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=11.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-924.834 E(kin)=8055.335 temperature=505.976 | | Etotal =-8980.168 grad(E)=36.922 E(BOND)=2553.604 E(ANGL)=2359.924 | | E(DIHE)=1964.898 E(IMPR)=175.851 E(VDW )=352.818 E(ELEC)=-16478.444 | | E(HARM)=0.000 E(CDIH)=28.170 E(NCS )=0.000 E(NOE )=63.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-823.102 E(kin)=7986.959 temperature=501.681 | | Etotal =-8810.061 grad(E)=37.027 E(BOND)=2673.489 E(ANGL)=2314.452 | | E(DIHE)=1997.244 E(IMPR)=174.647 E(VDW )=292.986 E(ELEC)=-16352.690 | | E(HARM)=0.000 E(CDIH)=17.859 E(NCS )=0.000 E(NOE )=71.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.398 E(kin)=65.594 temperature=4.120 | | Etotal =88.715 grad(E)=0.223 E(BOND)=68.792 E(ANGL)=40.066 | | E(DIHE)=28.274 E(IMPR)=4.101 E(VDW )=32.921 E(ELEC)=68.216 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=9.235 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-558.702 E(kin)=7987.543 temperature=501.718 | | Etotal =-8546.244 grad(E)=37.276 E(BOND)=2723.145 E(ANGL)=2286.191 | | E(DIHE)=2149.498 E(IMPR)=167.041 E(VDW )=444.491 E(ELEC)=-16396.272 | | E(HARM)=0.000 E(CDIH)=19.054 E(NCS )=0.000 E(NOE )=60.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.317 E(kin)=83.764 temperature=5.261 | | Etotal =254.093 grad(E)=0.410 E(BOND)=82.594 E(ANGL)=63.635 | | E(DIHE)=153.773 E(IMPR)=10.333 E(VDW )=162.016 E(ELEC)=115.586 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=13.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1241.136 E(kin)=8018.007 temperature=503.632 | | Etotal =-9259.143 grad(E)=36.192 E(BOND)=2523.147 E(ANGL)=2282.873 | | E(DIHE)=1956.597 E(IMPR)=189.764 E(VDW )=411.870 E(ELEC)=-16722.522 | | E(HARM)=0.000 E(CDIH)=21.324 E(NCS )=0.000 E(NOE )=77.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1088.801 E(kin)=7997.360 temperature=502.335 | | Etotal =-9086.161 grad(E)=36.648 E(BOND)=2638.977 E(ANGL)=2323.237 | | E(DIHE)=1947.038 E(IMPR)=187.985 E(VDW )=420.430 E(ELEC)=-16696.850 | | E(HARM)=0.000 E(CDIH)=20.023 E(NCS )=0.000 E(NOE )=72.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.895 E(kin)=49.272 temperature=3.095 | | Etotal =98.372 grad(E)=0.328 E(BOND)=57.438 E(ANGL)=37.693 | | E(DIHE)=7.124 E(IMPR)=5.572 E(VDW )=22.448 E(ELEC)=78.302 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=7.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-691.227 E(kin)=7989.997 temperature=501.872 | | Etotal =-8681.224 grad(E)=37.119 E(BOND)=2702.103 E(ANGL)=2295.453 | | E(DIHE)=2098.883 E(IMPR)=172.277 E(VDW )=438.475 E(ELEC)=-16471.416 | | E(HARM)=0.000 E(CDIH)=19.296 E(NCS )=0.000 E(NOE )=63.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=310.307 E(kin)=76.729 temperature=4.820 | | Etotal =324.807 grad(E)=0.476 E(BOND)=85.261 E(ANGL)=60.411 | | E(DIHE)=159.477 E(IMPR)=13.042 E(VDW )=141.143 E(ELEC)=168.798 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=13.296 | | 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 536458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1423.545 E(kin)=7968.136 temperature=500.499 | | Etotal =-9391.681 grad(E)=35.838 E(BOND)=2558.443 E(ANGL)=2283.820 | | E(DIHE)=1959.695 E(IMPR)=189.441 E(VDW )=572.881 E(ELEC)=-17048.019 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=80.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1309.472 E(kin)=7980.035 temperature=501.247 | | Etotal =-9289.507 grad(E)=36.354 E(BOND)=2607.618 E(ANGL)=2319.722 | | E(DIHE)=1965.666 E(IMPR)=189.231 E(VDW )=497.621 E(ELEC)=-16966.139 | | E(HARM)=0.000 E(CDIH)=17.924 E(NCS )=0.000 E(NOE )=78.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.687 E(kin)=54.858 temperature=3.446 | | Etotal =97.374 grad(E)=0.357 E(BOND)=47.429 E(ANGL)=42.273 | | E(DIHE)=10.570 E(IMPR)=8.966 E(VDW )=42.182 E(ELEC)=97.090 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=6.550 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-814.876 E(kin)=7988.005 temperature=501.747 | | Etotal =-8802.880 grad(E)=36.966 E(BOND)=2683.206 E(ANGL)=2300.307 | | E(DIHE)=2072.240 E(IMPR)=175.668 E(VDW )=450.304 E(ELEC)=-16570.361 | | E(HARM)=0.000 E(CDIH)=19.022 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=373.316 E(kin)=72.990 temperature=4.585 | | Etotal =381.442 grad(E)=0.548 E(BOND)=87.714 E(ANGL)=58.063 | | E(DIHE)=152.343 E(IMPR)=14.076 E(VDW )=129.818 E(ELEC)=252.665 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=13.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1526.292 E(kin)=7962.912 temperature=500.171 | | Etotal =-9489.204 grad(E)=36.226 E(BOND)=2626.860 E(ANGL)=2296.934 | | E(DIHE)=1960.300 E(IMPR)=202.357 E(VDW )=540.113 E(ELEC)=-17196.064 | | E(HARM)=0.000 E(CDIH)=19.679 E(NCS )=0.000 E(NOE )=60.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1512.320 E(kin)=7974.251 temperature=500.883 | | Etotal =-9486.571 grad(E)=36.109 E(BOND)=2584.760 E(ANGL)=2284.966 | | E(DIHE)=1949.141 E(IMPR)=189.457 E(VDW )=560.228 E(ELEC)=-17143.769 | | E(HARM)=0.000 E(CDIH)=18.225 E(NCS )=0.000 E(NOE )=70.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.882 E(kin)=50.770 temperature=3.189 | | Etotal =60.010 grad(E)=0.213 E(BOND)=53.827 E(ANGL)=46.310 | | E(DIHE)=14.766 E(IMPR)=6.680 E(VDW )=13.380 E(ELEC)=40.604 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=8.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-931.116 E(kin)=7985.712 temperature=501.603 | | Etotal =-8916.829 grad(E)=36.823 E(BOND)=2666.798 E(ANGL)=2297.750 | | E(DIHE)=2051.723 E(IMPR)=177.966 E(VDW )=468.625 E(ELEC)=-16665.929 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=67.349 | | 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 300 steps ----------------------- | E(kin)+E(total)=429.142 E(kin)=69.968 temperature=4.395 | | Etotal =432.168 grad(E)=0.600 E(BOND)=90.777 E(ANGL)=56.564 | | E(DIHE)=146.565 E(IMPR)=14.105 E(VDW )=125.507 E(ELEC)=314.866 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=13.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1692.066 E(kin)=7956.309 temperature=499.756 | | Etotal =-9648.375 grad(E)=35.630 E(BOND)=2599.180 E(ANGL)=2303.574 | | E(DIHE)=1959.194 E(IMPR)=202.608 E(VDW )=551.751 E(ELEC)=-17343.542 | | E(HARM)=0.000 E(CDIH)=17.797 E(NCS )=0.000 E(NOE )=61.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1615.610 E(kin)=7979.351 temperature=501.204 | | Etotal =-9594.962 grad(E)=36.027 E(BOND)=2580.783 E(ANGL)=2312.422 | | E(DIHE)=1970.254 E(IMPR)=198.833 E(VDW )=565.910 E(ELEC)=-17305.156 | | E(HARM)=0.000 E(CDIH)=22.596 E(NCS )=0.000 E(NOE )=59.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.739 E(kin)=48.185 temperature=3.027 | | Etotal =72.872 grad(E)=0.401 E(BOND)=55.534 E(ANGL)=30.882 | | E(DIHE)=11.227 E(IMPR)=6.641 E(VDW )=12.034 E(ELEC)=60.477 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=8.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1028.901 E(kin)=7984.804 temperature=501.546 | | Etotal =-9013.705 grad(E)=36.710 E(BOND)=2654.510 E(ANGL)=2299.846 | | E(DIHE)=2040.085 E(IMPR)=180.947 E(VDW )=482.523 E(ELEC)=-16757.247 | | E(HARM)=0.000 E(CDIH)=19.419 E(NCS )=0.000 E(NOE )=66.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=464.437 E(kin)=67.326 temperature=4.229 | | Etotal =466.001 grad(E)=0.640 E(BOND)=91.705 E(ANGL)=53.899 | | E(DIHE)=138.720 E(IMPR)=15.171 E(VDW )=121.167 E(ELEC)=368.150 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=12.762 | | 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 556047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1777.711 E(kin)=7960.717 temperature=500.033 | | Etotal =-9738.428 grad(E)=35.813 E(BOND)=2591.234 E(ANGL)=2250.416 | | E(DIHE)=1923.486 E(IMPR)=209.245 E(VDW )=580.712 E(ELEC)=-17384.293 | | E(HARM)=0.000 E(CDIH)=18.064 E(NCS )=0.000 E(NOE )=72.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.649 E(kin)=7971.211 temperature=500.692 | | Etotal =-9691.860 grad(E)=35.881 E(BOND)=2571.023 E(ANGL)=2265.347 | | E(DIHE)=1938.295 E(IMPR)=196.543 E(VDW )=618.137 E(ELEC)=-17369.217 | | E(HARM)=0.000 E(CDIH)=21.417 E(NCS )=0.000 E(NOE )=66.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.065 E(kin)=57.931 temperature=3.639 | | Etotal =86.696 grad(E)=0.366 E(BOND)=43.164 E(ANGL)=42.140 | | E(DIHE)=12.996 E(IMPR)=5.551 E(VDW )=32.075 E(ELEC)=73.867 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1115.370 E(kin)=7983.105 temperature=501.439 | | Etotal =-9098.474 grad(E)=36.606 E(BOND)=2644.074 E(ANGL)=2295.533 | | E(DIHE)=2027.361 E(IMPR)=182.897 E(VDW )=499.475 E(ELEC)=-16833.743 | | E(HARM)=0.000 E(CDIH)=19.668 E(NCS )=0.000 E(NOE )=66.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=491.551 E(kin)=66.377 temperature=4.169 | | Etotal =491.175 grad(E)=0.671 E(BOND)=91.399 E(ANGL)=53.797 | | E(DIHE)=134.135 E(IMPR)=15.226 E(VDW )=122.419 E(ELEC)=400.295 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=12.150 | | 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 563260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1797.945 E(kin)=7940.154 temperature=498.741 | | Etotal =-9738.099 grad(E)=35.911 E(BOND)=2567.586 E(ANGL)=2318.907 | | E(DIHE)=1926.560 E(IMPR)=196.000 E(VDW )=464.035 E(ELEC)=-17280.805 | | E(HARM)=0.000 E(CDIH)=23.106 E(NCS )=0.000 E(NOE )=46.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1798.923 E(kin)=7963.569 temperature=500.212 | | Etotal =-9762.493 grad(E)=35.788 E(BOND)=2548.570 E(ANGL)=2268.610 | | E(DIHE)=1928.834 E(IMPR)=197.198 E(VDW )=431.902 E(ELEC)=-17227.112 | | E(HARM)=0.000 E(CDIH)=20.961 E(NCS )=0.000 E(NOE )=68.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.057 E(kin)=55.665 temperature=3.496 | | Etotal =62.796 grad(E)=0.343 E(BOND)=51.445 E(ANGL)=45.849 | | E(DIHE)=10.747 E(IMPR)=6.715 E(VDW )=55.715 E(ELEC)=48.172 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=9.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1191.320 E(kin)=7980.934 temperature=501.303 | | Etotal =-9172.254 grad(E)=36.515 E(BOND)=2633.463 E(ANGL)=2292.542 | | E(DIHE)=2016.414 E(IMPR)=184.486 E(VDW )=491.967 E(ELEC)=-16877.451 | | E(HARM)=0.000 E(CDIH)=19.812 E(NCS )=0.000 E(NOE )=66.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=510.940 E(kin)=65.562 temperature=4.118 | | Etotal =508.363 grad(E)=0.692 E(BOND)=92.847 E(ANGL)=53.644 | | E(DIHE)=130.248 E(IMPR)=15.208 E(VDW )=118.815 E(ELEC)=397.458 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=11.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1912.365 E(kin)=7912.631 temperature=497.013 | | Etotal =-9824.996 grad(E)=36.126 E(BOND)=2591.038 E(ANGL)=2311.535 | | E(DIHE)=1878.863 E(IMPR)=191.541 E(VDW )=492.530 E(ELEC)=-17379.408 | | E(HARM)=0.000 E(CDIH)=25.153 E(NCS )=0.000 E(NOE )=63.752 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1851.867 E(kin)=7974.782 temperature=500.917 | | Etotal =-9826.650 grad(E)=35.750 E(BOND)=2541.850 E(ANGL)=2277.709 | | E(DIHE)=1897.320 E(IMPR)=194.620 E(VDW )=442.149 E(ELEC)=-17266.019 | | E(HARM)=0.000 E(CDIH)=24.807 E(NCS )=0.000 E(NOE )=60.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.290 E(kin)=44.795 temperature=2.814 | | Etotal =59.507 grad(E)=0.303 E(BOND)=55.080 E(ANGL)=37.617 | | E(DIHE)=9.613 E(IMPR)=5.856 E(VDW )=33.033 E(ELEC)=45.328 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=9.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1257.375 E(kin)=7980.319 temperature=501.264 | | Etotal =-9237.694 grad(E)=36.439 E(BOND)=2624.302 E(ANGL)=2291.059 | | E(DIHE)=2004.504 E(IMPR)=185.499 E(VDW )=486.985 E(ELEC)=-16916.308 | | E(HARM)=0.000 E(CDIH)=20.311 E(NCS )=0.000 E(NOE )=65.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=523.810 E(kin)=63.817 temperature=4.008 | | Etotal =521.042 grad(E)=0.702 E(BOND)=93.900 E(ANGL)=52.452 | | E(DIHE)=128.662 E(IMPR)=14.860 E(VDW )=114.183 E(ELEC)=394.930 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=11.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1988.988 E(kin)=7933.799 temperature=498.342 | | Etotal =-9922.788 grad(E)=35.836 E(BOND)=2616.671 E(ANGL)=2278.120 | | E(DIHE)=1883.446 E(IMPR)=204.168 E(VDW )=408.176 E(ELEC)=-17392.356 | | E(HARM)=0.000 E(CDIH)=19.388 E(NCS )=0.000 E(NOE )=59.599 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1940.331 E(kin)=7969.728 temperature=500.599 | | Etotal =-9910.059 grad(E)=35.655 E(BOND)=2533.291 E(ANGL)=2311.166 | | E(DIHE)=1878.369 E(IMPR)=205.898 E(VDW )=443.021 E(ELEC)=-17370.508 | | E(HARM)=0.000 E(CDIH)=19.227 E(NCS )=0.000 E(NOE )=69.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.560 E(kin)=34.984 temperature=2.197 | | Etotal =46.498 grad(E)=0.239 E(BOND)=48.579 E(ANGL)=38.209 | | E(DIHE)=8.473 E(IMPR)=6.558 E(VDW )=27.577 E(ELEC)=41.059 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=10.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1319.462 E(kin)=7979.356 temperature=501.204 | | Etotal =-9298.818 grad(E)=36.367 E(BOND)=2616.028 E(ANGL)=2292.887 | | E(DIHE)=1993.037 E(IMPR)=187.354 E(VDW )=482.988 E(ELEC)=-16957.599 | | E(HARM)=0.000 E(CDIH)=20.213 E(NCS )=0.000 E(NOE )=66.274 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=536.703 E(kin)=61.829 temperature=3.884 | | Etotal =533.256 grad(E)=0.710 E(BOND)=94.418 E(ANGL)=51.645 | | E(DIHE)=127.947 E(IMPR)=15.461 E(VDW )=109.916 E(ELEC)=398.740 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=11.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2000.719 E(kin)=7910.502 temperature=496.879 | | Etotal =-9911.221 grad(E)=36.006 E(BOND)=2576.501 E(ANGL)=2285.372 | | E(DIHE)=1900.081 E(IMPR)=196.844 E(VDW )=389.083 E(ELEC)=-17366.768 | | E(HARM)=0.000 E(CDIH)=32.584 E(NCS )=0.000 E(NOE )=75.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1986.244 E(kin)=7960.963 temperature=500.049 | | Etotal =-9947.207 grad(E)=35.630 E(BOND)=2527.681 E(ANGL)=2278.550 | | E(DIHE)=1909.916 E(IMPR)=198.823 E(VDW )=434.459 E(ELEC)=-17386.750 | | E(HARM)=0.000 E(CDIH)=21.746 E(NCS )=0.000 E(NOE )=68.369 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.961 E(kin)=52.179 temperature=3.277 | | Etotal =59.546 grad(E)=0.356 E(BOND)=58.325 E(ANGL)=29.187 | | E(DIHE)=11.460 E(IMPR)=7.008 E(VDW )=49.742 E(ELEC)=49.455 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=9.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1375.027 E(kin)=7977.823 temperature=501.108 | | Etotal =-9352.850 grad(E)=36.306 E(BOND)=2608.666 E(ANGL)=2291.692 | | E(DIHE)=1986.111 E(IMPR)=188.309 E(VDW )=478.944 E(ELEC)=-16993.361 | | E(HARM)=0.000 E(CDIH)=20.341 E(NCS )=0.000 E(NOE )=66.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=545.975 E(kin)=61.295 temperature=3.850 | | Etotal =541.364 grad(E)=0.717 E(BOND)=95.139 E(ANGL)=50.316 | | E(DIHE)=124.679 E(IMPR)=15.273 E(VDW )=107.055 E(ELEC)=400.020 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=11.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2272.767 E(kin)=7964.984 temperature=500.301 | | Etotal =-10237.750 grad(E)=35.233 E(BOND)=2521.886 E(ANGL)=2230.784 | | E(DIHE)=1904.190 E(IMPR)=197.508 E(VDW )=417.404 E(ELEC)=-17589.762 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=59.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.633 E(kin)=7994.303 temperature=502.143 | | Etotal =-10087.936 grad(E)=35.443 E(BOND)=2504.119 E(ANGL)=2265.424 | | E(DIHE)=1911.204 E(IMPR)=206.628 E(VDW )=383.519 E(ELEC)=-17446.540 | | E(HARM)=0.000 E(CDIH)=17.668 E(NCS )=0.000 E(NOE )=70.042 | | 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)=93.921 E(kin)=45.675 temperature=2.869 | | Etotal =114.194 grad(E)=0.213 E(BOND)=45.492 E(ANGL)=36.368 | | E(DIHE)=5.428 E(IMPR)=9.883 E(VDW )=18.362 E(ELEC)=110.436 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=7.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1430.304 E(kin)=7979.091 temperature=501.187 | | Etotal =-9409.395 grad(E)=36.240 E(BOND)=2600.624 E(ANGL)=2289.671 | | E(DIHE)=1980.349 E(IMPR)=189.718 E(VDW )=471.604 E(ELEC)=-17028.221 | | E(HARM)=0.000 E(CDIH)=20.135 E(NCS )=0.000 E(NOE )=66.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=559.021 E(kin)=60.397 temperature=3.794 | | Etotal =556.689 grad(E)=0.729 E(BOND)=96.387 E(ANGL)=49.876 | | E(DIHE)=121.449 E(IMPR)=15.706 E(VDW )=106.074 E(ELEC)=404.015 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=11.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2232.534 E(kin)=7986.900 temperature=501.678 | | Etotal =-10219.434 grad(E)=35.431 E(BOND)=2548.403 E(ANGL)=2213.624 | | E(DIHE)=1916.959 E(IMPR)=193.810 E(VDW )=362.138 E(ELEC)=-17531.527 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=58.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2266.930 E(kin)=7956.143 temperature=499.746 | | Etotal =-10223.073 grad(E)=35.333 E(BOND)=2486.042 E(ANGL)=2249.529 | | E(DIHE)=1901.582 E(IMPR)=196.887 E(VDW )=384.992 E(ELEC)=-17525.698 | | E(HARM)=0.000 E(CDIH)=20.702 E(NCS )=0.000 E(NOE )=62.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.761 E(kin)=42.590 temperature=2.675 | | Etotal =45.009 grad(E)=0.176 E(BOND)=44.671 E(ANGL)=32.916 | | E(DIHE)=9.998 E(IMPR)=3.604 E(VDW )=37.229 E(ELEC)=41.171 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=7.316 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1490.063 E(kin)=7977.452 temperature=501.084 | | Etotal =-9467.515 grad(E)=36.175 E(BOND)=2592.439 E(ANGL)=2286.804 | | E(DIHE)=1974.722 E(IMPR)=190.230 E(VDW )=465.417 E(ELEC)=-17063.755 | | E(HARM)=0.000 E(CDIH)=20.176 E(NCS )=0.000 E(NOE )=66.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=580.208 E(kin)=59.596 temperature=3.743 | | Etotal =576.042 grad(E)=0.741 E(BOND)=98.185 E(ANGL)=49.942 | | E(DIHE)=118.806 E(IMPR)=15.277 E(VDW )=105.093 E(ELEC)=410.006 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=11.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2155.247 E(kin)=8022.434 temperature=503.910 | | Etotal =-10177.681 grad(E)=35.431 E(BOND)=2496.678 E(ANGL)=2292.476 | | E(DIHE)=1937.334 E(IMPR)=200.707 E(VDW )=337.840 E(ELEC)=-17535.188 | | E(HARM)=0.000 E(CDIH)=30.558 E(NCS )=0.000 E(NOE )=61.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2205.151 E(kin)=7951.941 temperature=499.482 | | Etotal =-10157.092 grad(E)=35.331 E(BOND)=2488.359 E(ANGL)=2289.103 | | E(DIHE)=1935.757 E(IMPR)=192.354 E(VDW )=358.008 E(ELEC)=-17499.624 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=61.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.041 E(kin)=36.128 temperature=2.269 | | Etotal =43.026 grad(E)=0.182 E(BOND)=47.929 E(ANGL)=18.838 | | E(DIHE)=15.964 E(IMPR)=5.168 E(VDW )=15.339 E(ELEC)=34.969 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=8.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1537.736 E(kin)=7975.751 temperature=500.977 | | Etotal =-9513.487 grad(E)=36.119 E(BOND)=2585.501 E(ANGL)=2286.957 | | E(DIHE)=1972.125 E(IMPR)=190.372 E(VDW )=458.257 E(ELEC)=-17092.813 | | E(HARM)=0.000 E(CDIH)=19.997 E(NCS )=0.000 E(NOE )=66.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=588.276 E(kin)=58.672 temperature=3.685 | | Etotal =582.592 grad(E)=0.748 E(BOND)=99.120 E(ANGL)=48.497 | | E(DIHE)=115.262 E(IMPR)=14.829 E(VDW )=105.080 E(ELEC)=410.853 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=11.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2202.967 E(kin)=7860.017 temperature=493.708 | | Etotal =-10062.984 grad(E)=35.332 E(BOND)=2498.777 E(ANGL)=2305.916 | | E(DIHE)=1912.576 E(IMPR)=215.574 E(VDW )=475.218 E(ELEC)=-17531.380 | | E(HARM)=0.000 E(CDIH)=13.597 E(NCS )=0.000 E(NOE )=46.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.101 E(kin)=7961.625 temperature=500.090 | | Etotal =-10174.726 grad(E)=35.246 E(BOND)=2483.185 E(ANGL)=2283.948 | | E(DIHE)=1911.720 E(IMPR)=203.253 E(VDW )=438.223 E(ELEC)=-17580.444 | | E(HARM)=0.000 E(CDIH)=22.405 E(NCS )=0.000 E(NOE )=62.984 | | 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)=22.171 E(kin)=44.852 temperature=2.817 | | Etotal =44.891 grad(E)=0.188 E(BOND)=35.767 E(ANGL)=40.491 | | E(DIHE)=8.665 E(IMPR)=8.405 E(VDW )=33.205 E(ELEC)=51.397 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=13.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1579.946 E(kin)=7974.868 temperature=500.922 | | Etotal =-9554.814 grad(E)=36.064 E(BOND)=2579.106 E(ANGL)=2286.769 | | E(DIHE)=1968.349 E(IMPR)=191.177 E(VDW )=457.004 E(ELEC)=-17123.290 | | E(HARM)=0.000 E(CDIH)=20.148 E(NCS )=0.000 E(NOE )=65.922 | | 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 800 steps ----------------------- | E(kin)+E(total)=592.617 E(kin)=58.006 temperature=3.644 | | Etotal =586.469 grad(E)=0.756 E(BOND)=99.519 E(ANGL)=48.041 | | E(DIHE)=112.577 E(IMPR)=14.842 E(VDW )=102.196 E(ELEC)=415.148 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=11.208 | | 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 616131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2316.913 E(kin)=7932.613 temperature=498.268 | | Etotal =-10249.526 grad(E)=34.977 E(BOND)=2430.503 E(ANGL)=2344.556 | | E(DIHE)=1895.210 E(IMPR)=201.725 E(VDW )=294.110 E(ELEC)=-17500.557 | | E(HARM)=0.000 E(CDIH)=21.029 E(NCS )=0.000 E(NOE )=63.899 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2214.413 E(kin)=7975.682 temperature=500.973 | | Etotal =-10190.096 grad(E)=35.148 E(BOND)=2470.654 E(ANGL)=2322.921 | | E(DIHE)=1897.737 E(IMPR)=204.115 E(VDW )=346.330 E(ELEC)=-17514.124 | | E(HARM)=0.000 E(CDIH)=19.871 E(NCS )=0.000 E(NOE )=62.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.774 E(kin)=59.499 temperature=3.737 | | Etotal =90.964 grad(E)=0.278 E(BOND)=50.093 E(ANGL)=29.824 | | E(DIHE)=9.666 E(IMPR)=3.643 E(VDW )=53.052 E(ELEC)=45.753 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=9.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1617.268 E(kin)=7974.916 temperature=500.925 | | Etotal =-9592.184 grad(E)=36.010 E(BOND)=2572.726 E(ANGL)=2288.896 | | E(DIHE)=1964.196 E(IMPR)=191.938 E(VDW )=450.494 E(ELEC)=-17146.280 | | E(HARM)=0.000 E(CDIH)=20.131 E(NCS )=0.000 E(NOE )=65.715 | | E(COUP)=0.000 E(CARB)=0.000 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)=594.217 E(kin)=58.095 temperature=3.649 | | Etotal =588.680 grad(E)=0.767 E(BOND)=100.599 E(ANGL)=47.925 | | E(DIHE)=110.497 E(IMPR)=14.744 E(VDW )=103.312 E(ELEC)=413.267 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=11.170 | | 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 621206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2385.873 E(kin)=7942.799 temperature=498.908 | | Etotal =-10328.671 grad(E)=34.818 E(BOND)=2409.573 E(ANGL)=2341.374 | | E(DIHE)=1908.891 E(IMPR)=187.292 E(VDW )=414.490 E(ELEC)=-17678.751 | | E(HARM)=0.000 E(CDIH)=17.946 E(NCS )=0.000 E(NOE )=70.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2364.485 E(kin)=7968.226 temperature=500.505 | | Etotal =-10332.711 grad(E)=34.991 E(BOND)=2459.020 E(ANGL)=2310.115 | | E(DIHE)=1900.965 E(IMPR)=197.640 E(VDW )=366.848 E(ELEC)=-17656.686 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=70.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.635 E(kin)=46.067 temperature=2.894 | | Etotal =58.254 grad(E)=0.192 E(BOND)=39.369 E(ANGL)=33.542 | | E(DIHE)=10.799 E(IMPR)=3.601 E(VDW )=51.396 E(ELEC)=97.688 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=8.516 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1658.780 E(kin)=7974.544 temperature=500.902 | | Etotal =-9633.324 grad(E)=35.953 E(BOND)=2566.409 E(ANGL)=2290.075 | | E(DIHE)=1960.683 E(IMPR)=192.255 E(VDW )=445.847 E(ELEC)=-17174.636 | | E(HARM)=0.000 E(CDIH)=20.036 E(NCS )=0.000 E(NOE )=66.007 | | 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 900 steps ----------------------- | E(kin)+E(total)=602.402 E(kin)=57.514 temperature=3.613 | | Etotal =596.869 grad(E)=0.783 E(BOND)=101.600 E(ANGL)=47.491 | | E(DIHE)=108.386 E(IMPR)=14.413 E(VDW )=102.929 E(ELEC)=418.928 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=11.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2470.407 E(kin)=7927.827 temperature=497.967 | | Etotal =-10398.234 grad(E)=35.079 E(BOND)=2406.990 E(ANGL)=2271.843 | | E(DIHE)=1878.256 E(IMPR)=192.993 E(VDW )=308.663 E(ELEC)=-17556.479 | | E(HARM)=0.000 E(CDIH)=24.176 E(NCS )=0.000 E(NOE )=75.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2431.667 E(kin)=7971.920 temperature=500.737 | | Etotal =-10403.587 grad(E)=34.922 E(BOND)=2440.999 E(ANGL)=2260.886 | | E(DIHE)=1891.613 E(IMPR)=196.531 E(VDW )=348.917 E(ELEC)=-17638.234 | | E(HARM)=0.000 E(CDIH)=23.900 E(NCS )=0.000 E(NOE )=71.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.004 E(kin)=39.562 temperature=2.485 | | Etotal =40.114 grad(E)=0.134 E(BOND)=33.100 E(ANGL)=42.936 | | E(DIHE)=16.767 E(IMPR)=4.348 E(VDW )=28.714 E(ELEC)=38.292 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1699.458 E(kin)=7974.406 temperature=500.893 | | Etotal =-9673.864 grad(E)=35.899 E(BOND)=2559.809 E(ANGL)=2288.538 | | E(DIHE)=1957.048 E(IMPR)=192.480 E(VDW )=440.746 E(ELEC)=-17199.036 | | E(HARM)=0.000 E(CDIH)=20.239 E(NCS )=0.000 E(NOE )=66.312 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=611.236 E(kin)=56.714 temperature=3.562 | | Etotal =605.946 grad(E)=0.797 E(BOND)=103.059 E(ANGL)=47.709 | | E(DIHE)=106.686 E(IMPR)=14.096 E(VDW )=102.706 E(ELEC)=420.782 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=11.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2363.054 E(kin)=7971.492 temperature=500.710 | | Etotal =-10334.546 grad(E)=34.885 E(BOND)=2370.958 E(ANGL)=2299.829 | | E(DIHE)=1891.112 E(IMPR)=201.070 E(VDW )=308.142 E(ELEC)=-17498.381 | | E(HARM)=0.000 E(CDIH)=25.655 E(NCS )=0.000 E(NOE )=67.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2381.633 E(kin)=7947.621 temperature=499.210 | | Etotal =-10329.253 grad(E)=34.929 E(BOND)=2442.886 E(ANGL)=2287.851 | | E(DIHE)=1890.401 E(IMPR)=193.521 E(VDW )=330.526 E(ELEC)=-17567.439 | | E(HARM)=0.000 E(CDIH)=21.405 E(NCS )=0.000 E(NOE )=71.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.730 E(kin)=44.352 temperature=2.786 | | Etotal =41.513 grad(E)=0.128 E(BOND)=44.338 E(ANGL)=32.716 | | E(DIHE)=7.518 E(IMPR)=7.591 E(VDW )=21.951 E(ELEC)=34.959 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=7.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1733.567 E(kin)=7973.067 temperature=500.809 | | Etotal =-9706.634 grad(E)=35.851 E(BOND)=2553.963 E(ANGL)=2288.504 | | E(DIHE)=1953.715 E(IMPR)=192.532 E(VDW )=435.235 E(ELEC)=-17217.456 | | E(HARM)=0.000 E(CDIH)=20.297 E(NCS )=0.000 E(NOE )=66.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=614.077 E(kin)=56.463 temperature=3.547 | | Etotal =607.701 grad(E)=0.805 E(BOND)=104.104 E(ANGL)=47.073 | | E(DIHE)=105.008 E(IMPR)=13.845 E(VDW )=103.064 E(ELEC)=417.986 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=10.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2493.787 E(kin)=7869.835 temperature=494.325 | | Etotal =-10363.621 grad(E)=34.804 E(BOND)=2414.248 E(ANGL)=2296.454 | | E(DIHE)=1886.776 E(IMPR)=189.995 E(VDW )=269.514 E(ELEC)=-17505.732 | | E(HARM)=0.000 E(CDIH)=23.647 E(NCS )=0.000 E(NOE )=61.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2397.803 E(kin)=7974.126 temperature=500.875 | | Etotal =-10371.929 grad(E)=34.913 E(BOND)=2441.540 E(ANGL)=2294.137 | | E(DIHE)=1895.088 E(IMPR)=199.806 E(VDW )=263.612 E(ELEC)=-17550.669 | | E(HARM)=0.000 E(CDIH)=21.309 E(NCS )=0.000 E(NOE )=63.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.654 E(kin)=40.144 temperature=2.522 | | Etotal =68.494 grad(E)=0.170 E(BOND)=44.666 E(ANGL)=29.689 | | E(DIHE)=5.892 E(IMPR)=6.276 E(VDW )=56.823 E(ELEC)=39.544 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1765.197 E(kin)=7973.118 temperature=500.812 | | Etotal =-9738.315 grad(E)=35.806 E(BOND)=2548.609 E(ANGL)=2288.772 | | E(DIHE)=1950.924 E(IMPR)=192.878 E(VDW )=427.062 E(ELEC)=-17233.324 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=66.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=615.853 E(kin)=55.795 temperature=3.505 | | Etotal =609.928 grad(E)=0.812 E(BOND)=104.832 E(ANGL)=46.409 | | E(DIHE)=103.243 E(IMPR)=13.669 E(VDW )=107.731 E(ELEC)=414.129 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=10.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2325.914 E(kin)=8050.234 temperature=505.656 | | Etotal =-10376.148 grad(E)=34.697 E(BOND)=2422.603 E(ANGL)=2305.657 | | E(DIHE)=1884.804 E(IMPR)=200.735 E(VDW )=309.316 E(ELEC)=-17585.653 | | E(HARM)=0.000 E(CDIH)=18.023 E(NCS )=0.000 E(NOE )=68.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2341.037 E(kin)=7943.521 temperature=498.953 | | Etotal =-10284.557 grad(E)=35.054 E(BOND)=2453.149 E(ANGL)=2320.007 | | E(DIHE)=1876.032 E(IMPR)=196.930 E(VDW )=322.494 E(ELEC)=-17544.643 | | E(HARM)=0.000 E(CDIH)=21.521 E(NCS )=0.000 E(NOE )=69.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.642 E(kin)=67.237 temperature=4.223 | | Etotal =61.331 grad(E)=0.355 E(BOND)=54.377 E(ANGL)=41.025 | | E(DIHE)=11.860 E(IMPR)=8.008 E(VDW )=21.638 E(ELEC)=38.661 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=10.921 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1791.372 E(kin)=7971.772 temperature=500.727 | | Etotal =-9763.144 grad(E)=35.772 E(BOND)=2544.270 E(ANGL)=2290.192 | | E(DIHE)=1947.519 E(IMPR)=193.063 E(VDW )=422.309 E(ELEC)=-17247.474 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=66.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=613.614 E(kin)=56.701 temperature=3.562 | | Etotal =606.811 grad(E)=0.812 E(BOND)=104.976 E(ANGL)=46.634 | | E(DIHE)=102.100 E(IMPR)=13.490 E(VDW )=107.583 E(ELEC)=409.854 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=10.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2408.203 E(kin)=7921.232 temperature=497.553 | | Etotal =-10329.435 grad(E)=34.896 E(BOND)=2484.440 E(ANGL)=2302.286 | | E(DIHE)=1857.991 E(IMPR)=189.313 E(VDW )=217.876 E(ELEC)=-17480.843 | | E(HARM)=0.000 E(CDIH)=14.550 E(NCS )=0.000 E(NOE )=84.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2354.741 E(kin)=7967.845 temperature=500.481 | | Etotal =-10322.586 grad(E)=35.069 E(BOND)=2459.078 E(ANGL)=2295.547 | | E(DIHE)=1861.236 E(IMPR)=200.655 E(VDW )=308.763 E(ELEC)=-17536.833 | | E(HARM)=0.000 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=70.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.759 E(kin)=44.966 temperature=2.824 | | Etotal =51.786 grad(E)=0.318 E(BOND)=44.766 E(ANGL)=30.176 | | E(DIHE)=9.142 E(IMPR)=9.549 E(VDW )=40.508 E(ELEC)=45.430 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1815.866 E(kin)=7971.601 temperature=500.717 | | Etotal =-9787.467 grad(E)=35.741 E(BOND)=2540.566 E(ANGL)=2290.425 | | E(DIHE)=1943.768 E(IMPR)=193.393 E(VDW )=417.372 E(ELEC)=-17260.055 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=66.762 | | 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 1150 steps ----------------------- | E(kin)+E(total)=611.043 E(kin)=56.248 temperature=3.533 | | Etotal =604.436 grad(E)=0.810 E(BOND)=104.546 E(ANGL)=46.054 | | E(DIHE)=101.412 E(IMPR)=13.432 E(VDW )=108.067 E(ELEC)=405.276 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=10.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2239.774 E(kin)=7901.538 temperature=496.316 | | Etotal =-10141.313 grad(E)=35.037 E(BOND)=2486.261 E(ANGL)=2300.645 | | E(DIHE)=1870.350 E(IMPR)=231.779 E(VDW )=216.688 E(ELEC)=-17333.587 | | E(HARM)=0.000 E(CDIH)=17.278 E(NCS )=0.000 E(NOE )=69.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2309.492 E(kin)=7938.352 temperature=498.628 | | Etotal =-10247.844 grad(E)=35.152 E(BOND)=2464.132 E(ANGL)=2297.648 | | E(DIHE)=1876.873 E(IMPR)=209.100 E(VDW )=241.700 E(ELEC)=-17428.384 | | E(HARM)=0.000 E(CDIH)=18.455 E(NCS )=0.000 E(NOE )=72.632 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.777 E(kin)=54.251 temperature=3.408 | | Etotal =62.225 grad(E)=0.262 E(BOND)=48.195 E(ANGL)=31.043 | | E(DIHE)=13.074 E(IMPR)=11.599 E(VDW )=28.674 E(ELEC)=54.623 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=8.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1836.434 E(kin)=7970.216 temperature=500.630 | | Etotal =-9806.650 grad(E)=35.717 E(BOND)=2537.381 E(ANGL)=2290.726 | | E(DIHE)=1940.981 E(IMPR)=194.047 E(VDW )=410.053 E(ELEC)=-17267.069 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=67.007 | | 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)=606.307 E(kin)=56.558 temperature=3.553 | | Etotal =598.953 grad(E)=0.803 E(BOND)=103.945 E(ANGL)=45.550 | | E(DIHE)=100.208 E(IMPR)=13.725 E(VDW )=111.617 E(ELEC)=398.322 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=10.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2372.346 E(kin)=7964.346 temperature=500.261 | | Etotal =-10336.693 grad(E)=34.850 E(BOND)=2444.953 E(ANGL)=2278.101 | | E(DIHE)=1857.089 E(IMPR)=201.006 E(VDW )=305.727 E(ELEC)=-17518.690 | | E(HARM)=0.000 E(CDIH)=18.939 E(NCS )=0.000 E(NOE )=76.182 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2265.072 E(kin)=7978.175 temperature=501.130 | | Etotal =-10243.248 grad(E)=35.181 E(BOND)=2463.357 E(ANGL)=2275.492 | | E(DIHE)=1858.464 E(IMPR)=213.698 E(VDW )=268.279 E(ELEC)=-17415.883 | | E(HARM)=0.000 E(CDIH)=20.461 E(NCS )=0.000 E(NOE )=72.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.765 E(kin)=53.761 temperature=3.377 | | Etotal =93.550 grad(E)=0.242 E(BOND)=47.929 E(ANGL)=48.722 | | E(DIHE)=8.657 E(IMPR)=7.502 E(VDW )=34.836 E(ELEC)=60.675 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=8.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1853.579 E(kin)=7970.534 temperature=500.650 | | Etotal =-9824.114 grad(E)=35.695 E(BOND)=2534.420 E(ANGL)=2290.116 | | E(DIHE)=1937.680 E(IMPR)=194.833 E(VDW )=404.382 E(ELEC)=-17273.021 | | E(HARM)=0.000 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=67.242 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=600.147 E(kin)=56.470 temperature=3.547 | | Etotal =593.350 grad(E)=0.795 E(BOND)=103.318 E(ANGL)=45.779 | | E(DIHE)=99.521 E(IMPR)=14.068 E(VDW )=113.051 E(ELEC)=391.550 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=10.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2455.382 E(kin)=7979.760 temperature=501.229 | | Etotal =-10435.142 grad(E)=34.598 E(BOND)=2380.766 E(ANGL)=2274.599 | | E(DIHE)=1855.167 E(IMPR)=194.682 E(VDW )=305.367 E(ELEC)=-17544.180 | | E(HARM)=0.000 E(CDIH)=25.619 E(NCS )=0.000 E(NOE )=72.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2443.661 E(kin)=7970.447 temperature=500.644 | | Etotal =-10414.108 grad(E)=34.921 E(BOND)=2441.332 E(ANGL)=2261.632 | | E(DIHE)=1859.907 E(IMPR)=200.186 E(VDW )=293.450 E(ELEC)=-17562.163 | | E(HARM)=0.000 E(CDIH)=18.780 E(NCS )=0.000 E(NOE )=72.767 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.545 E(kin)=54.909 temperature=3.449 | | Etotal =54.771 grad(E)=0.304 E(BOND)=53.544 E(ANGL)=22.219 | | E(DIHE)=5.518 E(IMPR)=7.748 E(VDW )=35.105 E(ELEC)=55.248 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=8.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1876.275 E(kin)=7970.531 temperature=500.650 | | Etotal =-9846.806 grad(E)=35.666 E(BOND)=2530.840 E(ANGL)=2289.021 | | E(DIHE)=1934.689 E(IMPR)=195.039 E(VDW )=400.115 E(ELEC)=-17284.142 | | E(HARM)=0.000 E(CDIH)=20.178 E(NCS )=0.000 E(NOE )=67.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=599.370 E(kin)=56.411 temperature=3.543 | | Etotal =592.885 grad(E)=0.796 E(BOND)=103.416 E(ANGL)=45.432 | | E(DIHE)=98.734 E(IMPR)=13.916 E(VDW )=113.099 E(ELEC)=388.104 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=10.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2502.961 E(kin)=7873.479 temperature=494.553 | | Etotal =-10376.439 grad(E)=34.977 E(BOND)=2418.620 E(ANGL)=2243.652 | | E(DIHE)=1886.342 E(IMPR)=192.407 E(VDW )=335.939 E(ELEC)=-17566.818 | | E(HARM)=0.000 E(CDIH)=32.289 E(NCS )=0.000 E(NOE )=81.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.698 E(kin)=7965.110 temperature=500.309 | | Etotal =-10449.808 grad(E)=34.860 E(BOND)=2433.352 E(ANGL)=2268.381 | | E(DIHE)=1872.593 E(IMPR)=199.816 E(VDW )=253.349 E(ELEC)=-17564.762 | | E(HARM)=0.000 E(CDIH)=18.969 E(NCS )=0.000 E(NOE )=68.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.585 E(kin)=58.743 temperature=3.690 | | Etotal =63.882 grad(E)=0.237 E(BOND)=49.968 E(ANGL)=35.413 | | E(DIHE)=12.589 E(IMPR)=10.086 E(VDW )=40.865 E(ELEC)=34.062 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=7.187 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1898.809 E(kin)=7970.330 temperature=500.637 | | Etotal =-9869.139 grad(E)=35.636 E(BOND)=2527.229 E(ANGL)=2288.256 | | E(DIHE)=1932.389 E(IMPR)=195.216 E(VDW )=394.679 E(ELEC)=-17294.536 | | E(HARM)=0.000 E(CDIH)=20.134 E(NCS )=0.000 E(NOE )=67.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=599.328 E(kin)=56.508 temperature=3.549 | | Etotal =592.970 grad(E)=0.797 E(BOND)=103.586 E(ANGL)=45.269 | | E(DIHE)=97.625 E(IMPR)=13.823 E(VDW )=114.664 E(ELEC)=384.574 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=10.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2325.815 E(kin)=7992.335 temperature=502.019 | | Etotal =-10318.151 grad(E)=34.503 E(BOND)=2407.556 E(ANGL)=2255.280 | | E(DIHE)=1860.062 E(IMPR)=200.565 E(VDW )=315.286 E(ELEC)=-17434.705 | | E(HARM)=0.000 E(CDIH)=19.332 E(NCS )=0.000 E(NOE )=58.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2411.741 E(kin)=7939.592 temperature=498.706 | | Etotal =-10351.334 grad(E)=34.946 E(BOND)=2433.694 E(ANGL)=2270.694 | | E(DIHE)=1872.496 E(IMPR)=204.905 E(VDW )=250.548 E(ELEC)=-17468.259 | | E(HARM)=0.000 E(CDIH)=19.610 E(NCS )=0.000 E(NOE )=64.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.591 E(kin)=56.372 temperature=3.541 | | Etotal =70.303 grad(E)=0.281 E(BOND)=45.338 E(ANGL)=25.520 | | E(DIHE)=13.179 E(IMPR)=4.288 E(VDW )=36.080 E(ELEC)=69.159 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1917.128 E(kin)=7969.233 temperature=500.568 | | Etotal =-9886.360 grad(E)=35.611 E(BOND)=2523.889 E(ANGL)=2287.629 | | E(DIHE)=1930.250 E(IMPR)=195.562 E(VDW )=389.532 E(ELEC)=-17300.740 | | E(HARM)=0.000 E(CDIH)=20.115 E(NCS )=0.000 E(NOE )=67.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=596.236 E(kin)=56.790 temperature=3.567 | | Etotal =589.270 grad(E)=0.795 E(BOND)=103.545 E(ANGL)=44.833 | | E(DIHE)=96.540 E(IMPR)=13.716 E(VDW )=115.931 E(ELEC)=379.243 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=10.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2403.429 E(kin)=7968.939 temperature=500.550 | | Etotal =-10372.367 grad(E)=34.678 E(BOND)=2457.014 E(ANGL)=2279.279 | | E(DIHE)=1861.139 E(IMPR)=201.611 E(VDW )=268.255 E(ELEC)=-17521.787 | | E(HARM)=0.000 E(CDIH)=17.371 E(NCS )=0.000 E(NOE )=64.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2354.748 E(kin)=7969.663 temperature=500.595 | | Etotal =-10324.411 grad(E)=35.015 E(BOND)=2444.780 E(ANGL)=2287.713 | | E(DIHE)=1853.571 E(IMPR)=207.981 E(VDW )=274.768 E(ELEC)=-17472.172 | | E(HARM)=0.000 E(CDIH)=21.562 E(NCS )=0.000 E(NOE )=57.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.471 E(kin)=49.265 temperature=3.094 | | Etotal =60.480 grad(E)=0.230 E(BOND)=36.634 E(ANGL)=35.049 | | E(DIHE)=7.588 E(IMPR)=7.621 E(VDW )=29.824 E(ELEC)=46.849 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1932.218 E(kin)=7969.247 temperature=500.569 | | Etotal =-9901.466 grad(E)=35.590 E(BOND)=2521.161 E(ANGL)=2287.632 | | E(DIHE)=1927.606 E(IMPR)=195.990 E(VDW )=385.574 E(ELEC)=-17306.651 | | E(HARM)=0.000 E(CDIH)=20.165 E(NCS )=0.000 E(NOE )=67.058 | | 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 1450 steps ----------------------- | E(kin)+E(total)=591.328 E(kin)=56.548 temperature=3.552 | | Etotal =584.620 grad(E)=0.790 E(BOND)=102.988 E(ANGL)=44.531 | | E(DIHE)=95.898 E(IMPR)=13.740 E(VDW )=115.956 E(ELEC)=374.059 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=10.443 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2349.068 E(kin)=7945.016 temperature=499.047 | | Etotal =-10294.084 grad(E)=35.095 E(BOND)=2491.824 E(ANGL)=2275.606 | | E(DIHE)=1873.258 E(IMPR)=202.072 E(VDW )=182.414 E(ELEC)=-17416.934 | | E(HARM)=0.000 E(CDIH)=23.685 E(NCS )=0.000 E(NOE )=73.993 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2409.864 E(kin)=7953.541 temperature=499.582 | | Etotal =-10363.405 grad(E)=34.991 E(BOND)=2440.143 E(ANGL)=2263.153 | | E(DIHE)=1866.862 E(IMPR)=202.957 E(VDW )=222.068 E(ELEC)=-17445.956 | | E(HARM)=0.000 E(CDIH)=22.287 E(NCS )=0.000 E(NOE )=65.081 | | 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)=17.611 E(kin)=34.926 temperature=2.194 | | Etotal =45.442 grad(E)=0.261 E(BOND)=34.740 E(ANGL)=34.950 | | E(DIHE)=8.234 E(IMPR)=3.389 E(VDW )=26.262 E(ELEC)=39.936 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=6.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1948.140 E(kin)=7968.724 temperature=500.536 | | Etotal =-9916.864 grad(E)=35.570 E(BOND)=2518.460 E(ANGL)=2286.816 | | E(DIHE)=1925.581 E(IMPR)=196.223 E(VDW )=380.124 E(ELEC)=-17311.295 | | E(HARM)=0.000 E(CDIH)=20.235 E(NCS )=0.000 E(NOE )=66.992 | | E(COUP)=0.000 E(CARB)=0.000 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)=587.686 E(kin)=56.033 temperature=3.520 | | Etotal =580.803 grad(E)=0.785 E(BOND)=102.493 E(ANGL)=44.463 | | E(DIHE)=94.926 E(IMPR)=13.581 E(VDW )=117.822 E(ELEC)=368.693 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=10.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2417.982 E(kin)=7936.534 temperature=498.514 | | Etotal =-10354.516 grad(E)=35.200 E(BOND)=2488.542 E(ANGL)=2317.701 | | E(DIHE)=1848.428 E(IMPR)=200.548 E(VDW )=223.227 E(ELEC)=-17517.027 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=71.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.693 E(kin)=7970.188 temperature=500.628 | | Etotal =-10355.881 grad(E)=34.920 E(BOND)=2445.418 E(ANGL)=2242.318 | | E(DIHE)=1862.574 E(IMPR)=199.090 E(VDW )=259.863 E(ELEC)=-17457.472 | | E(HARM)=0.000 E(CDIH)=21.430 E(NCS )=0.000 E(NOE )=70.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.269 E(kin)=55.171 temperature=3.465 | | Etotal =64.003 grad(E)=0.412 E(BOND)=41.699 E(ANGL)=41.063 | | E(DIHE)=6.770 E(IMPR)=5.980 E(VDW )=37.651 E(ELEC)=61.444 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=8.034 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1962.254 E(kin)=7968.771 temperature=500.539 | | Etotal =-9931.025 grad(E)=35.550 E(BOND)=2516.104 E(ANGL)=2285.381 | | E(DIHE)=1923.548 E(IMPR)=196.315 E(VDW )=376.245 E(ELEC)=-17316.010 | | E(HARM)=0.000 E(CDIH)=20.274 E(NCS )=0.000 E(NOE )=67.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=583.310 E(kin)=56.006 temperature=3.518 | | Etotal =576.714 grad(E)=0.785 E(BOND)=101.924 E(ANGL)=45.049 | | E(DIHE)=94.052 E(IMPR)=13.413 E(VDW )=118.032 E(ELEC)=363.783 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=10.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2415.359 E(kin)=8011.478 temperature=503.221 | | Etotal =-10426.836 grad(E)=34.528 E(BOND)=2416.572 E(ANGL)=2231.814 | | E(DIHE)=1856.785 E(IMPR)=193.263 E(VDW )=210.651 E(ELEC)=-17436.916 | | E(HARM)=0.000 E(CDIH)=23.332 E(NCS )=0.000 E(NOE )=77.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2413.552 E(kin)=7960.583 temperature=500.025 | | Etotal =-10374.134 grad(E)=34.790 E(BOND)=2439.120 E(ANGL)=2268.899 | | E(DIHE)=1857.657 E(IMPR)=195.493 E(VDW )=183.604 E(ELEC)=-17410.529 | | E(HARM)=0.000 E(CDIH)=21.221 E(NCS )=0.000 E(NOE )=70.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.250 E(kin)=35.155 temperature=2.208 | | Etotal =39.376 grad(E)=0.259 E(BOND)=48.239 E(ANGL)=42.098 | | E(DIHE)=5.776 E(IMPR)=6.411 E(VDW )=21.921 E(ELEC)=30.280 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1976.357 E(kin)=7968.515 temperature=500.523 | | Etotal =-9944.873 grad(E)=35.526 E(BOND)=2513.698 E(ANGL)=2284.866 | | E(DIHE)=1921.489 E(IMPR)=196.289 E(VDW )=370.225 E(ELEC)=-17318.964 | | E(HARM)=0.000 E(CDIH)=20.304 E(NCS )=0.000 E(NOE )=67.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=579.477 E(kin)=55.491 temperature=3.486 | | Etotal =572.886 grad(E)=0.785 E(BOND)=101.568 E(ANGL)=45.051 | | E(DIHE)=93.283 E(IMPR)=13.251 E(VDW )=120.973 E(ELEC)=358.472 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=10.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2412.866 E(kin)=7950.543 temperature=499.394 | | Etotal =-10363.409 grad(E)=34.864 E(BOND)=2418.335 E(ANGL)=2303.736 | | E(DIHE)=1858.698 E(IMPR)=226.972 E(VDW )=264.710 E(ELEC)=-17510.390 | | E(HARM)=0.000 E(CDIH)=9.798 E(NCS )=0.000 E(NOE )=64.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2394.085 E(kin)=7959.863 temperature=499.979 | | Etotal =-10353.948 grad(E)=34.842 E(BOND)=2434.724 E(ANGL)=2266.879 | | E(DIHE)=1855.343 E(IMPR)=200.156 E(VDW )=206.082 E(ELEC)=-17405.574 | | E(HARM)=0.000 E(CDIH)=19.051 E(NCS )=0.000 E(NOE )=69.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.218 E(kin)=30.603 temperature=1.922 | | Etotal =32.552 grad(E)=0.188 E(BOND)=41.739 E(ANGL)=28.977 | | E(DIHE)=5.780 E(IMPR)=10.133 E(VDW )=32.416 E(ELEC)=75.281 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1989.016 E(kin)=7968.253 temperature=500.506 | | Etotal =-9957.269 grad(E)=35.505 E(BOND)=2511.305 E(ANGL)=2284.321 | | E(DIHE)=1919.485 E(IMPR)=196.406 E(VDW )=365.251 E(ELEC)=-17321.589 | | E(HARM)=0.000 E(CDIH)=20.266 E(NCS )=0.000 E(NOE )=67.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=575.111 E(kin)=54.923 temperature=3.450 | | Etotal =568.509 grad(E)=0.782 E(BOND)=101.190 E(ANGL)=44.755 | | E(DIHE)=92.562 E(IMPR)=13.184 E(VDW )=122.534 E(ELEC)=353.553 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=10.091 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2381.140 E(kin)=7917.011 temperature=497.288 | | Etotal =-10298.151 grad(E)=35.260 E(BOND)=2477.465 E(ANGL)=2257.535 | | E(DIHE)=1840.129 E(IMPR)=202.940 E(VDW )=182.593 E(ELEC)=-17349.379 | | E(HARM)=0.000 E(CDIH)=23.523 E(NCS )=0.000 E(NOE )=67.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2377.129 E(kin)=7955.689 temperature=499.717 | | Etotal =-10332.819 grad(E)=34.873 E(BOND)=2446.559 E(ANGL)=2293.160 | | E(DIHE)=1846.585 E(IMPR)=211.120 E(VDW )=225.009 E(ELEC)=-17450.150 | | E(HARM)=0.000 E(CDIH)=23.208 E(NCS )=0.000 E(NOE )=71.689 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.623 E(kin)=35.777 temperature=2.247 | | Etotal =37.090 grad(E)=0.204 E(BOND)=46.787 E(ANGL)=38.326 | | E(DIHE)=5.738 E(IMPR)=8.211 E(VDW )=22.230 E(ELEC)=43.834 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2000.431 E(kin)=7967.883 temperature=500.483 | | Etotal =-9968.314 grad(E)=35.486 E(BOND)=2509.401 E(ANGL)=2284.581 | | E(DIHE)=1917.341 E(IMPR)=196.839 E(VDW )=361.126 E(ELEC)=-17325.370 | | E(HARM)=0.000 E(CDIH)=20.352 E(NCS )=0.000 E(NOE )=67.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=570.383 E(kin)=54.497 temperature=3.423 | | Etotal =563.705 grad(E)=0.779 E(BOND)=100.610 E(ANGL)=44.604 | | E(DIHE)=92.024 E(IMPR)=13.299 E(VDW )=123.081 E(ELEC)=349.073 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=10.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2410.483 E(kin)=7897.201 temperature=496.043 | | Etotal =-10307.684 grad(E)=35.438 E(BOND)=2503.223 E(ANGL)=2252.063 | | E(DIHE)=1848.672 E(IMPR)=198.415 E(VDW )=164.530 E(ELEC)=-17355.403 | | E(HARM)=0.000 E(CDIH)=31.841 E(NCS )=0.000 E(NOE )=48.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2380.947 E(kin)=7963.904 temperature=500.233 | | Etotal =-10344.851 grad(E)=34.952 E(BOND)=2448.343 E(ANGL)=2268.695 | | E(DIHE)=1841.435 E(IMPR)=206.936 E(VDW )=151.415 E(ELEC)=-17355.614 | | E(HARM)=0.000 E(CDIH)=24.727 E(NCS )=0.000 E(NOE )=69.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.112 E(kin)=40.922 temperature=2.570 | | Etotal =50.727 grad(E)=0.256 E(BOND)=42.512 E(ANGL)=41.812 | | E(DIHE)=9.001 E(IMPR)=4.864 E(VDW )=29.684 E(ELEC)=36.363 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2011.303 E(kin)=7967.770 temperature=500.476 | | Etotal =-9979.073 grad(E)=35.471 E(BOND)=2507.656 E(ANGL)=2284.127 | | E(DIHE)=1915.172 E(IMPR)=197.128 E(VDW )=355.134 E(ELEC)=-17326.234 | | E(HARM)=0.000 E(CDIH)=20.477 E(NCS )=0.000 E(NOE )=67.467 | | 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 1750 steps ----------------------- | E(kin)+E(total)=565.763 E(kin)=54.161 temperature=3.402 | | Etotal =559.189 grad(E)=0.774 E(BOND)=99.941 E(ANGL)=44.605 | | E(DIHE)=91.590 E(IMPR)=13.241 E(VDW )=126.341 E(ELEC)=344.142 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=9.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2435.841 E(kin)=7972.681 temperature=500.785 | | Etotal =-10408.522 grad(E)=34.894 E(BOND)=2388.719 E(ANGL)=2297.471 | | E(DIHE)=1852.763 E(IMPR)=192.360 E(VDW )=232.559 E(ELEC)=-17462.825 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=78.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2414.686 E(kin)=7963.982 temperature=500.238 | | Etotal =-10378.669 grad(E)=34.950 E(BOND)=2446.191 E(ANGL)=2251.754 | | E(DIHE)=1851.733 E(IMPR)=191.958 E(VDW )=194.052 E(ELEC)=-17399.388 | | E(HARM)=0.000 E(CDIH)=19.155 E(NCS )=0.000 E(NOE )=65.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.914 E(kin)=47.285 temperature=2.970 | | Etotal =52.450 grad(E)=0.351 E(BOND)=49.885 E(ANGL)=40.005 | | E(DIHE)=8.167 E(IMPR)=6.284 E(VDW )=22.738 E(ELEC)=44.277 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=7.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2022.508 E(kin)=7967.665 temperature=500.469 | | Etotal =-9990.172 grad(E)=35.457 E(BOND)=2505.949 E(ANGL)=2283.228 | | E(DIHE)=1913.410 E(IMPR)=196.984 E(VDW )=350.660 E(ELEC)=-17328.266 | | E(HARM)=0.000 E(CDIH)=20.440 E(NCS )=0.000 E(NOE )=67.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=561.787 E(kin)=53.985 temperature=3.391 | | Etotal =555.334 grad(E)=0.770 E(BOND)=99.408 E(ANGL)=44.801 | | E(DIHE)=90.919 E(IMPR)=13.125 E(VDW )=127.412 E(ELEC)=339.621 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=9.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2353.266 E(kin)=7956.710 temperature=499.781 | | Etotal =-10309.976 grad(E)=35.105 E(BOND)=2472.254 E(ANGL)=2219.995 | | E(DIHE)=1862.322 E(IMPR)=190.744 E(VDW )=133.643 E(ELEC)=-17279.586 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=74.114 | | 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)=-2419.164 E(kin)=7950.590 temperature=499.397 | | Etotal =-10369.755 grad(E)=34.922 E(BOND)=2450.356 E(ANGL)=2261.766 | | E(DIHE)=1862.396 E(IMPR)=192.906 E(VDW )=227.671 E(ELEC)=-17454.950 | | E(HARM)=0.000 E(CDIH)=18.750 E(NCS )=0.000 E(NOE )=71.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.246 E(kin)=39.207 temperature=2.463 | | Etotal =60.856 grad(E)=0.274 E(BOND)=43.611 E(ANGL)=28.287 | | E(DIHE)=9.245 E(IMPR)=7.239 E(VDW )=45.624 E(ELEC)=96.688 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=10.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2033.228 E(kin)=7967.203 temperature=500.440 | | Etotal =-10000.431 grad(E)=35.442 E(BOND)=2504.447 E(ANGL)=2282.647 | | E(DIHE)=1912.031 E(IMPR)=196.874 E(VDW )=347.336 E(ELEC)=-17331.690 | | E(HARM)=0.000 E(CDIH)=20.395 E(NCS )=0.000 E(NOE )=67.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=557.909 E(kin)=53.711 temperature=3.374 | | Etotal =551.316 grad(E)=0.766 E(BOND)=98.730 E(ANGL)=44.572 | | E(DIHE)=90.075 E(IMPR)=13.018 E(VDW )=127.472 E(ELEC)=336.006 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=9.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2375.563 E(kin)=8032.395 temperature=504.535 | | Etotal =-10407.959 grad(E)=35.008 E(BOND)=2457.937 E(ANGL)=2255.720 | | E(DIHE)=1864.758 E(IMPR)=199.484 E(VDW )=160.650 E(ELEC)=-17426.892 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=63.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2387.966 E(kin)=7964.268 temperature=500.256 | | Etotal =-10352.234 grad(E)=34.963 E(BOND)=2444.260 E(ANGL)=2278.009 | | E(DIHE)=1862.484 E(IMPR)=195.674 E(VDW )=160.292 E(ELEC)=-17381.106 | | E(HARM)=0.000 E(CDIH)=21.060 E(NCS )=0.000 E(NOE )=67.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.446 E(kin)=37.522 temperature=2.357 | | Etotal =40.869 grad(E)=0.145 E(BOND)=37.753 E(ANGL)=27.713 | | E(DIHE)=8.478 E(IMPR)=6.064 E(VDW )=49.776 E(ELEC)=37.054 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=8.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2042.564 E(kin)=7967.126 temperature=500.436 | | Etotal =-10009.689 grad(E)=35.430 E(BOND)=2502.863 E(ANGL)=2282.525 | | E(DIHE)=1910.727 E(IMPR)=196.842 E(VDW )=342.413 E(ELEC)=-17332.990 | | E(HARM)=0.000 E(CDIH)=20.412 E(NCS )=0.000 E(NOE )=67.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=553.457 E(kin)=53.350 temperature=3.351 | | Etotal =546.961 grad(E)=0.760 E(BOND)=98.089 E(ANGL)=44.217 | | E(DIHE)=89.246 E(IMPR)=12.885 E(VDW )=129.549 E(ELEC)=331.704 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=9.922 | | 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 645022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2374.114 E(kin)=7902.446 temperature=496.373 | | Etotal =-10276.560 grad(E)=34.872 E(BOND)=2461.192 E(ANGL)=2268.970 | | E(DIHE)=1890.092 E(IMPR)=189.193 E(VDW )=307.627 E(ELEC)=-17473.177 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=62.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2436.520 E(kin)=7956.511 temperature=499.769 | | Etotal =-10393.030 grad(E)=34.879 E(BOND)=2445.781 E(ANGL)=2254.387 | | E(DIHE)=1872.811 E(IMPR)=192.055 E(VDW )=199.860 E(ELEC)=-17431.314 | | E(HARM)=0.000 E(CDIH)=16.863 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.815 E(kin)=44.300 temperature=2.783 | | Etotal =54.785 grad(E)=0.204 E(BOND)=43.876 E(ANGL)=27.358 | | E(DIHE)=9.346 E(IMPR)=2.664 E(VDW )=42.420 E(ELEC)=32.505 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2052.665 E(kin)=7966.854 temperature=500.419 | | Etotal =-10019.519 grad(E)=35.416 E(BOND)=2501.399 E(ANGL)=2281.804 | | E(DIHE)=1909.755 E(IMPR)=196.720 E(VDW )=338.758 E(ELEC)=-17335.511 | | E(HARM)=0.000 E(CDIH)=20.321 E(NCS )=0.000 E(NOE )=67.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=549.875 E(kin)=53.163 temperature=3.339 | | Etotal =543.363 grad(E)=0.756 E(BOND)=97.496 E(ANGL)=44.090 | | E(DIHE)=88.310 E(IMPR)=12.748 E(VDW )=130.025 E(ELEC)=327.834 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=10.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2385.006 E(kin)=7959.500 temperature=499.957 | | Etotal =-10344.506 grad(E)=34.911 E(BOND)=2435.610 E(ANGL)=2275.273 | | E(DIHE)=1882.062 E(IMPR)=208.764 E(VDW )=196.844 E(ELEC)=-17406.814 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=49.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2373.751 E(kin)=7963.500 temperature=500.208 | | Etotal =-10337.250 grad(E)=34.937 E(BOND)=2449.131 E(ANGL)=2284.030 | | E(DIHE)=1882.520 E(IMPR)=199.739 E(VDW )=272.491 E(ELEC)=-17501.898 | | E(HARM)=0.000 E(CDIH)=20.547 E(NCS )=0.000 E(NOE )=56.188 | | 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)=23.140 E(kin)=36.950 temperature=2.321 | | Etotal =40.650 grad(E)=0.185 E(BOND)=35.657 E(ANGL)=28.937 | | E(DIHE)=8.061 E(IMPR)=6.926 E(VDW )=23.961 E(ELEC)=44.986 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=4.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2060.692 E(kin)=7966.770 temperature=500.413 | | Etotal =-10027.462 grad(E)=35.404 E(BOND)=2500.092 E(ANGL)=2281.860 | | E(DIHE)=1909.074 E(IMPR)=196.795 E(VDW )=337.102 E(ELEC)=-17339.671 | | E(HARM)=0.000 E(CDIH)=20.327 E(NCS )=0.000 E(NOE )=66.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=545.279 E(kin)=52.821 temperature=3.318 | | Etotal =538.855 grad(E)=0.751 E(BOND)=96.779 E(ANGL)=43.777 | | E(DIHE)=87.312 E(IMPR)=12.644 E(VDW )=128.861 E(ELEC)=324.829 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=10.067 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5341 SELRPN: 0 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.00703 -0.01499 0.04852 ang. mom. [amu A/ps] : -48266.91261 214264.12096 -50706.47145 kin. ener. [Kcal/mol] : 0.83885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 14429 exclusions, 5050 interactions(1-4) and 9379 GB exclusions NBONDS: found 646068 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)=-986.399 E(kin)=8000.886 temperature=502.556 | | Etotal =-8987.285 grad(E)=34.394 E(BOND)=2388.020 E(ANGL)=2341.871 | | E(DIHE)=3136.769 E(IMPR)=292.270 E(VDW )=196.844 E(ELEC)=-17406.814 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=49.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1153.464 E(kin)=8072.428 temperature=507.050 | | Etotal =-9225.892 grad(E)=35.202 E(BOND)=2498.923 E(ANGL)=2219.774 | | E(DIHE)=2948.971 E(IMPR)=243.079 E(VDW )=193.836 E(ELEC)=-17408.080 | | E(HARM)=0.000 E(CDIH)=21.948 E(NCS )=0.000 E(NOE )=55.657 | | 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)=-1050.786 E(kin)=7985.269 temperature=501.575 | | Etotal =-9036.054 grad(E)=35.582 E(BOND)=2487.172 E(ANGL)=2335.275 | | E(DIHE)=2998.228 E(IMPR)=252.304 E(VDW )=213.294 E(ELEC)=-17407.840 | | E(HARM)=0.000 E(CDIH)=22.110 E(NCS )=0.000 E(NOE )=63.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.845 E(kin)=76.210 temperature=4.787 | | Etotal =96.669 grad(E)=0.562 E(BOND)=62.387 E(ANGL)=52.888 | | E(DIHE)=50.420 E(IMPR)=13.378 E(VDW )=16.673 E(ELEC)=56.326 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=6.311 | | 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 646096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1163.157 E(kin)=8011.084 temperature=503.197 | | Etotal =-9174.241 grad(E)=35.202 E(BOND)=2391.374 E(ANGL)=2251.737 | | E(DIHE)=2948.860 E(IMPR)=250.005 E(VDW )=289.823 E(ELEC)=-17418.257 | | E(HARM)=0.000 E(CDIH)=19.634 E(NCS )=0.000 E(NOE )=92.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1208.818 E(kin)=7959.465 temperature=499.954 | | Etotal =-9168.283 grad(E)=35.423 E(BOND)=2481.598 E(ANGL)=2321.705 | | E(DIHE)=2935.359 E(IMPR)=237.092 E(VDW )=217.740 E(ELEC)=-17454.026 | | E(HARM)=0.000 E(CDIH)=14.821 E(NCS )=0.000 E(NOE )=77.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.655 E(kin)=57.925 temperature=3.638 | | Etotal =62.997 grad(E)=0.397 E(BOND)=47.335 E(ANGL)=45.298 | | E(DIHE)=11.984 E(IMPR)=6.106 E(VDW )=49.086 E(ELEC)=36.626 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=8.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1129.802 E(kin)=7972.367 temperature=500.765 | | Etotal =-9102.168 grad(E)=35.503 E(BOND)=2484.385 E(ANGL)=2328.490 | | E(DIHE)=2966.793 E(IMPR)=244.698 E(VDW )=215.517 E(ELEC)=-17430.933 | | E(HARM)=0.000 E(CDIH)=18.465 E(NCS )=0.000 E(NOE )=70.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=89.567 E(kin)=68.906 temperature=4.328 | | Etotal =105.014 grad(E)=0.493 E(BOND)=55.445 E(ANGL)=49.704 | | E(DIHE)=48.281 E(IMPR)=12.883 E(VDW )=36.724 E(ELEC)=52.824 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=10.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1270.359 E(kin)=8008.800 temperature=503.053 | | Etotal =-9279.159 grad(E)=35.464 E(BOND)=2423.299 E(ANGL)=2244.175 | | E(DIHE)=2935.194 E(IMPR)=244.412 E(VDW )=198.327 E(ELEC)=-17421.566 | | E(HARM)=0.000 E(CDIH)=24.868 E(NCS )=0.000 E(NOE )=72.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1174.527 E(kin)=7974.566 temperature=500.903 | | Etotal =-9149.094 grad(E)=35.587 E(BOND)=2496.015 E(ANGL)=2286.433 | | E(DIHE)=2934.541 E(IMPR)=240.249 E(VDW )=246.118 E(ELEC)=-17445.071 | | E(HARM)=0.000 E(CDIH)=18.170 E(NCS )=0.000 E(NOE )=74.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.473 E(kin)=45.316 temperature=2.846 | | Etotal =65.367 grad(E)=0.291 E(BOND)=51.759 E(ANGL)=32.207 | | E(DIHE)=7.640 E(IMPR)=7.717 E(VDW )=49.691 E(ELEC)=46.113 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=8.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1144.710 E(kin)=7973.100 temperature=500.811 | | Etotal =-9117.810 grad(E)=35.531 E(BOND)=2488.262 E(ANGL)=2314.471 | | E(DIHE)=2956.042 E(IMPR)=243.215 E(VDW )=225.717 E(ELEC)=-17435.645 | | E(HARM)=0.000 E(CDIH)=18.367 E(NCS )=0.000 E(NOE )=71.761 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=78.525 E(kin)=62.056 temperature=3.898 | | Etotal =96.258 grad(E)=0.438 E(BOND)=54.521 E(ANGL)=48.845 | | E(DIHE)=42.481 E(IMPR)=11.615 E(VDW )=43.935 E(ELEC)=51.122 | | E(HARM)=0.000 E(CDIH)=5.516 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 | ------------------------------------------------------------------------------- NBONDS: found 646367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1164.522 E(kin)=8019.829 temperature=503.746 | | Etotal =-9184.351 grad(E)=35.789 E(BOND)=2461.410 E(ANGL)=2225.594 | | E(DIHE)=2935.464 E(IMPR)=233.355 E(VDW )=232.295 E(ELEC)=-17373.264 | | E(HARM)=0.000 E(CDIH)=24.406 E(NCS )=0.000 E(NOE )=76.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1271.686 E(kin)=7948.014 temperature=499.235 | | Etotal =-9219.700 grad(E)=35.503 E(BOND)=2491.779 E(ANGL)=2290.567 | | E(DIHE)=2920.037 E(IMPR)=234.537 E(VDW )=206.153 E(ELEC)=-17455.684 | | E(HARM)=0.000 E(CDIH)=20.292 E(NCS )=0.000 E(NOE )=72.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.023 E(kin)=58.839 temperature=3.696 | | Etotal =77.431 grad(E)=0.210 E(BOND)=52.076 E(ANGL)=31.547 | | E(DIHE)=10.645 E(IMPR)=4.552 E(VDW )=23.661 E(ELEC)=43.182 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=3.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1176.454 E(kin)=7966.828 temperature=500.417 | | Etotal =-9143.283 grad(E)=35.524 E(BOND)=2489.141 E(ANGL)=2308.495 | | E(DIHE)=2947.041 E(IMPR)=241.046 E(VDW )=220.826 E(ELEC)=-17440.655 | | E(HARM)=0.000 E(CDIH)=18.848 E(NCS )=0.000 E(NOE )=71.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.688 E(kin)=62.223 temperature=3.908 | | Etotal =101.954 grad(E)=0.394 E(BOND)=53.941 E(ANGL)=46.318 | | E(DIHE)=40.310 E(IMPR)=10.976 E(VDW )=40.736 E(ELEC)=50.016 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=8.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.02926 0.02435 0.01497 ang. mom. [amu A/ps] : 134339.69806 -5497.40861 204689.23451 kin. ener. [Kcal/mol] : 0.53377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-1462.132 E(kin)=7617.620 temperature=478.482 | | Etotal =-9079.752 grad(E)=35.267 E(BOND)=2411.362 E(ANGL)=2286.899 | | E(DIHE)=2935.464 E(IMPR)=326.697 E(VDW )=232.295 E(ELEC)=-17373.264 | | E(HARM)=0.000 E(CDIH)=24.406 E(NCS )=0.000 E(NOE )=76.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2028.735 E(kin)=7672.697 temperature=481.942 | | Etotal =-9701.432 grad(E)=34.554 E(BOND)=2424.351 E(ANGL)=2094.743 | | E(DIHE)=2882.543 E(IMPR)=272.724 E(VDW )=277.747 E(ELEC)=-17743.197 | | E(HARM)=0.000 E(CDIH)=20.760 E(NCS )=0.000 E(NOE )=68.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1779.564 E(kin)=7632.498 temperature=479.417 | | Etotal =-9412.063 grad(E)=35.066 E(BOND)=2481.706 E(ANGL)=2185.076 | | E(DIHE)=2900.405 E(IMPR)=277.548 E(VDW )=249.552 E(ELEC)=-17603.396 | | E(HARM)=0.000 E(CDIH)=18.600 E(NCS )=0.000 E(NOE )=78.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.657 E(kin)=66.404 temperature=4.171 | | Etotal =184.556 grad(E)=0.390 E(BOND)=67.482 E(ANGL)=54.578 | | E(DIHE)=18.076 E(IMPR)=13.883 E(VDW )=26.570 E(ELEC)=131.715 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2120.147 E(kin)=7578.440 temperature=476.021 | | Etotal =-9698.587 grad(E)=34.730 E(BOND)=2343.615 E(ANGL)=2175.864 | | E(DIHE)=2900.611 E(IMPR)=261.131 E(VDW )=283.243 E(ELEC)=-17755.485 | | E(HARM)=0.000 E(CDIH)=25.194 E(NCS )=0.000 E(NOE )=67.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2137.174 E(kin)=7572.653 temperature=475.658 | | Etotal =-9709.826 grad(E)=34.677 E(BOND)=2435.744 E(ANGL)=2146.034 | | E(DIHE)=2906.406 E(IMPR)=260.448 E(VDW )=228.338 E(ELEC)=-17777.901 | | E(HARM)=0.000 E(CDIH)=19.630 E(NCS )=0.000 E(NOE )=71.474 | | 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)=24.995 E(kin)=60.264 temperature=3.785 | | Etotal =50.561 grad(E)=0.274 E(BOND)=61.214 E(ANGL)=36.430 | | E(DIHE)=9.642 E(IMPR)=11.179 E(VDW )=37.383 E(ELEC)=56.552 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=5.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1958.369 E(kin)=7602.576 temperature=477.537 | | Etotal =-9560.944 grad(E)=34.872 E(BOND)=2458.725 E(ANGL)=2165.555 | | E(DIHE)=2903.406 E(IMPR)=268.998 E(VDW )=238.945 E(ELEC)=-17690.648 | | E(HARM)=0.000 E(CDIH)=19.115 E(NCS )=0.000 E(NOE )=74.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.363 E(kin)=70.114 temperature=4.404 | | Etotal =201.183 grad(E)=0.389 E(BOND)=68.400 E(ANGL)=50.339 | | E(DIHE)=14.794 E(IMPR)=15.230 E(VDW )=34.121 E(ELEC)=133.740 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2041.495 E(kin)=7551.220 temperature=474.312 | | Etotal =-9592.716 grad(E)=35.072 E(BOND)=2428.911 E(ANGL)=2139.283 | | E(DIHE)=2920.119 E(IMPR)=247.197 E(VDW )=370.118 E(ELEC)=-17791.416 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=74.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2065.983 E(kin)=7552.438 temperature=474.388 | | Etotal =-9618.421 grad(E)=34.796 E(BOND)=2448.858 E(ANGL)=2182.506 | | E(DIHE)=2902.380 E(IMPR)=266.413 E(VDW )=320.088 E(ELEC)=-17832.025 | | E(HARM)=0.000 E(CDIH)=19.269 E(NCS )=0.000 E(NOE )=74.089 | | 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)=35.907 E(kin)=55.870 temperature=3.509 | | Etotal =57.143 grad(E)=0.160 E(BOND)=43.468 E(ANGL)=45.441 | | E(DIHE)=15.192 E(IMPR)=9.518 E(VDW )=31.473 E(ELEC)=47.557 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=4.455 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1994.240 E(kin)=7585.863 temperature=476.488 | | Etotal =-9580.103 grad(E)=34.846 E(BOND)=2455.436 E(ANGL)=2171.205 | | E(DIHE)=2903.064 E(IMPR)=268.137 E(VDW )=265.993 E(ELEC)=-17737.774 | | E(HARM)=0.000 E(CDIH)=19.166 E(NCS )=0.000 E(NOE )=74.670 | | 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 150 steps ----------------------- | E(kin)+E(total)=190.431 E(kin)=69.831 temperature=4.386 | | Etotal =169.722 grad(E)=0.333 E(BOND)=61.405 E(ANGL)=49.411 | | E(DIHE)=14.936 E(IMPR)=13.650 E(VDW )=50.690 E(ELEC)=130.843 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=6.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2079.674 E(kin)=7574.084 temperature=475.748 | | Etotal =-9653.758 grad(E)=34.986 E(BOND)=2406.963 E(ANGL)=2145.919 | | E(DIHE)=2914.300 E(IMPR)=275.829 E(VDW )=338.433 E(ELEC)=-17841.770 | | E(HARM)=0.000 E(CDIH)=33.467 E(NCS )=0.000 E(NOE )=73.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2050.525 E(kin)=7567.384 temperature=475.327 | | Etotal =-9617.909 grad(E)=34.848 E(BOND)=2450.372 E(ANGL)=2134.070 | | E(DIHE)=2915.850 E(IMPR)=270.254 E(VDW )=310.170 E(ELEC)=-17787.248 | | E(HARM)=0.000 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=70.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.944 E(kin)=44.139 temperature=2.772 | | Etotal =46.465 grad(E)=0.216 E(BOND)=61.234 E(ANGL)=31.571 | | E(DIHE)=12.349 E(IMPR)=9.006 E(VDW )=25.924 E(ELEC)=52.922 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=6.138 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2008.311 E(kin)=7581.243 temperature=476.197 | | Etotal =-9589.555 grad(E)=34.847 E(BOND)=2454.170 E(ANGL)=2161.921 | | E(DIHE)=2906.260 E(IMPR)=268.666 E(VDW )=277.037 E(ELEC)=-17750.142 | | E(HARM)=0.000 E(CDIH)=18.832 E(NCS )=0.000 E(NOE )=73.701 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.924 E(kin)=64.872 temperature=4.075 | | Etotal =149.706 grad(E)=0.308 E(BOND)=61.401 E(ANGL)=48.362 | | E(DIHE)=15.365 E(IMPR)=12.683 E(VDW )=49.609 E(ELEC)=118.317 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=6.501 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.08959 0.02797 -0.04727 ang. mom. [amu A/ps] :-131199.81256 -21573.71856 -62335.71151 kin. ener. [Kcal/mol] : 3.52401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-2392.000 E(kin)=7137.793 temperature=448.343 | | Etotal =-9529.793 grad(E)=34.566 E(BOND)=2360.666 E(ANGL)=2205.849 | | E(DIHE)=2914.300 E(IMPR)=386.161 E(VDW )=338.433 E(ELEC)=-17841.770 | | E(HARM)=0.000 E(CDIH)=33.467 E(NCS )=0.000 E(NOE )=73.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2792.849 E(kin)=7150.490 temperature=449.141 | | Etotal =-9943.339 grad(E)=33.756 E(BOND)=2306.221 E(ANGL)=2045.925 | | E(DIHE)=2914.475 E(IMPR)=302.390 E(VDW )=267.037 E(ELEC)=-17873.261 | | E(HARM)=0.000 E(CDIH)=15.831 E(NCS )=0.000 E(NOE )=78.044 | | 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)=-2618.292 E(kin)=7212.734 temperature=453.050 | | Etotal =-9831.027 grad(E)=33.877 E(BOND)=2341.663 E(ANGL)=2108.748 | | E(DIHE)=2911.479 E(IMPR)=314.896 E(VDW )=235.392 E(ELEC)=-17825.114 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=62.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.636 E(kin)=44.742 temperature=2.810 | | Etotal =127.791 grad(E)=0.303 E(BOND)=47.411 E(ANGL)=44.140 | | E(DIHE)=10.032 E(IMPR)=28.978 E(VDW )=47.008 E(ELEC)=47.011 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2766.351 E(kin)=7186.694 temperature=451.415 | | Etotal =-9953.046 grad(E)=33.615 E(BOND)=2287.273 E(ANGL)=2080.688 | | E(DIHE)=2870.250 E(IMPR)=288.888 E(VDW )=246.575 E(ELEC)=-17820.662 | | E(HARM)=0.000 E(CDIH)=16.754 E(NCS )=0.000 E(NOE )=77.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2767.529 E(kin)=7161.199 temperature=449.813 | | Etotal =-9928.728 grad(E)=33.721 E(BOND)=2335.736 E(ANGL)=2057.774 | | E(DIHE)=2902.748 E(IMPR)=299.795 E(VDW )=290.532 E(ELEC)=-17901.483 | | E(HARM)=0.000 E(CDIH)=19.463 E(NCS )=0.000 E(NOE )=66.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.309 E(kin)=38.122 temperature=2.395 | | Etotal =41.759 grad(E)=0.175 E(BOND)=46.885 E(ANGL)=32.251 | | E(DIHE)=15.288 E(IMPR)=8.578 E(VDW )=29.227 E(ELEC)=54.465 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=8.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2692.911 E(kin)=7186.967 temperature=451.432 | | Etotal =-9879.877 grad(E)=33.799 E(BOND)=2338.699 E(ANGL)=2083.261 | | E(DIHE)=2907.113 E(IMPR)=307.346 E(VDW )=262.962 E(ELEC)=-17863.299 | | E(HARM)=0.000 E(CDIH)=19.502 E(NCS )=0.000 E(NOE )=64.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.179 E(kin)=48.903 temperature=3.072 | | Etotal =106.881 grad(E)=0.259 E(BOND)=47.242 E(ANGL)=46.301 | | E(DIHE)=13.647 E(IMPR)=22.664 E(VDW )=47.876 E(ELEC)=63.610 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=7.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2847.132 E(kin)=7188.449 temperature=451.525 | | Etotal =-10035.580 grad(E)=33.550 E(BOND)=2264.712 E(ANGL)=2010.543 | | E(DIHE)=2862.978 E(IMPR)=283.423 E(VDW )=187.253 E(ELEC)=-17721.369 | | E(HARM)=0.000 E(CDIH)=19.470 E(NCS )=0.000 E(NOE )=57.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2848.513 E(kin)=7174.595 temperature=450.655 | | Etotal =-10023.107 grad(E)=33.599 E(BOND)=2315.769 E(ANGL)=2054.735 | | E(DIHE)=2878.684 E(IMPR)=292.822 E(VDW )=188.259 E(ELEC)=-17841.558 | | E(HARM)=0.000 E(CDIH)=15.613 E(NCS )=0.000 E(NOE )=72.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.579 E(kin)=45.992 temperature=2.889 | | Etotal =44.029 grad(E)=0.224 E(BOND)=50.999 E(ANGL)=38.023 | | E(DIHE)=9.635 E(IMPR)=7.675 E(VDW )=27.151 E(ELEC)=42.791 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=8.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2744.778 E(kin)=7182.843 temperature=451.173 | | Etotal =-9927.621 grad(E)=33.732 E(BOND)=2331.056 E(ANGL)=2073.753 | | E(DIHE)=2897.637 E(IMPR)=302.504 E(VDW )=238.061 E(ELEC)=-17856.052 | | E(HARM)=0.000 E(CDIH)=18.205 E(NCS )=0.000 E(NOE )=67.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.508 E(kin)=48.306 temperature=3.034 | | Etotal =113.229 grad(E)=0.266 E(BOND)=49.716 E(ANGL)=45.738 | | E(DIHE)=18.295 E(IMPR)=20.223 E(VDW )=54.899 E(ELEC)=58.420 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=8.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2874.919 E(kin)=7179.840 temperature=450.984 | | Etotal =-10054.760 grad(E)=33.564 E(BOND)=2245.301 E(ANGL)=2009.802 | | E(DIHE)=2886.571 E(IMPR)=303.974 E(VDW )=226.927 E(ELEC)=-17812.650 | | E(HARM)=0.000 E(CDIH)=12.877 E(NCS )=0.000 E(NOE )=72.438 | | 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)=-2859.453 E(kin)=7167.781 temperature=450.227 | | Etotal =-10027.233 grad(E)=33.594 E(BOND)=2304.673 E(ANGL)=2055.380 | | E(DIHE)=2876.981 E(IMPR)=295.974 E(VDW )=224.106 E(ELEC)=-17864.292 | | E(HARM)=0.000 E(CDIH)=16.655 E(NCS )=0.000 E(NOE )=63.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.437 E(kin)=41.833 temperature=2.628 | | Etotal =44.114 grad(E)=0.231 E(BOND)=48.499 E(ANGL)=26.315 | | E(DIHE)=18.455 E(IMPR)=9.346 E(VDW )=41.029 E(ELEC)=61.635 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=4.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2773.447 E(kin)=7179.077 temperature=450.936 | | Etotal =-9952.524 grad(E)=33.698 E(BOND)=2324.460 E(ANGL)=2069.159 | | E(DIHE)=2892.473 E(IMPR)=300.872 E(VDW )=234.572 E(ELEC)=-17858.112 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=66.234 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.069 E(kin)=47.224 temperature=2.966 | | Etotal =109.373 grad(E)=0.264 E(BOND)=50.718 E(ANGL)=42.490 | | E(DIHE)=20.401 E(IMPR)=18.345 E(VDW )=52.133 E(ELEC)=59.348 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=8.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.03289 -0.00268 -0.01791 ang. mom. [amu A/ps] : -27364.72787 147946.11559-221948.31111 kin. ener. [Kcal/mol] : 0.44986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-3127.866 E(kin)=6793.418 temperature=426.712 | | Etotal =-9921.284 grad(E)=33.217 E(BOND)=2200.328 E(ANGL)=2066.661 | | E(DIHE)=2886.571 E(IMPR)=425.564 E(VDW )=226.927 E(ELEC)=-17812.650 | | E(HARM)=0.000 E(CDIH)=12.877 E(NCS )=0.000 E(NOE )=72.438 | | 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 649571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3511.812 E(kin)=6803.306 temperature=427.333 | | Etotal =-10315.118 grad(E)=32.578 E(BOND)=2138.049 E(ANGL)=1891.951 | | E(DIHE)=2888.009 E(IMPR)=345.092 E(VDW )=291.997 E(ELEC)=-17954.990 | | E(HARM)=0.000 E(CDIH)=19.462 E(NCS )=0.000 E(NOE )=65.312 | | 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)=-3393.762 E(kin)=6813.078 temperature=427.947 | | Etotal =-10206.840 grad(E)=32.835 E(BOND)=2222.674 E(ANGL)=1969.252 | | E(DIHE)=2890.751 E(IMPR)=341.266 E(VDW )=271.186 E(ELEC)=-17984.168 | | E(HARM)=0.000 E(CDIH)=16.904 E(NCS )=0.000 E(NOE )=65.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.282 E(kin)=52.070 temperature=3.271 | | Etotal =116.240 grad(E)=0.251 E(BOND)=48.501 E(ANGL)=34.332 | | E(DIHE)=7.552 E(IMPR)=31.102 E(VDW )=34.958 E(ELEC)=84.371 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=6.531 | | 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 649738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3631.713 E(kin)=6782.039 temperature=425.997 | | Etotal =-10413.753 grad(E)=32.745 E(BOND)=2177.013 E(ANGL)=1916.734 | | E(DIHE)=2903.566 E(IMPR)=314.405 E(VDW )=274.299 E(ELEC)=-18079.500 | | E(HARM)=0.000 E(CDIH)=23.807 E(NCS )=0.000 E(NOE )=55.921 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3563.214 E(kin)=6781.127 temperature=425.940 | | Etotal =-10344.341 grad(E)=32.628 E(BOND)=2207.122 E(ANGL)=1928.175 | | E(DIHE)=2908.324 E(IMPR)=314.398 E(VDW )=314.428 E(ELEC)=-18101.785 | | E(HARM)=0.000 E(CDIH)=17.236 E(NCS )=0.000 E(NOE )=67.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.788 E(kin)=27.250 temperature=1.712 | | Etotal =45.261 grad(E)=0.121 E(BOND)=51.080 E(ANGL)=31.043 | | E(DIHE)=8.914 E(IMPR)=12.041 E(VDW )=24.876 E(ELEC)=56.702 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=5.150 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3478.488 E(kin)=6797.102 temperature=426.943 | | Etotal =-10275.590 grad(E)=32.732 E(BOND)=2214.898 E(ANGL)=1948.713 | | E(DIHE)=2899.538 E(IMPR)=327.832 E(VDW )=292.807 E(ELEC)=-18042.977 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=66.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.393 E(kin)=44.521 temperature=2.796 | | Etotal =111.834 grad(E)=0.223 E(BOND)=50.410 E(ANGL)=38.640 | | E(DIHE)=12.060 E(IMPR)=27.141 E(VDW )=37.254 E(ELEC)=92.872 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=6.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3724.043 E(kin)=6763.023 temperature=424.803 | | Etotal =-10487.066 grad(E)=32.561 E(BOND)=2129.087 E(ANGL)=1939.773 | | E(DIHE)=2907.289 E(IMPR)=316.163 E(VDW )=282.419 E(ELEC)=-18138.856 | | E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=66.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3664.404 E(kin)=6777.323 temperature=425.701 | | Etotal =-10441.727 grad(E)=32.503 E(BOND)=2196.722 E(ANGL)=1928.382 | | E(DIHE)=2901.374 E(IMPR)=303.053 E(VDW )=291.916 E(ELEC)=-18147.705 | | E(HARM)=0.000 E(CDIH)=16.466 E(NCS )=0.000 E(NOE )=68.065 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.403 E(kin)=38.843 temperature=2.440 | | Etotal =45.940 grad(E)=0.189 E(BOND)=45.411 E(ANGL)=32.873 | | E(DIHE)=10.200 E(IMPR)=6.271 E(VDW )=20.737 E(ELEC)=44.574 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=6.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3540.460 E(kin)=6790.509 temperature=426.529 | | Etotal =-10330.969 grad(E)=32.655 E(BOND)=2208.839 E(ANGL)=1941.936 | | E(DIHE)=2900.150 E(IMPR)=319.572 E(VDW )=292.510 E(ELEC)=-18077.886 | | E(HARM)=0.000 E(CDIH)=16.869 E(NCS )=0.000 E(NOE )=67.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.451 E(kin)=43.718 temperature=2.746 | | Etotal =123.187 grad(E)=0.238 E(BOND)=49.547 E(ANGL)=38.045 | | E(DIHE)=11.506 E(IMPR)=25.311 E(VDW )=32.692 E(ELEC)=94.073 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=6.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3650.365 E(kin)=6813.779 temperature=427.991 | | Etotal =-10464.144 grad(E)=31.924 E(BOND)=2115.336 E(ANGL)=1933.029 | | E(DIHE)=2900.569 E(IMPR)=305.193 E(VDW )=324.909 E(ELEC)=-18121.153 | | E(HARM)=0.000 E(CDIH)=19.348 E(NCS )=0.000 E(NOE )=58.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3645.029 E(kin)=6756.209 temperature=424.375 | | Etotal =-10401.237 grad(E)=32.493 E(BOND)=2189.948 E(ANGL)=1940.965 | | E(DIHE)=2915.730 E(IMPR)=316.570 E(VDW )=320.455 E(ELEC)=-18162.298 | | E(HARM)=0.000 E(CDIH)=15.314 E(NCS )=0.000 E(NOE )=62.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.842 E(kin)=51.075 temperature=3.208 | | Etotal =56.432 grad(E)=0.371 E(BOND)=41.903 E(ANGL)=38.120 | | E(DIHE)=10.741 E(IMPR)=9.282 E(VDW )=17.914 E(ELEC)=37.889 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3566.602 E(kin)=6781.934 temperature=425.991 | | Etotal =-10348.536 grad(E)=32.615 E(BOND)=2204.116 E(ANGL)=1941.693 | | E(DIHE)=2904.045 E(IMPR)=318.822 E(VDW )=299.496 E(ELEC)=-18098.989 | | E(HARM)=0.000 E(CDIH)=16.480 E(NCS )=0.000 E(NOE )=65.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.784 E(kin)=48.023 temperature=3.016 | | Etotal =114.469 grad(E)=0.286 E(BOND)=48.447 E(ANGL)=38.066 | | E(DIHE)=13.178 E(IMPR)=22.443 E(VDW )=32.066 E(ELEC)=91.281 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.00861 0.07675 0.02508 ang. mom. [amu A/ps] :-105804.16364 131722.49372 -34878.27306 kin. ener. [Kcal/mol] : 2.10403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-3891.115 E(kin)=6438.624 temperature=404.426 | | Etotal =-10329.738 grad(E)=31.650 E(BOND)=2072.800 E(ANGL)=1987.893 | | E(DIHE)=2900.569 E(IMPR)=427.270 E(VDW )=324.909 E(ELEC)=-18121.153 | | E(HARM)=0.000 E(CDIH)=19.348 E(NCS )=0.000 E(NOE )=58.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4378.087 E(kin)=6379.061 temperature=400.685 | | Etotal =-10757.147 grad(E)=31.260 E(BOND)=2072.703 E(ANGL)=1854.589 | | E(DIHE)=2898.116 E(IMPR)=316.048 E(VDW )=255.679 E(ELEC)=-18232.874 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=63.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4186.825 E(kin)=6426.751 temperature=403.681 | | Etotal =-10613.576 grad(E)=31.468 E(BOND)=2147.989 E(ANGL)=1845.090 | | E(DIHE)=2909.590 E(IMPR)=339.101 E(VDW )=273.921 E(ELEC)=-18214.423 | | E(HARM)=0.000 E(CDIH)=15.534 E(NCS )=0.000 E(NOE )=69.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.338 E(kin)=48.756 temperature=3.063 | | Etotal =151.998 grad(E)=0.266 E(BOND)=37.919 E(ANGL)=45.810 | | E(DIHE)=8.320 E(IMPR)=30.349 E(VDW )=55.127 E(ELEC)=31.091 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=6.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4410.361 E(kin)=6295.287 temperature=395.423 | | Etotal =-10705.648 grad(E)=31.233 E(BOND)=2121.742 E(ANGL)=1833.764 | | E(DIHE)=2917.103 E(IMPR)=319.798 E(VDW )=313.879 E(ELEC)=-18296.358 | | E(HARM)=0.000 E(CDIH)=21.486 E(NCS )=0.000 E(NOE )=62.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4389.131 E(kin)=6370.211 temperature=400.129 | | Etotal =-10759.342 grad(E)=31.275 E(BOND)=2126.752 E(ANGL)=1811.088 | | E(DIHE)=2917.817 E(IMPR)=317.966 E(VDW )=278.579 E(ELEC)=-18293.125 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=65.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.180 E(kin)=29.914 temperature=1.879 | | Etotal =30.829 grad(E)=0.152 E(BOND)=31.073 E(ANGL)=33.886 | | E(DIHE)=6.652 E(IMPR)=14.199 E(VDW )=28.528 E(ELEC)=34.996 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=7.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4287.978 E(kin)=6398.481 temperature=401.905 | | Etotal =-10686.459 grad(E)=31.372 E(BOND)=2137.371 E(ANGL)=1828.089 | | E(DIHE)=2913.704 E(IMPR)=328.533 E(VDW )=276.250 E(ELEC)=-18253.774 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=67.749 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.992 E(kin)=49.348 temperature=3.100 | | Etotal =131.677 grad(E)=0.237 E(BOND)=36.255 E(ANGL)=43.731 | | E(DIHE)=8.582 E(IMPR)=25.943 E(VDW )=43.953 E(ELEC)=51.422 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=7.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4597.797 E(kin)=6435.121 temperature=404.206 | | Etotal =-11032.918 grad(E)=30.808 E(BOND)=2047.158 E(ANGL)=1765.561 | | E(DIHE)=2901.336 E(IMPR)=306.366 E(VDW )=404.881 E(ELEC)=-18549.068 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=77.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4509.423 E(kin)=6394.267 temperature=401.640 | | Etotal =-10903.689 grad(E)=31.160 E(BOND)=2119.848 E(ANGL)=1782.406 | | E(DIHE)=2913.587 E(IMPR)=321.097 E(VDW )=342.753 E(ELEC)=-18466.793 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=69.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.862 E(kin)=45.880 temperature=2.882 | | Etotal =74.646 grad(E)=0.295 E(BOND)=33.537 E(ANGL)=32.615 | | E(DIHE)=8.317 E(IMPR)=9.870 E(VDW )=34.206 E(ELEC)=72.488 | | E(HARM)=0.000 E(CDIH)=2.913 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4361.793 E(kin)=6397.076 temperature=401.817 | | Etotal =-10758.869 grad(E)=31.301 E(BOND)=2131.530 E(ANGL)=1812.861 | | E(DIHE)=2913.665 E(IMPR)=326.055 E(VDW )=298.418 E(ELEC)=-18324.781 | | E(HARM)=0.000 E(CDIH)=15.182 E(NCS )=0.000 E(NOE )=68.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.144 E(kin)=48.261 temperature=3.031 | | Etotal =154.606 grad(E)=0.277 E(BOND)=36.324 E(ANGL)=45.752 | | E(DIHE)=8.495 E(IMPR)=22.214 E(VDW )=51.582 E(ELEC)=116.611 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=8.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4579.298 E(kin)=6352.307 temperature=399.005 | | Etotal =-10931.606 grad(E)=31.406 E(BOND)=2107.479 E(ANGL)=1813.276 | | E(DIHE)=2884.328 E(IMPR)=324.184 E(VDW )=422.390 E(ELEC)=-18576.957 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=76.988 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4559.099 E(kin)=6365.319 temperature=399.822 | | Etotal =-10924.417 grad(E)=31.080 E(BOND)=2122.004 E(ANGL)=1772.292 | | E(DIHE)=2894.401 E(IMPR)=325.326 E(VDW )=393.229 E(ELEC)=-18513.542 | | E(HARM)=0.000 E(CDIH)=12.518 E(NCS )=0.000 E(NOE )=69.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.187 E(kin)=52.112 temperature=3.273 | | Etotal =59.537 grad(E)=0.387 E(BOND)=45.359 E(ANGL)=38.036 | | E(DIHE)=7.190 E(IMPR)=12.001 E(VDW )=25.313 E(ELEC)=46.336 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=8.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4411.119 E(kin)=6389.137 temperature=401.318 | | Etotal =-10800.256 grad(E)=31.246 E(BOND)=2129.148 E(ANGL)=1802.719 | | E(DIHE)=2908.849 E(IMPR)=325.873 E(VDW )=322.121 E(ELEC)=-18371.971 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=68.490 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.437 E(kin)=51.135 temperature=3.212 | | Etotal =154.765 grad(E)=0.323 E(BOND)=38.999 E(ANGL)=47.331 | | E(DIHE)=11.689 E(IMPR)=20.154 E(VDW )=61.977 E(ELEC)=131.970 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=8.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.01603 -0.05857 0.02196 ang. mom. [amu A/ps] :-110184.28915 -8432.59208-125663.12411 kin. ener. [Kcal/mol] : 1.33064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-4936.668 E(kin)=5852.410 temperature=367.605 | | Etotal =-10789.078 grad(E)=31.225 E(BOND)=2068.234 E(ANGL)=1865.374 | | E(DIHE)=2884.328 E(IMPR)=453.858 E(VDW )=422.390 E(ELEC)=-18576.957 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=76.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5303.584 E(kin)=6015.810 temperature=377.868 | | Etotal =-11319.393 grad(E)=30.558 E(BOND)=2013.822 E(ANGL)=1725.663 | | E(DIHE)=2890.256 E(IMPR)=307.987 E(VDW )=399.999 E(ELEC)=-18727.139 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=61.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5149.375 E(kin)=6018.732 temperature=378.052 | | Etotal =-11168.107 grad(E)=30.528 E(BOND)=2038.171 E(ANGL)=1730.783 | | E(DIHE)=2900.609 E(IMPR)=350.293 E(VDW )=369.162 E(ELEC)=-18636.920 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=67.851 | | 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)=122.610 E(kin)=49.223 temperature=3.092 | | Etotal =117.191 grad(E)=0.307 E(BOND)=42.547 E(ANGL)=36.502 | | E(DIHE)=10.556 E(IMPR)=26.613 E(VDW )=43.922 E(ELEC)=30.257 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=7.922 | | 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 657775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5518.282 E(kin)=5944.117 temperature=373.365 | | Etotal =-11462.400 grad(E)=30.335 E(BOND)=2057.132 E(ANGL)=1655.340 | | E(DIHE)=2896.769 E(IMPR)=322.502 E(VDW )=522.885 E(ELEC)=-18991.432 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=61.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5459.837 E(kin)=5994.487 temperature=376.529 | | Etotal =-11454.324 grad(E)=30.203 E(BOND)=2004.306 E(ANGL)=1688.262 | | E(DIHE)=2891.697 E(IMPR)=323.062 E(VDW )=409.058 E(ELEC)=-18850.723 | | E(HARM)=0.000 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=66.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.277 E(kin)=33.176 temperature=2.084 | | Etotal =49.633 grad(E)=0.180 E(BOND)=37.305 E(ANGL)=25.018 | | E(DIHE)=9.392 E(IMPR)=8.653 E(VDW )=42.722 E(ELEC)=54.438 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=5.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5304.606 E(kin)=6006.610 temperature=377.291 | | Etotal =-11311.216 grad(E)=30.365 E(BOND)=2021.238 E(ANGL)=1709.522 | | E(DIHE)=2896.153 E(IMPR)=336.677 E(VDW )=389.110 E(ELEC)=-18743.821 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=67.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.005 E(kin)=43.689 temperature=2.744 | | Etotal =169.052 grad(E)=0.300 E(BOND)=43.448 E(ANGL)=37.831 | | E(DIHE)=10.939 E(IMPR)=24.019 E(VDW )=47.698 E(ELEC)=115.618 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5493.939 E(kin)=6002.995 temperature=377.064 | | Etotal =-11496.934 grad(E)=30.222 E(BOND)=1983.858 E(ANGL)=1687.313 | | E(DIHE)=2907.297 E(IMPR)=312.313 E(VDW )=424.030 E(ELEC)=-18896.864 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=75.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5518.202 E(kin)=5968.637 temperature=374.905 | | Etotal =-11486.840 grad(E)=30.145 E(BOND)=2001.584 E(ANGL)=1672.892 | | E(DIHE)=2893.508 E(IMPR)=314.097 E(VDW )=482.897 E(ELEC)=-18937.406 | | E(HARM)=0.000 E(CDIH)=13.128 E(NCS )=0.000 E(NOE )=72.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.831 E(kin)=33.124 temperature=2.081 | | Etotal =37.327 grad(E)=0.182 E(BOND)=31.896 E(ANGL)=27.926 | | E(DIHE)=7.250 E(IMPR)=12.081 E(VDW )=34.050 E(ELEC)=56.995 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5375.805 E(kin)=5993.952 temperature=376.496 | | Etotal =-11369.757 grad(E)=30.292 E(BOND)=2014.687 E(ANGL)=1697.312 | | E(DIHE)=2895.271 E(IMPR)=329.151 E(VDW )=420.372 E(ELEC)=-18808.349 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=68.946 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.583 E(kin)=44.257 temperature=2.780 | | Etotal =162.391 grad(E)=0.286 E(BOND)=41.030 E(ANGL)=38.887 | | E(DIHE)=9.943 E(IMPR)=23.379 E(VDW )=62.112 E(ELEC)=135.360 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5602.563 E(kin)=5941.013 temperature=373.170 | | Etotal =-11543.577 grad(E)=30.131 E(BOND)=2006.552 E(ANGL)=1702.633 | | E(DIHE)=2896.218 E(IMPR)=312.811 E(VDW )=477.689 E(ELEC)=-19000.766 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=53.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5562.877 E(kin)=5982.353 temperature=375.767 | | Etotal =-11545.230 grad(E)=30.068 E(BOND)=1994.444 E(ANGL)=1676.423 | | E(DIHE)=2898.853 E(IMPR)=311.298 E(VDW )=465.840 E(ELEC)=-18969.975 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=65.472 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.128 E(kin)=31.358 temperature=1.970 | | Etotal =46.704 grad(E)=0.181 E(BOND)=36.895 E(ANGL)=33.122 | | E(DIHE)=5.607 E(IMPR)=9.116 E(VDW )=27.934 E(ELEC)=39.226 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=9.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5422.573 E(kin)=5991.053 temperature=376.313 | | Etotal =-11413.626 grad(E)=30.236 E(BOND)=2009.626 E(ANGL)=1692.090 | | E(DIHE)=2896.167 E(IMPR)=324.687 E(VDW )=431.739 E(ELEC)=-18848.756 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=68.078 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.263 E(kin)=41.714 temperature=2.620 | | Etotal =161.545 grad(E)=0.281 E(BOND)=40.984 E(ANGL)=38.604 | | E(DIHE)=9.187 E(IMPR)=22.146 E(VDW )=58.958 E(ELEC)=137.929 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=8.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.03299 -0.01902 0.00403 ang. mom. [amu A/ps] : -13333.49376 212550.49048 61914.04630 kin. ener. [Kcal/mol] : 0.46805 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-5689.006 E(kin)=5716.278 temperature=359.054 | | Etotal =-11405.283 grad(E)=30.042 E(BOND)=1969.958 E(ANGL)=1752.395 | | E(DIHE)=2896.218 E(IMPR)=437.936 E(VDW )=477.689 E(ELEC)=-19000.766 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=53.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6352.336 E(kin)=5591.496 temperature=351.216 | | Etotal =-11943.832 grad(E)=29.287 E(BOND)=1941.449 E(ANGL)=1549.873 | | E(DIHE)=2902.999 E(IMPR)=284.479 E(VDW )=560.222 E(ELEC)=-19265.961 | | E(HARM)=0.000 E(CDIH)=10.285 E(NCS )=0.000 E(NOE )=72.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6096.595 E(kin)=5651.522 temperature=354.987 | | Etotal =-11748.116 grad(E)=29.443 E(BOND)=1942.834 E(ANGL)=1601.040 | | E(DIHE)=2914.142 E(IMPR)=331.892 E(VDW )=470.011 E(ELEC)=-19085.644 | | E(HARM)=0.000 E(CDIH)=12.058 E(NCS )=0.000 E(NOE )=65.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.956 E(kin)=42.715 temperature=2.683 | | Etotal =150.523 grad(E)=0.269 E(BOND)=42.600 E(ANGL)=48.185 | | E(DIHE)=14.498 E(IMPR)=31.041 E(VDW )=35.706 E(ELEC)=98.807 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=7.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6404.497 E(kin)=5562.476 temperature=349.393 | | Etotal =-11966.974 grad(E)=29.124 E(BOND)=1944.136 E(ANGL)=1545.855 | | E(DIHE)=2906.024 E(IMPR)=315.227 E(VDW )=523.451 E(ELEC)=-19286.934 | | E(HARM)=0.000 E(CDIH)=16.027 E(NCS )=0.000 E(NOE )=69.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6398.696 E(kin)=5577.734 temperature=350.352 | | Etotal =-11976.429 grad(E)=29.080 E(BOND)=1913.792 E(ANGL)=1542.741 | | E(DIHE)=2899.793 E(IMPR)=310.183 E(VDW )=586.727 E(ELEC)=-19310.477 | | E(HARM)=0.000 E(CDIH)=12.856 E(NCS )=0.000 E(NOE )=67.953 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.500 E(kin)=24.009 temperature=1.508 | | Etotal =25.269 grad(E)=0.157 E(BOND)=32.667 E(ANGL)=24.741 | | E(DIHE)=7.704 E(IMPR)=11.972 E(VDW )=29.014 E(ELEC)=34.538 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=7.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6247.645 E(kin)=5614.628 temperature=352.669 | | Etotal =-11862.273 grad(E)=29.261 E(BOND)=1928.313 E(ANGL)=1571.890 | | E(DIHE)=2906.968 E(IMPR)=321.037 E(VDW )=528.369 E(ELEC)=-19198.060 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=66.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.348 E(kin)=50.613 temperature=3.179 | | Etotal =157.098 grad(E)=0.285 E(BOND)=40.642 E(ANGL)=48.131 | | E(DIHE)=13.647 E(IMPR)=25.909 E(VDW )=66.814 E(ELEC)=134.593 | | E(HARM)=0.000 E(CDIH)=2.519 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 664256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6398.674 E(kin)=5534.931 temperature=347.663 | | Etotal =-11933.605 grad(E)=29.088 E(BOND)=1958.917 E(ANGL)=1568.010 | | E(DIHE)=2890.439 E(IMPR)=307.626 E(VDW )=420.728 E(ELEC)=-19156.533 | | E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=63.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6426.234 E(kin)=5570.084 temperature=349.871 | | Etotal =-11996.318 grad(E)=28.997 E(BOND)=1908.444 E(ANGL)=1564.517 | | E(DIHE)=2897.737 E(IMPR)=309.074 E(VDW )=448.699 E(ELEC)=-19201.338 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=64.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.167 E(kin)=35.838 temperature=2.251 | | Etotal =40.389 grad(E)=0.197 E(BOND)=28.020 E(ANGL)=23.258 | | E(DIHE)=7.353 E(IMPR)=14.717 E(VDW )=31.716 E(ELEC)=41.712 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=6.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6307.175 E(kin)=5599.780 temperature=351.737 | | Etotal =-11906.955 grad(E)=29.173 E(BOND)=1921.690 E(ANGL)=1569.433 | | E(DIHE)=2903.891 E(IMPR)=317.050 E(VDW )=501.812 E(ELEC)=-19199.153 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=65.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.934 E(kin)=50.762 temperature=3.189 | | Etotal =144.878 grad(E)=0.288 E(BOND)=38.087 E(ANGL)=41.675 | | E(DIHE)=12.693 E(IMPR)=23.484 E(VDW )=68.716 E(ELEC)=112.513 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=7.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6451.905 E(kin)=5579.975 temperature=350.493 | | Etotal =-12031.879 grad(E)=28.741 E(BOND)=1911.345 E(ANGL)=1570.291 | | E(DIHE)=2900.662 E(IMPR)=297.382 E(VDW )=431.519 E(ELEC)=-19218.182 | | E(HARM)=0.000 E(CDIH)=12.622 E(NCS )=0.000 E(NOE )=62.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6455.556 E(kin)=5579.435 temperature=350.459 | | Etotal =-12034.991 grad(E)=28.902 E(BOND)=1899.486 E(ANGL)=1553.754 | | E(DIHE)=2915.816 E(IMPR)=299.248 E(VDW )=402.531 E(ELEC)=-19175.835 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=59.945 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.955 E(kin)=36.685 temperature=2.304 | | Etotal =38.963 grad(E)=0.143 E(BOND)=33.656 E(ANGL)=29.818 | | E(DIHE)=13.009 E(IMPR)=12.515 E(VDW )=16.465 E(ELEC)=29.546 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=5.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6344.270 E(kin)=5594.694 temperature=351.417 | | Etotal =-11938.964 grad(E)=29.105 E(BOND)=1916.139 E(ANGL)=1565.513 | | E(DIHE)=2906.872 E(IMPR)=312.599 E(VDW )=476.992 E(ELEC)=-19193.323 | | E(HARM)=0.000 E(CDIH)=11.808 E(NCS )=0.000 E(NOE )=64.436 | | 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 200 steps ----------------------- | E(kin)+E(total)=171.704 E(kin)=48.442 temperature=3.043 | | Etotal =138.548 grad(E)=0.285 E(BOND)=38.257 E(ANGL)=39.635 | | E(DIHE)=13.777 E(IMPR)=22.632 E(VDW )=73.874 E(ELEC)=99.069 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.00942 -0.00518 0.03577 ang. mom. [amu A/ps] : 121112.37088-267227.32653 208311.92742 kin. ener. [Kcal/mol] : 0.44533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-6750.655 E(kin)=5146.889 temperature=323.289 | | Etotal =-11897.545 grad(E)=28.752 E(BOND)=1879.518 E(ANGL)=1617.500 | | E(DIHE)=2900.662 E(IMPR)=416.335 E(VDW )=431.519 E(ELEC)=-19218.182 | | E(HARM)=0.000 E(CDIH)=12.622 E(NCS )=0.000 E(NOE )=62.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7173.144 E(kin)=5154.714 temperature=323.781 | | Etotal =-12327.858 grad(E)=28.298 E(BOND)=1818.539 E(ANGL)=1510.672 | | E(DIHE)=2907.839 E(IMPR)=324.851 E(VDW )=476.352 E(ELEC)=-19444.111 | | E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=63.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7010.798 E(kin)=5226.630 temperature=328.298 | | Etotal =-12237.428 grad(E)=28.124 E(BOND)=1822.437 E(ANGL)=1490.673 | | E(DIHE)=2917.910 E(IMPR)=322.683 E(VDW )=451.703 E(ELEC)=-19315.267 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=61.235 | | 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)=136.992 E(kin)=50.617 temperature=3.179 | | Etotal =123.590 grad(E)=0.390 E(BOND)=41.783 E(ANGL)=44.504 | | E(DIHE)=6.962 E(IMPR)=34.261 E(VDW )=29.775 E(ELEC)=93.757 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7287.795 E(kin)=5150.365 temperature=323.508 | | Etotal =-12438.161 grad(E)=28.517 E(BOND)=1846.549 E(ANGL)=1455.076 | | E(DIHE)=2923.574 E(IMPR)=301.353 E(VDW )=546.500 E(ELEC)=-19589.857 | | E(HARM)=0.000 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=69.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7206.472 E(kin)=5189.009 temperature=325.935 | | Etotal =-12395.481 grad(E)=27.904 E(BOND)=1809.184 E(ANGL)=1460.295 | | E(DIHE)=2927.970 E(IMPR)=308.981 E(VDW )=527.772 E(ELEC)=-19508.276 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=66.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.043 E(kin)=42.587 temperature=2.675 | | Etotal =59.017 grad(E)=0.331 E(BOND)=42.345 E(ANGL)=33.459 | | E(DIHE)=8.097 E(IMPR)=10.967 E(VDW )=19.775 E(ELEC)=61.844 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=2.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7108.635 E(kin)=5207.819 temperature=327.117 | | Etotal =-12316.454 grad(E)=28.014 E(BOND)=1815.811 E(ANGL)=1475.484 | | E(DIHE)=2922.940 E(IMPR)=315.832 E(VDW )=489.738 E(ELEC)=-19411.772 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=63.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.418 E(kin)=50.416 temperature=3.167 | | Etotal =124.996 grad(E)=0.378 E(BOND)=42.583 E(ANGL)=42.199 | | E(DIHE)=9.073 E(IMPR)=26.344 E(VDW )=45.667 E(ELEC)=124.983 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=4.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7427.018 E(kin)=5187.183 temperature=325.820 | | Etotal =-12614.201 grad(E)=27.540 E(BOND)=1787.799 E(ANGL)=1421.005 | | E(DIHE)=2901.713 E(IMPR)=295.590 E(VDW )=589.373 E(ELEC)=-19678.287 | | E(HARM)=0.000 E(CDIH)=12.077 E(NCS )=0.000 E(NOE )=56.529 | | 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)=-7371.220 E(kin)=5190.412 temperature=326.023 | | Etotal =-12561.632 grad(E)=27.702 E(BOND)=1793.358 E(ANGL)=1453.760 | | E(DIHE)=2899.623 E(IMPR)=296.094 E(VDW )=583.502 E(ELEC)=-19667.579 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=69.711 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.642 E(kin)=38.493 temperature=2.418 | | Etotal =47.791 grad(E)=0.370 E(BOND)=42.400 E(ANGL)=28.055 | | E(DIHE)=11.168 E(IMPR)=10.499 E(VDW )=14.576 E(ELEC)=49.787 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=3.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7196.163 E(kin)=5202.017 temperature=326.752 | | Etotal =-12398.180 grad(E)=27.910 E(BOND)=1808.326 E(ANGL)=1468.243 | | E(DIHE)=2915.168 E(IMPR)=309.253 E(VDW )=520.993 E(ELEC)=-19497.041 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=65.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.221 E(kin)=47.494 temperature=2.983 | | Etotal =156.638 grad(E)=0.403 E(BOND)=43.820 E(ANGL)=39.426 | | E(DIHE)=14.740 E(IMPR)=24.207 E(VDW )=58.437 E(ELEC)=160.567 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=5.213 | | 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 669515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7508.751 E(kin)=5194.937 temperature=326.307 | | Etotal =-12703.689 grad(E)=27.308 E(BOND)=1784.407 E(ANGL)=1409.974 | | E(DIHE)=2879.540 E(IMPR)=308.566 E(VDW )=702.264 E(ELEC)=-19866.455 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=67.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7479.454 E(kin)=5183.742 temperature=325.604 | | Etotal =-12663.196 grad(E)=27.575 E(BOND)=1784.181 E(ANGL)=1449.929 | | E(DIHE)=2883.605 E(IMPR)=298.841 E(VDW )=614.792 E(ELEC)=-19764.904 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=60.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.381 E(kin)=26.672 temperature=1.675 | | Etotal =30.894 grad(E)=0.191 E(BOND)=30.557 E(ANGL)=21.312 | | E(DIHE)=8.835 E(IMPR)=11.687 E(VDW )=57.755 E(ELEC)=84.366 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=4.424 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7266.986 E(kin)=5197.448 temperature=326.465 | | Etotal =-12464.434 grad(E)=27.826 E(BOND)=1802.290 E(ANGL)=1463.664 | | E(DIHE)=2907.277 E(IMPR)=306.650 E(VDW )=544.442 E(ELEC)=-19564.007 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=64.333 | | 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 200 steps ----------------------- | E(kin)+E(total)=191.471 E(kin)=43.957 temperature=2.761 | | Etotal =178.351 grad(E)=0.390 E(BOND)=42.224 E(ANGL)=36.636 | | E(DIHE)=19.216 E(IMPR)=22.225 E(VDW )=71.026 E(ELEC)=185.927 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=5.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.05593 -0.00491 0.00612 ang. mom. [amu A/ps] :-139969.65930 -4386.49448-108572.21489 kin. ener. [Kcal/mol] : 1.01784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-7797.622 E(kin)=4772.275 temperature=299.759 | | Etotal =-12569.897 grad(E)=27.477 E(BOND)=1752.750 E(ANGL)=1454.686 | | E(DIHE)=2879.540 E(IMPR)=429.302 E(VDW )=702.264 E(ELEC)=-19866.455 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=67.091 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8291.726 E(kin)=4808.261 temperature=302.019 | | Etotal =-13099.987 grad(E)=26.635 E(BOND)=1679.816 E(ANGL)=1360.387 | | E(DIHE)=2899.428 E(IMPR)=291.445 E(VDW )=511.958 E(ELEC)=-19926.658 | | E(HARM)=0.000 E(CDIH)=12.226 E(NCS )=0.000 E(NOE )=71.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8094.438 E(kin)=4837.360 temperature=303.847 | | Etotal =-12931.798 grad(E)=27.011 E(BOND)=1726.881 E(ANGL)=1408.984 | | E(DIHE)=2884.150 E(IMPR)=312.851 E(VDW )=599.892 E(ELEC)=-19944.562 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=66.378 | | 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)=163.032 E(kin)=41.623 temperature=2.614 | | Etotal =144.890 grad(E)=0.337 E(BOND)=36.763 E(ANGL)=29.771 | | E(DIHE)=7.597 E(IMPR)=26.423 E(VDW )=82.266 E(ELEC)=38.408 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8338.219 E(kin)=4739.573 temperature=297.705 | | Etotal =-13077.792 grad(E)=27.064 E(BOND)=1681.995 E(ANGL)=1413.988 | | E(DIHE)=2913.439 E(IMPR)=290.177 E(VDW )=610.186 E(ELEC)=-20061.495 | | E(HARM)=0.000 E(CDIH)=13.342 E(NCS )=0.000 E(NOE )=60.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8348.641 E(kin)=4780.811 temperature=300.295 | | Etotal =-13129.452 grad(E)=26.652 E(BOND)=1691.268 E(ANGL)=1354.439 | | E(DIHE)=2896.197 E(IMPR)=297.502 E(VDW )=602.702 E(ELEC)=-20051.548 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=68.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.316 E(kin)=37.188 temperature=2.336 | | Etotal =40.384 grad(E)=0.353 E(BOND)=18.158 E(ANGL)=32.654 | | E(DIHE)=6.716 E(IMPR)=9.827 E(VDW )=52.450 E(ELEC)=60.694 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8221.539 E(kin)=4809.086 temperature=302.071 | | Etotal =-13030.625 grad(E)=26.831 E(BOND)=1709.074 E(ANGL)=1381.712 | | E(DIHE)=2890.173 E(IMPR)=305.177 E(VDW )=601.297 E(ELEC)=-19998.055 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=67.665 | | 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 100 steps ----------------------- | E(kin)+E(total)=172.453 E(kin)=48.551 temperature=3.050 | | Etotal =145.185 grad(E)=0.389 E(BOND)=34.025 E(ANGL)=41.474 | | E(DIHE)=9.364 E(IMPR)=21.360 E(VDW )=69.003 E(ELEC)=73.763 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=5.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8479.493 E(kin)=4766.740 temperature=299.411 | | Etotal =-13246.234 grad(E)=26.871 E(BOND)=1658.271 E(ANGL)=1372.838 | | E(DIHE)=2897.602 E(IMPR)=296.715 E(VDW )=674.081 E(ELEC)=-20221.844 | | E(HARM)=0.000 E(CDIH)=12.060 E(NCS )=0.000 E(NOE )=64.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8383.935 E(kin)=4795.228 temperature=301.201 | | Etotal =-13179.163 grad(E)=26.602 E(BOND)=1693.421 E(ANGL)=1357.701 | | E(DIHE)=2908.361 E(IMPR)=294.543 E(VDW )=623.829 E(ELEC)=-20136.334 | | E(HARM)=0.000 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=67.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.405 E(kin)=30.059 temperature=1.888 | | Etotal =64.496 grad(E)=0.306 E(BOND)=26.390 E(ANGL)=29.523 | | E(DIHE)=7.128 E(IMPR)=15.117 E(VDW )=19.094 E(ELEC)=71.388 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=5.519 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8275.671 E(kin)=4804.466 temperature=301.781 | | Etotal =-13080.138 grad(E)=26.755 E(BOND)=1703.856 E(ANGL)=1373.708 | | E(DIHE)=2896.236 E(IMPR)=301.632 E(VDW )=608.808 E(ELEC)=-20044.148 | | E(HARM)=0.000 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=67.761 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.691 E(kin)=43.764 temperature=2.749 | | Etotal =142.626 grad(E)=0.379 E(BOND)=32.533 E(ANGL)=39.565 | | E(DIHE)=12.203 E(IMPR)=20.136 E(VDW )=58.383 E(ELEC)=97.853 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=5.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8497.275 E(kin)=4811.198 temperature=302.204 | | Etotal =-13308.473 grad(E)=26.549 E(BOND)=1695.533 E(ANGL)=1314.860 | | E(DIHE)=2888.324 E(IMPR)=298.992 E(VDW )=734.894 E(ELEC)=-20317.258 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=65.541 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8464.614 E(kin)=4778.961 temperature=300.179 | | Etotal =-13243.575 grad(E)=26.514 E(BOND)=1698.635 E(ANGL)=1336.221 | | E(DIHE)=2892.850 E(IMPR)=299.701 E(VDW )=739.648 E(ELEC)=-20287.049 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=65.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.313 E(kin)=33.528 temperature=2.106 | | Etotal =38.332 grad(E)=0.289 E(BOND)=21.954 E(ANGL)=30.227 | | E(DIHE)=5.791 E(IMPR)=15.970 E(VDW )=23.556 E(ELEC)=32.290 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8322.907 E(kin)=4798.090 temperature=301.380 | | Etotal =-13120.997 grad(E)=26.695 E(BOND)=1702.551 E(ANGL)=1364.336 | | E(DIHE)=2895.389 E(IMPR)=301.149 E(VDW )=641.518 E(ELEC)=-20104.873 | | E(HARM)=0.000 E(CDIH)=11.793 E(NCS )=0.000 E(NOE )=67.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.106 E(kin)=42.889 temperature=2.694 | | Etotal =143.640 grad(E)=0.374 E(BOND)=30.321 E(ANGL)=40.816 | | E(DIHE)=11.055 E(IMPR)=19.198 E(VDW )=76.844 E(ELEC)=136.032 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=5.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.00261 -0.00986 0.01515 ang. mom. [amu A/ps] : -80847.75017 -58639.99248-175979.83705 kin. ener. [Kcal/mol] : 0.10646 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-8790.191 E(kin)=4414.349 temperature=277.277 | | Etotal =-13204.539 grad(E)=26.794 E(BOND)=1665.866 E(ANGL)=1356.989 | | E(DIHE)=2888.324 E(IMPR)=390.463 E(VDW )=734.894 E(ELEC)=-20317.258 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=65.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9291.226 E(kin)=4372.818 temperature=274.668 | | Etotal =-13664.044 grad(E)=26.260 E(BOND)=1649.238 E(ANGL)=1296.954 | | E(DIHE)=2872.557 E(IMPR)=272.897 E(VDW )=823.405 E(ELEC)=-20657.401 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=69.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9099.237 E(kin)=4439.127 temperature=278.833 | | Etotal =-13538.364 grad(E)=26.257 E(BOND)=1659.251 E(ANGL)=1278.995 | | E(DIHE)=2883.798 E(IMPR)=288.035 E(VDW )=759.935 E(ELEC)=-20480.068 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=60.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.046 E(kin)=37.649 temperature=2.365 | | Etotal =139.247 grad(E)=0.292 E(BOND)=24.923 E(ANGL)=29.488 | | E(DIHE)=6.123 E(IMPR)=26.317 E(VDW )=33.056 E(ELEC)=107.038 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9386.963 E(kin)=4335.325 temperature=272.313 | | Etotal =-13722.288 grad(E)=25.856 E(BOND)=1614.888 E(ANGL)=1297.798 | | E(DIHE)=2883.906 E(IMPR)=265.712 E(VDW )=721.586 E(ELEC)=-20582.904 | | E(HARM)=0.000 E(CDIH)=12.940 E(NCS )=0.000 E(NOE )=63.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9348.941 E(kin)=4388.397 temperature=275.646 | | Etotal =-13737.338 grad(E)=25.883 E(BOND)=1635.503 E(ANGL)=1254.471 | | E(DIHE)=2889.629 E(IMPR)=270.934 E(VDW )=750.747 E(ELEC)=-20616.158 | | E(HARM)=0.000 E(CDIH)=10.133 E(NCS )=0.000 E(NOE )=67.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.248 E(kin)=32.294 temperature=2.028 | | Etotal =44.498 grad(E)=0.215 E(BOND)=21.924 E(ANGL)=21.452 | | E(DIHE)=7.640 E(IMPR)=6.044 E(VDW )=41.552 E(ELEC)=24.807 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=3.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9224.089 E(kin)=4413.762 temperature=277.240 | | Etotal =-13637.851 grad(E)=26.070 E(BOND)=1647.377 E(ANGL)=1266.733 | | E(DIHE)=2886.714 E(IMPR)=279.484 E(VDW )=755.341 E(ELEC)=-20548.113 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=64.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.025 E(kin)=43.285 temperature=2.719 | | Etotal =143.466 grad(E)=0.318 E(BOND)=26.304 E(ANGL)=28.552 | | E(DIHE)=7.512 E(IMPR)=20.921 E(VDW )=37.825 E(ELEC)=103.278 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=5.134 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9366.937 E(kin)=4376.876 temperature=274.923 | | Etotal =-13743.813 grad(E)=25.922 E(BOND)=1608.230 E(ANGL)=1273.220 | | E(DIHE)=2905.251 E(IMPR)=254.678 E(VDW )=680.249 E(ELEC)=-20544.804 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=71.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9398.123 E(kin)=4376.565 temperature=274.903 | | Etotal =-13774.687 grad(E)=25.834 E(BOND)=1621.743 E(ANGL)=1260.530 | | E(DIHE)=2893.945 E(IMPR)=267.391 E(VDW )=705.765 E(ELEC)=-20595.849 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=61.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.098 E(kin)=33.070 temperature=2.077 | | Etotal =42.182 grad(E)=0.171 E(BOND)=20.625 E(ANGL)=21.259 | | E(DIHE)=10.704 E(IMPR)=9.438 E(VDW )=36.151 E(ELEC)=56.126 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9282.100 E(kin)=4401.363 temperature=276.461 | | Etotal =-13683.463 grad(E)=25.992 E(BOND)=1638.832 E(ANGL)=1264.665 | | E(DIHE)=2889.124 E(IMPR)=275.453 E(VDW )=738.816 E(ELEC)=-20564.025 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=63.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.827 E(kin)=43.830 temperature=2.753 | | Etotal =135.925 grad(E)=0.299 E(BOND)=27.370 E(ANGL)=26.508 | | E(DIHE)=9.351 E(IMPR)=18.814 E(VDW )=43.996 E(ELEC)=93.098 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9502.381 E(kin)=4382.655 temperature=275.286 | | Etotal =-13885.036 grad(E)=25.671 E(BOND)=1643.401 E(ANGL)=1276.521 | | E(DIHE)=2872.329 E(IMPR)=263.168 E(VDW )=802.908 E(ELEC)=-20819.741 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=66.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9436.507 E(kin)=4395.242 temperature=276.076 | | Etotal =-13831.749 grad(E)=25.752 E(BOND)=1627.157 E(ANGL)=1262.108 | | E(DIHE)=2885.312 E(IMPR)=267.257 E(VDW )=762.617 E(ELEC)=-20712.345 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=66.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.939 E(kin)=28.491 temperature=1.790 | | Etotal =48.703 grad(E)=0.205 E(BOND)=30.794 E(ANGL)=20.158 | | E(DIHE)=9.266 E(IMPR)=11.613 E(VDW )=37.355 E(ELEC)=63.442 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=4.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9320.702 E(kin)=4399.833 temperature=276.365 | | Etotal =-13720.535 grad(E)=25.932 E(BOND)=1635.913 E(ANGL)=1264.026 | | E(DIHE)=2888.171 E(IMPR)=273.404 E(VDW )=744.766 E(ELEC)=-20601.105 | | E(HARM)=0.000 E(CDIH)=10.412 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 200 steps ----------------------- | E(kin)+E(total)=157.463 E(kin)=40.629 temperature=2.552 | | Etotal =136.282 grad(E)=0.297 E(BOND)=28.713 E(ANGL)=25.096 | | E(DIHE)=9.474 E(IMPR)=17.658 E(VDW )=43.667 E(ELEC)=107.849 | | E(HARM)=0.000 E(CDIH)=2.276 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.01259 -0.00416 0.00979 ang. mom. [amu A/ps] : -46418.31390-282765.20182-131582.12224 kin. ener. [Kcal/mol] : 0.08667 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-9798.585 E(kin)=3986.568 temperature=250.407 | | Etotal =-13785.153 grad(E)=26.056 E(BOND)=1617.280 E(ANGL)=1318.806 | | E(DIHE)=2872.329 E(IMPR)=346.887 E(VDW )=802.908 E(ELEC)=-20819.741 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=66.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10268.620 E(kin)=3967.036 temperature=249.180 | | Etotal =-14235.656 grad(E)=24.784 E(BOND)=1505.469 E(ANGL)=1154.861 | | E(DIHE)=2887.721 E(IMPR)=276.499 E(VDW )=784.461 E(ELEC)=-20919.505 | | E(HARM)=0.000 E(CDIH)=9.708 E(NCS )=0.000 E(NOE )=65.129 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10110.532 E(kin)=4036.348 temperature=253.533 | | Etotal =-14146.880 grad(E)=25.017 E(BOND)=1553.676 E(ANGL)=1163.743 | | E(DIHE)=2888.714 E(IMPR)=270.065 E(VDW )=753.252 E(ELEC)=-20848.466 | | E(HARM)=0.000 E(CDIH)=11.369 E(NCS )=0.000 E(NOE )=60.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.359 E(kin)=46.720 temperature=2.935 | | Etotal =112.393 grad(E)=0.286 E(BOND)=29.948 E(ANGL)=39.011 | | E(DIHE)=7.932 E(IMPR)=13.062 E(VDW )=25.439 E(ELEC)=47.137 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=4.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10288.939 E(kin)=3990.875 temperature=250.677 | | Etotal =-14279.814 grad(E)=24.701 E(BOND)=1529.701 E(ANGL)=1164.812 | | E(DIHE)=2892.402 E(IMPR)=241.627 E(VDW )=826.282 E(ELEC)=-21011.818 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=66.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10282.018 E(kin)=3982.816 temperature=250.171 | | Etotal =-14264.835 grad(E)=24.810 E(BOND)=1541.088 E(ANGL)=1130.594 | | E(DIHE)=2880.849 E(IMPR)=258.548 E(VDW )=810.243 E(ELEC)=-20959.555 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=63.745 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.230 E(kin)=26.798 temperature=1.683 | | Etotal =25.993 grad(E)=0.163 E(BOND)=22.331 E(ANGL)=23.994 | | E(DIHE)=7.584 E(IMPR)=11.611 E(VDW )=31.848 E(ELEC)=43.883 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10196.275 E(kin)=4009.582 temperature=251.852 | | Etotal =-14205.857 grad(E)=24.913 E(BOND)=1547.382 E(ANGL)=1147.169 | | E(DIHE)=2884.782 E(IMPR)=264.306 E(VDW )=781.747 E(ELEC)=-20904.011 | | E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=62.256 | | 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)=132.392 E(kin)=46.550 temperature=2.924 | | Etotal =100.659 grad(E)=0.255 E(BOND)=27.155 E(ANGL)=36.380 | | E(DIHE)=8.699 E(IMPR)=13.633 E(VDW )=40.530 E(ELEC)=71.826 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10381.057 E(kin)=3989.080 temperature=250.564 | | Etotal =-14370.136 grad(E)=24.436 E(BOND)=1499.581 E(ANGL)=1122.191 | | E(DIHE)=2873.400 E(IMPR)=256.222 E(VDW )=788.092 E(ELEC)=-20995.705 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=79.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10336.827 E(kin)=3991.849 temperature=250.738 | | Etotal =-14328.675 grad(E)=24.725 E(BOND)=1536.444 E(ANGL)=1132.304 | | E(DIHE)=2880.039 E(IMPR)=256.099 E(VDW )=805.706 E(ELEC)=-21014.530 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=66.583 | | 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)=26.072 E(kin)=23.358 temperature=1.467 | | Etotal =33.381 grad(E)=0.229 E(BOND)=20.318 E(ANGL)=23.468 | | E(DIHE)=5.842 E(IMPR)=7.330 E(VDW )=8.646 E(ELEC)=11.764 | | E(HARM)=0.000 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10243.126 E(kin)=4003.671 temperature=251.481 | | Etotal =-14246.797 grad(E)=24.850 E(BOND)=1543.736 E(ANGL)=1142.214 | | E(DIHE)=2883.201 E(IMPR)=261.571 E(VDW )=789.733 E(ELEC)=-20940.851 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=63.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.678 E(kin)=41.187 temperature=2.587 | | Etotal =102.364 grad(E)=0.262 E(BOND)=25.608 E(ANGL)=33.392 | | E(DIHE)=8.175 E(IMPR)=12.522 E(VDW )=35.322 E(ELEC)=78.739 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=4.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10454.267 E(kin)=4010.894 temperature=251.935 | | Etotal =-14465.161 grad(E)=24.422 E(BOND)=1528.086 E(ANGL)=1106.749 | | E(DIHE)=2879.245 E(IMPR)=246.403 E(VDW )=893.639 E(ELEC)=-21186.646 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=58.350 | | 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)=-10394.376 E(kin)=3989.620 temperature=250.598 | | Etotal =-14383.997 grad(E)=24.671 E(BOND)=1531.110 E(ANGL)=1115.533 | | E(DIHE)=2871.956 E(IMPR)=253.763 E(VDW )=836.533 E(ELEC)=-21073.550 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=69.965 | | 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)=26.948 E(kin)=22.338 temperature=1.403 | | Etotal =40.342 grad(E)=0.158 E(BOND)=19.604 E(ANGL)=18.361 | | E(DIHE)=4.959 E(IMPR)=7.933 E(VDW )=41.019 E(ELEC)=79.164 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=6.266 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10280.938 E(kin)=4000.158 temperature=251.260 | | Etotal =-14281.097 grad(E)=24.806 E(BOND)=1540.579 E(ANGL)=1135.544 | | E(DIHE)=2880.390 E(IMPR)=259.619 E(VDW )=801.433 E(ELEC)=-20974.025 | | E(HARM)=0.000 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=65.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.217 E(kin)=37.869 temperature=2.379 | | Etotal =108.605 grad(E)=0.253 E(BOND)=24.856 E(ANGL)=32.466 | | E(DIHE)=8.943 E(IMPR)=12.031 E(VDW )=42.036 E(ELEC)=97.562 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=5.916 | | 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] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.01744 0.00327 -0.00958 ang. mom. [amu A/ps] : -23343.08098 57215.98229-144946.35778 kin. ener. [Kcal/mol] : 0.12978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-10832.982 E(kin)=3537.469 temperature=222.197 | | Etotal =-14370.451 grad(E)=25.048 E(BOND)=1502.371 E(ANGL)=1144.488 | | E(DIHE)=2879.245 E(IMPR)=329.088 E(VDW )=893.639 E(ELEC)=-21186.646 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=58.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11166.011 E(kin)=3608.465 temperature=226.657 | | Etotal =-14774.476 grad(E)=23.961 E(BOND)=1450.177 E(ANGL)=1048.230 | | E(DIHE)=2883.066 E(IMPR)=241.619 E(VDW )=833.227 E(ELEC)=-21301.628 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=61.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11029.365 E(kin)=3623.534 temperature=227.603 | | Etotal =-14652.899 grad(E)=24.245 E(BOND)=1469.642 E(ANGL)=1078.784 | | E(DIHE)=2883.502 E(IMPR)=251.007 E(VDW )=854.560 E(ELEC)=-21264.578 | | E(HARM)=0.000 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=65.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.472 E(kin)=28.383 temperature=1.783 | | Etotal =99.933 grad(E)=0.253 E(BOND)=36.200 E(ANGL)=32.325 | | E(DIHE)=3.962 E(IMPR)=12.995 E(VDW )=32.585 E(ELEC)=40.891 | | E(HARM)=0.000 E(CDIH)=2.055 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 686927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11296.904 E(kin)=3587.204 temperature=225.322 | | Etotal =-14884.109 grad(E)=23.763 E(BOND)=1430.006 E(ANGL)=1064.379 | | E(DIHE)=2883.094 E(IMPR)=237.154 E(VDW )=869.857 E(ELEC)=-21443.956 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=67.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11229.121 E(kin)=3597.483 temperature=225.967 | | Etotal =-14826.604 grad(E)=23.962 E(BOND)=1446.904 E(ANGL)=1044.031 | | E(DIHE)=2884.354 E(IMPR)=250.663 E(VDW )=878.991 E(ELEC)=-21407.273 | | E(HARM)=0.000 E(CDIH)=9.271 E(NCS )=0.000 E(NOE )=66.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.876 E(kin)=19.326 temperature=1.214 | | Etotal =46.776 grad(E)=0.135 E(BOND)=26.362 E(ANGL)=19.732 | | E(DIHE)=4.214 E(IMPR)=11.529 E(VDW )=44.148 E(ELEC)=88.706 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=5.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11129.243 E(kin)=3610.508 temperature=226.785 | | Etotal =-14739.751 grad(E)=24.103 E(BOND)=1458.273 E(ANGL)=1061.408 | | E(DIHE)=2883.928 E(IMPR)=250.835 E(VDW )=866.775 E(ELEC)=-21335.925 | | E(HARM)=0.000 E(CDIH)=9.208 E(NCS )=0.000 E(NOE )=65.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.372 E(kin)=27.554 temperature=1.731 | | Etotal =116.750 grad(E)=0.247 E(BOND)=33.644 E(ANGL)=31.923 | | E(DIHE)=4.112 E(IMPR)=12.286 E(VDW )=40.677 E(ELEC)=99.302 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11357.708 E(kin)=3594.191 temperature=225.760 | | Etotal =-14951.899 grad(E)=23.627 E(BOND)=1429.479 E(ANGL)=1000.063 | | E(DIHE)=2884.227 E(IMPR)=222.479 E(VDW )=896.482 E(ELEC)=-21453.426 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=58.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11335.343 E(kin)=3589.806 temperature=225.485 | | Etotal =-14925.149 grad(E)=23.766 E(BOND)=1438.455 E(ANGL)=1032.457 | | E(DIHE)=2883.285 E(IMPR)=239.639 E(VDW )=887.385 E(ELEC)=-21479.955 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=64.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.425 E(kin)=17.643 temperature=1.108 | | Etotal =27.070 grad(E)=0.151 E(BOND)=28.258 E(ANGL)=27.249 | | E(DIHE)=5.009 E(IMPR)=11.258 E(VDW )=14.960 E(ELEC)=33.047 | | E(HARM)=0.000 E(CDIH)=2.168 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11197.943 E(kin)=3603.608 temperature=226.352 | | Etotal =-14801.551 grad(E)=23.991 E(BOND)=1451.667 E(ANGL)=1051.757 | | E(DIHE)=2883.714 E(IMPR)=247.103 E(VDW )=873.645 E(ELEC)=-21383.935 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=65.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.809 E(kin)=26.554 temperature=1.668 | | Etotal =130.268 grad(E)=0.271 E(BOND)=33.288 E(ANGL)=33.364 | | E(DIHE)=4.442 E(IMPR)=13.066 E(VDW )=35.666 E(ELEC)=107.461 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=4.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11310.417 E(kin)=3591.632 temperature=225.600 | | Etotal =-14902.050 grad(E)=23.714 E(BOND)=1432.515 E(ANGL)=1057.091 | | E(DIHE)=2862.723 E(IMPR)=229.399 E(VDW )=941.413 E(ELEC)=-21497.545 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=65.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11336.306 E(kin)=3576.256 temperature=224.634 | | Etotal =-14912.562 grad(E)=23.751 E(BOND)=1450.787 E(ANGL)=1039.763 | | E(DIHE)=2880.364 E(IMPR)=240.117 E(VDW )=913.874 E(ELEC)=-21511.337 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=64.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.597 E(kin)=18.237 temperature=1.146 | | Etotal =20.860 grad(E)=0.148 E(BOND)=32.514 E(ANGL)=16.985 | | E(DIHE)=5.195 E(IMPR)=10.496 E(VDW )=33.321 E(ELEC)=55.524 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=3.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11232.534 E(kin)=3596.770 temperature=225.922 | | Etotal =-14829.304 grad(E)=23.931 E(BOND)=1451.447 E(ANGL)=1048.759 | | E(DIHE)=2882.876 E(IMPR)=245.356 E(VDW )=883.702 E(ELEC)=-21415.785 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=65.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.105 E(kin)=27.428 temperature=1.723 | | Etotal =123.072 grad(E)=0.267 E(BOND)=33.098 E(ANGL)=30.560 | | E(DIHE)=4.863 E(IMPR)=12.835 E(VDW )=39.180 E(ELEC)=111.691 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=4.427 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.02650 0.00501 0.01801 ang. mom. [amu A/ps] : 107311.87925 146145.71290 22887.27753 kin. ener. [Kcal/mol] : 0.33564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-11667.264 E(kin)=3203.932 temperature=201.247 | | Etotal =-14871.197 grad(E)=23.846 E(BOND)=1408.390 E(ANGL)=1095.435 | | E(DIHE)=2862.723 E(IMPR)=246.034 E(VDW )=941.413 E(ELEC)=-21497.545 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=65.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12113.619 E(kin)=3245.319 temperature=203.847 | | Etotal =-15358.938 grad(E)=22.321 E(BOND)=1314.626 E(ANGL)=934.580 | | E(DIHE)=2879.773 E(IMPR)=213.099 E(VDW )=870.996 E(ELEC)=-21647.854 | | E(HARM)=0.000 E(CDIH)=8.871 E(NCS )=0.000 E(NOE )=66.971 | | 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)=-11936.790 E(kin)=3238.938 temperature=203.446 | | Etotal =-15175.728 grad(E)=22.841 E(BOND)=1380.645 E(ANGL)=984.045 | | E(DIHE)=2881.423 E(IMPR)=226.478 E(VDW )=893.666 E(ELEC)=-21614.384 | | E(HARM)=0.000 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=64.125 | | 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)=126.565 E(kin)=25.712 temperature=1.615 | | Etotal =108.293 grad(E)=0.259 E(BOND)=40.685 E(ANGL)=27.347 | | E(DIHE)=6.070 E(IMPR)=11.361 E(VDW )=13.229 E(ELEC)=52.584 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=5.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12204.981 E(kin)=3173.677 temperature=199.347 | | Etotal =-15378.658 grad(E)=22.486 E(BOND)=1356.490 E(ANGL)=959.618 | | E(DIHE)=2875.389 E(IMPR)=215.990 E(VDW )=953.128 E(ELEC)=-21803.147 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=52.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12164.343 E(kin)=3193.606 temperature=200.599 | | Etotal =-15357.949 grad(E)=22.494 E(BOND)=1363.425 E(ANGL)=955.112 | | E(DIHE)=2872.967 E(IMPR)=216.135 E(VDW )=952.240 E(ELEC)=-21794.541 | | E(HARM)=0.000 E(CDIH)=9.961 E(NCS )=0.000 E(NOE )=66.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.731 E(kin)=22.392 temperature=1.407 | | Etotal =31.773 grad(E)=0.107 E(BOND)=27.590 E(ANGL)=16.349 | | E(DIHE)=3.983 E(IMPR)=9.538 E(VDW )=39.761 E(ELEC)=61.223 | | E(HARM)=0.000 E(CDIH)=2.597 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12050.566 E(kin)=3216.272 temperature=202.022 | | Etotal =-15266.838 grad(E)=22.667 E(BOND)=1372.035 E(ANGL)=969.579 | | E(DIHE)=2877.195 E(IMPR)=221.306 E(VDW )=922.953 E(ELEC)=-21704.463 | | E(HARM)=0.000 E(CDIH)=9.117 E(NCS )=0.000 E(NOE )=65.439 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.896 E(kin)=33.091 temperature=2.079 | | Etotal =121.118 grad(E)=0.263 E(BOND)=35.810 E(ANGL)=26.774 | | E(DIHE)=6.651 E(IMPR)=11.695 E(VDW )=41.662 E(ELEC)=106.634 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12239.215 E(kin)=3177.622 temperature=199.595 | | Etotal =-15416.837 grad(E)=22.454 E(BOND)=1350.796 E(ANGL)=935.932 | | E(DIHE)=2888.871 E(IMPR)=229.608 E(VDW )=955.371 E(ELEC)=-21855.349 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=67.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12205.031 E(kin)=3188.534 temperature=200.280 | | Etotal =-15393.566 grad(E)=22.416 E(BOND)=1357.233 E(ANGL)=939.438 | | E(DIHE)=2883.812 E(IMPR)=217.131 E(VDW )=948.398 E(ELEC)=-21809.777 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=62.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.891 E(kin)=19.271 temperature=1.210 | | Etotal =30.807 grad(E)=0.120 E(BOND)=34.849 E(ANGL)=14.926 | | E(DIHE)=7.621 E(IMPR)=8.921 E(VDW )=19.481 E(ELEC)=48.958 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=3.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12102.055 E(kin)=3207.026 temperature=201.442 | | Etotal =-15309.081 grad(E)=22.583 E(BOND)=1367.101 E(ANGL)=959.532 | | E(DIHE)=2879.401 E(IMPR)=219.915 E(VDW )=931.435 E(ELEC)=-21739.568 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=64.349 | | 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)=140.239 E(kin)=32.012 temperature=2.011 | | Etotal =116.897 grad(E)=0.255 E(BOND)=36.172 E(ANGL)=27.460 | | E(DIHE)=7.654 E(IMPR)=11.026 E(VDW )=37.783 E(ELEC)=104.136 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12309.689 E(kin)=3241.669 temperature=203.618 | | Etotal =-15551.358 grad(E)=22.041 E(BOND)=1372.841 E(ANGL)=896.191 | | E(DIHE)=2867.266 E(IMPR)=206.350 E(VDW )=1027.684 E(ELEC)=-21990.645 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=60.133 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12267.125 E(kin)=3194.080 temperature=200.628 | | Etotal =-15461.205 grad(E)=22.304 E(BOND)=1345.283 E(ANGL)=930.983 | | E(DIHE)=2879.350 E(IMPR)=217.412 E(VDW )=980.614 E(ELEC)=-21890.366 | | E(HARM)=0.000 E(CDIH)=9.624 E(NCS )=0.000 E(NOE )=65.895 | | 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)=15.396 E(kin)=22.413 temperature=1.408 | | Etotal =29.860 grad(E)=0.166 E(BOND)=32.303 E(ANGL)=19.644 | | E(DIHE)=7.202 E(IMPR)=12.024 E(VDW )=37.414 E(ELEC)=49.370 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=3.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12143.322 E(kin)=3203.790 temperature=201.238 | | Etotal =-15347.112 grad(E)=22.514 E(BOND)=1361.647 E(ANGL)=952.394 | | E(DIHE)=2879.388 E(IMPR)=219.289 E(VDW )=943.730 E(ELEC)=-21777.267 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=64.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.133 E(kin)=30.424 temperature=1.911 | | Etotal =121.699 grad(E)=0.265 E(BOND)=36.489 E(ANGL)=28.545 | | E(DIHE)=7.543 E(IMPR)=11.336 E(VDW )=43.291 E(ELEC)=114.045 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=4.989 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.00307 0.01088 -0.00374 ang. mom. [amu A/ps] : 4715.60904 -54226.19209 47774.30148 kin. ener. [Kcal/mol] : 0.04527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-12691.355 E(kin)=2837.040 temperature=178.202 | | Etotal =-15528.395 grad(E)=22.136 E(BOND)=1352.402 E(ANGL)=929.054 | | E(DIHE)=2867.266 E(IMPR)=216.888 E(VDW )=1027.684 E(ELEC)=-21990.645 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=60.133 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13074.505 E(kin)=2822.361 temperature=177.280 | | Etotal =-15896.866 grad(E)=21.406 E(BOND)=1281.537 E(ANGL)=840.080 | | E(DIHE)=2875.886 E(IMPR)=202.979 E(VDW )=974.550 E(ELEC)=-22142.871 | | E(HARM)=0.000 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=62.087 | | 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)=-12912.019 E(kin)=2833.139 temperature=177.957 | | Etotal =-15745.158 grad(E)=21.607 E(BOND)=1288.022 E(ANGL)=872.174 | | E(DIHE)=2867.483 E(IMPR)=207.100 E(VDW )=976.164 E(ELEC)=-22031.155 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=65.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.265 E(kin)=19.817 temperature=1.245 | | Etotal =97.413 grad(E)=0.249 E(BOND)=20.987 E(ANGL)=23.888 | | E(DIHE)=4.949 E(IMPR)=8.032 E(VDW )=28.995 E(ELEC)=43.750 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=3.106 | | 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 698998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13131.719 E(kin)=2779.361 temperature=174.579 | | Etotal =-15911.081 grad(E)=21.205 E(BOND)=1315.118 E(ANGL)=845.888 | | E(DIHE)=2864.259 E(IMPR)=200.726 E(VDW )=1060.840 E(ELEC)=-22268.431 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=63.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13123.434 E(kin)=2791.773 temperature=175.358 | | Etotal =-15915.207 grad(E)=21.214 E(BOND)=1272.555 E(ANGL)=833.992 | | E(DIHE)=2868.750 E(IMPR)=201.305 E(VDW )=1017.566 E(ELEC)=-22179.292 | | E(HARM)=0.000 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=62.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.648 E(kin)=20.053 temperature=1.260 | | Etotal =18.463 grad(E)=0.181 E(BOND)=21.975 E(ANGL)=14.880 | | E(DIHE)=4.977 E(IMPR)=6.841 E(VDW )=39.273 E(ELEC)=48.005 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=2.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13017.726 E(kin)=2812.456 temperature=176.658 | | Etotal =-15830.182 grad(E)=21.410 E(BOND)=1280.289 E(ANGL)=853.083 | | E(DIHE)=2868.116 E(IMPR)=204.203 E(VDW )=996.865 E(ELEC)=-22105.223 | | E(HARM)=0.000 E(CDIH)=8.415 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 100 steps ----------------------- | E(kin)+E(total)=130.873 E(kin)=28.727 temperature=1.804 | | Etotal =110.201 grad(E)=0.293 E(BOND)=22.836 E(ANGL)=27.577 | | E(DIHE)=5.003 E(IMPR)=8.003 E(VDW )=40.250 E(ELEC)=87.151 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=2.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13201.922 E(kin)=2773.631 temperature=174.219 | | Etotal =-15975.553 grad(E)=21.415 E(BOND)=1290.339 E(ANGL)=828.507 | | E(DIHE)=2881.312 E(IMPR)=204.727 E(VDW )=1066.562 E(ELEC)=-22323.938 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=67.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13178.036 E(kin)=2795.229 temperature=175.576 | | Etotal =-15973.266 grad(E)=21.106 E(BOND)=1260.220 E(ANGL)=845.298 | | E(DIHE)=2862.045 E(IMPR)=196.076 E(VDW )=1031.807 E(ELEC)=-22243.219 | | E(HARM)=0.000 E(CDIH)=8.144 E(NCS )=0.000 E(NOE )=66.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.103 E(kin)=16.867 temperature=1.059 | | Etotal =24.271 grad(E)=0.195 E(BOND)=28.703 E(ANGL)=16.602 | | E(DIHE)=6.625 E(IMPR)=8.583 E(VDW )=13.423 E(ELEC)=32.342 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=4.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13071.163 E(kin)=2806.714 temperature=176.297 | | Etotal =-15877.877 grad(E)=21.309 E(BOND)=1273.599 E(ANGL)=850.488 | | E(DIHE)=2866.093 E(IMPR)=201.494 E(VDW )=1008.512 E(ELEC)=-22151.222 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=64.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.558 E(kin)=26.663 temperature=1.675 | | Etotal =113.323 grad(E)=0.301 E(BOND)=26.679 E(ANGL)=24.745 | | E(DIHE)=6.286 E(IMPR)=9.051 E(VDW )=37.569 E(ELEC)=98.203 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=3.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13193.347 E(kin)=2781.275 temperature=174.699 | | Etotal =-15974.622 grad(E)=21.021 E(BOND)=1276.670 E(ANGL)=860.224 | | E(DIHE)=2868.418 E(IMPR)=184.052 E(VDW )=1108.429 E(ELEC)=-22341.856 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=60.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13217.033 E(kin)=2784.542 temperature=174.904 | | Etotal =-16001.575 grad(E)=21.007 E(BOND)=1267.493 E(ANGL)=835.278 | | E(DIHE)=2871.376 E(IMPR)=191.850 E(VDW )=1073.798 E(ELEC)=-22312.725 | | E(HARM)=0.000 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=62.936 | | 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)=9.043 E(kin)=16.434 temperature=1.032 | | Etotal =19.086 grad(E)=0.147 E(BOND)=24.018 E(ANGL)=18.256 | | E(DIHE)=4.654 E(IMPR)=5.126 E(VDW )=18.203 E(ELEC)=25.897 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=5.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13107.631 E(kin)=2801.171 temperature=175.949 | | Etotal =-15908.801 grad(E)=21.233 E(BOND)=1272.072 E(ANGL)=846.685 | | E(DIHE)=2867.413 E(IMPR)=199.083 E(VDW )=1024.834 E(ELEC)=-22191.598 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=64.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.348 E(kin)=26.323 temperature=1.653 | | Etotal =112.212 grad(E)=0.301 E(BOND)=26.173 E(ANGL)=24.206 | | E(DIHE)=6.347 E(IMPR)=9.244 E(VDW )=44.052 E(ELEC)=110.866 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=4.242 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.00880 -0.00235 -0.02056 ang. mom. [amu A/ps] : -31624.75420 24058.98022 16170.34236 kin. ener. [Kcal/mol] : 0.16134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-13567.267 E(kin)=2379.562 temperature=149.466 | | Etotal =-15946.829 grad(E)=21.190 E(BOND)=1265.861 E(ANGL)=891.213 | | E(DIHE)=2868.418 E(IMPR)=191.666 E(VDW )=1108.429 E(ELEC)=-22341.856 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=60.549 | | 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 702791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14055.130 E(kin)=2384.733 temperature=149.791 | | Etotal =-16439.864 grad(E)=19.655 E(BOND)=1224.990 E(ANGL)=758.327 | | E(DIHE)=2862.339 E(IMPR)=174.151 E(VDW )=1080.135 E(ELEC)=-22617.168 | | E(HARM)=0.000 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=67.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13851.896 E(kin)=2447.030 temperature=153.704 | | Etotal =-16298.926 grad(E)=20.098 E(BOND)=1198.157 E(ANGL)=791.265 | | E(DIHE)=2866.288 E(IMPR)=178.904 E(VDW )=1053.729 E(ELEC)=-22455.224 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=60.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.119 E(kin)=28.876 temperature=1.814 | | Etotal =137.452 grad(E)=0.360 E(BOND)=36.527 E(ANGL)=25.845 | | E(DIHE)=6.122 E(IMPR)=5.459 E(VDW )=24.783 E(ELEC)=87.578 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=6.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14130.845 E(kin)=2393.231 temperature=150.325 | | Etotal =-16524.077 grad(E)=19.510 E(BOND)=1193.595 E(ANGL)=745.477 | | E(DIHE)=2864.348 E(IMPR)=173.211 E(VDW )=1134.685 E(ELEC)=-22704.701 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=61.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14088.252 E(kin)=2397.974 temperature=150.623 | | Etotal =-16486.226 grad(E)=19.598 E(BOND)=1165.752 E(ANGL)=746.694 | | E(DIHE)=2857.819 E(IMPR)=175.490 E(VDW )=1129.089 E(ELEC)=-22634.620 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=65.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.445 E(kin)=13.965 temperature=0.877 | | Etotal =25.384 grad(E)=0.114 E(BOND)=27.414 E(ANGL)=13.161 | | E(DIHE)=4.130 E(IMPR)=7.663 E(VDW )=28.372 E(ELEC)=49.741 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=2.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13970.074 E(kin)=2422.502 temperature=152.164 | | Etotal =-16392.576 grad(E)=19.848 E(BOND)=1181.954 E(ANGL)=768.979 | | E(DIHE)=2862.054 E(IMPR)=177.197 E(VDW )=1091.409 E(ELEC)=-22544.922 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=62.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.883 E(kin)=33.407 temperature=2.098 | | Etotal =136.158 grad(E)=0.366 E(BOND)=36.130 E(ANGL)=30.286 | | E(DIHE)=6.723 E(IMPR)=6.868 E(VDW )=46.145 E(ELEC)=114.533 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14146.534 E(kin)=2388.480 temperature=150.027 | | Etotal =-16535.015 grad(E)=19.398 E(BOND)=1178.986 E(ANGL)=756.057 | | E(DIHE)=2873.247 E(IMPR)=155.295 E(VDW )=1089.797 E(ELEC)=-22654.489 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=59.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14144.573 E(kin)=2389.623 temperature=150.098 | | Etotal =-16534.196 grad(E)=19.468 E(BOND)=1165.881 E(ANGL)=741.871 | | E(DIHE)=2869.182 E(IMPR)=170.442 E(VDW )=1100.525 E(ELEC)=-22648.354 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=59.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.946 E(kin)=13.907 temperature=0.874 | | Etotal =15.261 grad(E)=0.172 E(BOND)=29.036 E(ANGL)=12.842 | | E(DIHE)=5.525 E(IMPR)=6.447 E(VDW )=12.665 E(ELEC)=22.913 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=4.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14028.240 E(kin)=2411.542 temperature=151.475 | | Etotal =-16439.783 grad(E)=19.721 E(BOND)=1176.596 E(ANGL)=759.943 | | E(DIHE)=2864.430 E(IMPR)=174.945 E(VDW )=1094.448 E(ELEC)=-22579.399 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=61.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.751 E(kin)=32.384 temperature=2.034 | | Etotal =129.976 grad(E)=0.362 E(BOND)=34.766 E(ANGL)=28.805 | | E(DIHE)=7.183 E(IMPR)=7.446 E(VDW )=38.620 E(ELEC)=106.290 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=5.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14183.607 E(kin)=2417.798 temperature=151.868 | | Etotal =-16601.405 grad(E)=19.170 E(BOND)=1162.515 E(ANGL)=739.949 | | E(DIHE)=2851.739 E(IMPR)=177.000 E(VDW )=1113.766 E(ELEC)=-22711.534 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=59.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14150.537 E(kin)=2393.136 temperature=150.319 | | Etotal =-16543.673 grad(E)=19.465 E(BOND)=1162.458 E(ANGL)=750.474 | | E(DIHE)=2867.667 E(IMPR)=174.622 E(VDW )=1110.018 E(ELEC)=-22679.846 | | E(HARM)=0.000 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=63.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.367 E(kin)=12.959 temperature=0.814 | | Etotal =20.352 grad(E)=0.144 E(BOND)=22.227 E(ANGL)=14.020 | | E(DIHE)=6.217 E(IMPR)=6.021 E(VDW )=10.985 E(ELEC)=30.811 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=1.244 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14058.814 E(kin)=2406.941 temperature=151.186 | | Etotal =-16465.755 grad(E)=19.657 E(BOND)=1173.062 E(ANGL)=757.576 | | E(DIHE)=2865.239 E(IMPR)=174.864 E(VDW )=1098.340 E(ELEC)=-22604.511 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=62.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.000 E(kin)=29.867 temperature=1.876 | | Etotal =121.646 grad(E)=0.340 E(BOND)=32.673 E(ANGL)=26.235 | | E(DIHE)=7.094 E(IMPR)=7.118 E(VDW )=34.558 E(ELEC)=102.968 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.00591 -0.01839 -0.00361 ang. mom. [amu A/ps] : 16042.83759 115998.16694-100695.23260 kin. ener. [Kcal/mol] : 0.12329 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-14582.040 E(kin)=1986.099 temperature=124.752 | | Etotal =-16568.138 grad(E)=19.367 E(BOND)=1162.515 E(ANGL)=767.890 | | E(DIHE)=2851.739 E(IMPR)=182.325 E(VDW )=1113.766 E(ELEC)=-22711.534 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=59.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14966.464 E(kin)=2007.068 temperature=126.069 | | Etotal =-16973.532 grad(E)=18.117 E(BOND)=1102.255 E(ANGL)=649.784 | | E(DIHE)=2857.856 E(IMPR)=158.042 E(VDW )=1165.067 E(ELEC)=-22973.652 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=60.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14810.958 E(kin)=2037.199 temperature=127.962 | | Etotal =-16848.157 grad(E)=18.379 E(BOND)=1103.289 E(ANGL)=682.899 | | E(DIHE)=2853.106 E(IMPR)=164.657 E(VDW )=1120.365 E(ELEC)=-22840.067 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=60.131 | | 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 50 steps ----------------------- | E(kin)+E(total)=121.593 E(kin)=22.174 temperature=1.393 | | Etotal =107.000 grad(E)=0.284 E(BOND)=19.181 E(ANGL)=26.343 | | E(DIHE)=6.384 E(IMPR)=6.160 E(VDW )=14.663 E(ELEC)=72.527 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=3.868 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15021.322 E(kin)=1989.016 temperature=124.935 | | Etotal =-17010.337 grad(E)=17.982 E(BOND)=1106.329 E(ANGL)=627.849 | | E(DIHE)=2855.289 E(IMPR)=156.532 E(VDW )=1272.094 E(ELEC)=-23099.122 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=63.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15010.668 E(kin)=1995.988 temperature=125.373 | | Etotal =-17006.656 grad(E)=17.961 E(BOND)=1082.642 E(ANGL)=646.557 | | E(DIHE)=2858.280 E(IMPR)=158.158 E(VDW )=1232.324 E(ELEC)=-23051.401 | | E(HARM)=0.000 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=60.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.299 E(kin)=11.089 temperature=0.697 | | Etotal =10.731 grad(E)=0.080 E(BOND)=21.279 E(ANGL)=11.396 | | E(DIHE)=4.671 E(IMPR)=6.999 E(VDW )=31.354 E(ELEC)=40.222 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14910.813 E(kin)=2016.594 temperature=126.667 | | Etotal =-16927.407 grad(E)=18.170 E(BOND)=1092.965 E(ANGL)=664.728 | | E(DIHE)=2855.693 E(IMPR)=161.408 E(VDW )=1176.344 E(ELEC)=-22945.734 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=60.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.158 E(kin)=27.054 temperature=1.699 | | Etotal =109.830 grad(E)=0.295 E(BOND)=22.736 E(ANGL)=27.242 | | E(DIHE)=6.163 E(IMPR)=7.350 E(VDW )=61.096 E(ELEC)=120.849 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=4.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15028.106 E(kin)=1994.799 temperature=125.298 | | Etotal =-17022.905 grad(E)=18.032 E(BOND)=1091.874 E(ANGL)=666.512 | | E(DIHE)=2854.067 E(IMPR)=149.714 E(VDW )=1281.481 E(ELEC)=-23136.578 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=58.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15034.123 E(kin)=1991.377 temperature=125.083 | | Etotal =-17025.500 grad(E)=17.899 E(BOND)=1083.369 E(ANGL)=647.416 | | E(DIHE)=2850.966 E(IMPR)=157.081 E(VDW )=1251.332 E(ELEC)=-23085.623 | | E(HARM)=0.000 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=62.824 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.195 E(kin)=11.712 temperature=0.736 | | Etotal =11.336 grad(E)=0.117 E(BOND)=17.018 E(ANGL)=13.077 | | E(DIHE)=3.193 E(IMPR)=6.484 E(VDW )=15.593 E(ELEC)=22.623 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14951.916 E(kin)=2008.188 temperature=126.139 | | Etotal =-16960.104 grad(E)=18.079 E(BOND)=1089.766 E(ANGL)=658.957 | | E(DIHE)=2854.117 E(IMPR)=159.965 E(VDW )=1201.340 E(ELEC)=-22992.364 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=61.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.620 E(kin)=25.980 temperature=1.632 | | Etotal =101.108 grad(E)=0.281 E(BOND)=21.485 E(ANGL)=24.867 | | E(DIHE)=5.804 E(IMPR)=7.361 E(VDW )=61.799 E(ELEC)=119.397 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15028.461 E(kin)=1978.343 temperature=124.265 | | Etotal =-17006.804 grad(E)=18.187 E(BOND)=1076.513 E(ANGL)=667.558 | | E(DIHE)=2850.348 E(IMPR)=160.458 E(VDW )=1191.849 E(ELEC)=-23022.845 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=62.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15038.229 E(kin)=1989.856 temperature=124.988 | | Etotal =-17028.085 grad(E)=17.900 E(BOND)=1081.511 E(ANGL)=655.266 | | E(DIHE)=2853.507 E(IMPR)=157.122 E(VDW )=1255.654 E(ELEC)=-23097.517 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=59.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.631 E(kin)=11.688 temperature=0.734 | | Etotal =11.953 grad(E)=0.154 E(BOND)=18.197 E(ANGL)=11.898 | | E(DIHE)=3.965 E(IMPR)=5.024 E(VDW )=45.099 E(ELEC)=49.090 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=1.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14973.495 E(kin)=2003.605 temperature=125.852 | | Etotal =-16977.099 grad(E)=18.035 E(BOND)=1087.703 E(ANGL)=658.035 | | E(DIHE)=2853.965 E(IMPR)=159.255 E(VDW )=1214.919 E(ELEC)=-23018.652 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=60.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.591 E(kin)=24.564 temperature=1.543 | | Etotal =92.571 grad(E)=0.267 E(BOND)=21.019 E(ANGL)=22.399 | | E(DIHE)=5.409 E(IMPR)=6.962 E(VDW )=62.657 E(ELEC)=115.617 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : 0.01292 -0.00719 0.00243 ang. mom. [amu A/ps] : -11331.83219 -18493.04292-107732.55697 kin. ener. [Kcal/mol] : 0.07167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-15371.104 E(kin)=1612.644 temperature=101.294 | | Etotal =-16983.747 grad(E)=18.326 E(BOND)=1076.513 E(ANGL)=690.615 | | E(DIHE)=2850.348 E(IMPR)=160.458 E(VDW )=1191.849 E(ELEC)=-23022.845 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=62.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15843.023 E(kin)=1620.652 temperature=101.797 | | Etotal =-17463.675 grad(E)=16.127 E(BOND)=994.546 E(ANGL)=569.319 | | E(DIHE)=2850.447 E(IMPR)=133.072 E(VDW )=1219.079 E(ELEC)=-23299.770 | | E(HARM)=0.000 E(CDIH)=8.862 E(NCS )=0.000 E(NOE )=60.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15669.976 E(kin)=1648.992 temperature=103.577 | | Etotal =-17318.968 grad(E)=16.821 E(BOND)=1005.103 E(ANGL)=599.636 | | E(DIHE)=2850.150 E(IMPR)=147.575 E(VDW )=1186.987 E(ELEC)=-23176.859 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=61.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.337 E(kin)=30.830 temperature=1.937 | | Etotal =114.258 grad(E)=0.387 E(BOND)=19.528 E(ANGL)=25.566 | | E(DIHE)=4.449 E(IMPR)=6.389 E(VDW )=21.177 E(ELEC)=93.376 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15895.427 E(kin)=1599.416 temperature=100.463 | | Etotal =-17494.843 grad(E)=16.285 E(BOND)=1002.962 E(ANGL)=548.027 | | E(DIHE)=2849.398 E(IMPR)=141.430 E(VDW )=1331.555 E(ELEC)=-23438.602 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=63.484 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15873.061 E(kin)=1598.105 temperature=100.381 | | Etotal =-17471.166 grad(E)=16.303 E(BOND)=989.565 E(ANGL)=572.493 | | E(DIHE)=2847.099 E(IMPR)=140.133 E(VDW )=1274.169 E(ELEC)=-23362.125 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=60.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.051 E(kin)=12.487 temperature=0.784 | | Etotal =18.489 grad(E)=0.153 E(BOND)=16.631 E(ANGL)=10.886 | | E(DIHE)=2.129 E(IMPR)=3.363 E(VDW )=32.688 E(ELEC)=48.830 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15771.518 E(kin)=1623.549 temperature=101.979 | | Etotal =-17395.067 grad(E)=16.562 E(BOND)=997.334 E(ANGL)=586.065 | | E(DIHE)=2848.625 E(IMPR)=143.854 E(VDW )=1230.578 E(ELEC)=-23269.492 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=60.992 | | E(COUP)=0.000 E(CARB)=0.000 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)=142.377 E(kin)=34.650 temperature=2.176 | | Etotal =111.756 grad(E)=0.392 E(BOND)=19.731 E(ANGL)=23.880 | | E(DIHE)=3.807 E(IMPR)=6.317 E(VDW )=51.562 E(ELEC)=118.880 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15919.349 E(kin)=1577.349 temperature=99.077 | | Etotal =-17496.698 grad(E)=16.303 E(BOND)=974.165 E(ANGL)=584.419 | | E(DIHE)=2863.029 E(IMPR)=137.292 E(VDW )=1294.103 E(ELEC)=-23419.842 | | E(HARM)=0.000 E(CDIH)=8.040 E(NCS )=0.000 E(NOE )=62.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15906.203 E(kin)=1594.715 temperature=100.168 | | Etotal =-17500.918 grad(E)=16.182 E(BOND)=981.141 E(ANGL)=567.354 | | E(DIHE)=2859.601 E(IMPR)=140.173 E(VDW )=1306.089 E(ELEC)=-23421.523 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=59.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.205 E(kin)=13.110 temperature=0.823 | | Etotal =15.903 grad(E)=0.130 E(BOND)=17.204 E(ANGL)=11.933 | | E(DIHE)=3.175 E(IMPR)=3.630 E(VDW )=22.960 E(ELEC)=21.490 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15816.413 E(kin)=1613.937 temperature=101.376 | | Etotal =-17430.350 grad(E)=16.435 E(BOND)=991.936 E(ANGL)=579.828 | | E(DIHE)=2852.283 E(IMPR)=142.627 E(VDW )=1255.748 E(ELEC)=-23320.169 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=60.502 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.590 E(kin)=32.287 temperature=2.028 | | Etotal =104.405 grad(E)=0.374 E(BOND)=20.407 E(ANGL)=22.482 | | E(DIHE)=6.308 E(IMPR)=5.832 E(VDW )=56.703 E(ELEC)=121.293 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15891.982 E(kin)=1588.357 temperature=99.769 | | Etotal =-17480.338 grad(E)=16.261 E(BOND)=963.205 E(ANGL)=589.076 | | E(DIHE)=2857.039 E(IMPR)=143.285 E(VDW )=1267.766 E(ELEC)=-23364.492 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=57.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15907.200 E(kin)=1588.940 temperature=99.805 | | Etotal =-17496.140 grad(E)=16.172 E(BOND)=978.360 E(ANGL)=573.120 | | E(DIHE)=2861.046 E(IMPR)=144.340 E(VDW )=1256.189 E(ELEC)=-23375.817 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=59.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.027 E(kin)=11.462 temperature=0.720 | | Etotal =14.974 grad(E)=0.131 E(BOND)=15.357 E(ANGL)=9.856 | | E(DIHE)=3.205 E(IMPR)=4.311 E(VDW )=15.423 E(ELEC)=15.983 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=3.915 | | 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)=-15839.110 E(kin)=1607.688 temperature=100.983 | | Etotal =-17446.798 grad(E)=16.370 E(BOND)=988.542 E(ANGL)=578.151 | | E(DIHE)=2854.474 E(IMPR)=143.055 E(VDW )=1255.858 E(ELEC)=-23334.081 | | E(HARM)=0.000 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=60.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.472 E(kin)=30.526 temperature=1.917 | | Etotal =95.094 grad(E)=0.350 E(BOND)=20.146 E(ANGL)=20.293 | | E(DIHE)=6.842 E(IMPR)=5.541 E(VDW )=49.709 E(ELEC)=108.067 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=3.329 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.02704 0.00737 -0.00765 ang. mom. [amu A/ps] : 2839.78403 64516.28808 39505.36158 kin. ener. [Kcal/mol] : 0.26938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-16285.871 E(kin)=1194.467 temperature=75.028 | | Etotal =-17480.338 grad(E)=16.261 E(BOND)=963.205 E(ANGL)=589.076 | | E(DIHE)=2857.039 E(IMPR)=143.285 E(VDW )=1267.766 E(ELEC)=-23364.492 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=57.053 | | 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 712055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16704.849 E(kin)=1211.463 temperature=76.095 | | Etotal =-17916.311 grad(E)=14.067 E(BOND)=874.066 E(ANGL)=491.296 | | E(DIHE)=2856.081 E(IMPR)=120.483 E(VDW )=1306.346 E(ELEC)=-23629.271 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=59.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16552.845 E(kin)=1244.907 temperature=78.196 | | Etotal =-17797.753 grad(E)=14.530 E(BOND)=890.186 E(ANGL)=504.639 | | E(DIHE)=2859.424 E(IMPR)=126.677 E(VDW )=1259.589 E(ELEC)=-23503.659 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=59.064 | | 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)=124.507 E(kin)=30.369 temperature=1.908 | | Etotal =101.116 grad(E)=0.432 E(BOND)=19.435 E(ANGL)=22.535 | | E(DIHE)=3.233 E(IMPR)=5.249 E(VDW )=23.416 E(ELEC)=82.525 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=1.640 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16781.443 E(kin)=1201.955 temperature=75.498 | | Etotal =-17983.398 grad(E)=13.745 E(BOND)=880.765 E(ANGL)=455.448 | | E(DIHE)=2848.752 E(IMPR)=116.733 E(VDW )=1388.536 E(ELEC)=-23746.067 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=66.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16751.029 E(kin)=1202.890 temperature=75.557 | | Etotal =-17953.919 grad(E)=13.988 E(BOND)=878.627 E(ANGL)=479.120 | | E(DIHE)=2855.860 E(IMPR)=115.723 E(VDW )=1339.390 E(ELEC)=-23687.948 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=59.745 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.084 E(kin)=11.447 temperature=0.719 | | Etotal =21.965 grad(E)=0.195 E(BOND)=11.605 E(ANGL)=11.611 | | E(DIHE)=3.314 E(IMPR)=4.293 E(VDW )=29.261 E(ELEC)=43.347 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=3.111 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16651.937 E(kin)=1223.899 temperature=76.876 | | Etotal =-17875.836 grad(E)=14.259 E(BOND)=884.407 E(ANGL)=491.880 | | E(DIHE)=2857.642 E(IMPR)=121.200 E(VDW )=1299.489 E(ELEC)=-23595.804 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=59.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.469 E(kin)=31.113 temperature=1.954 | | Etotal =107.007 grad(E)=0.431 E(BOND)=17.018 E(ANGL)=22.003 | | E(DIHE)=3.727 E(IMPR)=7.279 E(VDW )=47.899 E(ELEC)=113.293 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16800.281 E(kin)=1212.712 temperature=76.174 | | Etotal =-18012.992 grad(E)=13.659 E(BOND)=863.421 E(ANGL)=462.177 | | E(DIHE)=2850.309 E(IMPR)=111.533 E(VDW )=1375.021 E(ELEC)=-23743.799 | | E(HARM)=0.000 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=59.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16797.239 E(kin)=1196.582 temperature=75.160 | | Etotal =-17993.821 grad(E)=13.867 E(BOND)=876.753 E(ANGL)=480.172 | | E(DIHE)=2847.202 E(IMPR)=114.050 E(VDW )=1385.203 E(ELEC)=-23762.701 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=59.908 | | 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)=5.859 E(kin)=10.606 temperature=0.666 | | Etotal =10.467 grad(E)=0.174 E(BOND)=11.836 E(ANGL)=10.598 | | E(DIHE)=2.479 E(IMPR)=3.631 E(VDW )=12.549 E(ELEC)=18.016 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=2.704 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16700.371 E(kin)=1214.793 temperature=76.304 | | Etotal =-17915.164 grad(E)=14.128 E(BOND)=881.855 E(ANGL)=487.977 | | E(DIHE)=2854.162 E(IMPR)=118.817 E(VDW )=1328.061 E(ELEC)=-23651.436 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=59.572 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.760 E(kin)=29.132 temperature=1.830 | | Etotal =103.748 grad(E)=0.410 E(BOND)=15.899 E(ANGL)=19.765 | | E(DIHE)=5.961 E(IMPR)=7.147 E(VDW )=56.698 E(ELEC)=121.881 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16767.887 E(kin)=1183.035 temperature=74.309 | | Etotal =-17950.922 grad(E)=14.107 E(BOND)=878.482 E(ANGL)=501.426 | | E(DIHE)=2844.884 E(IMPR)=119.045 E(VDW )=1363.224 E(ELEC)=-23721.558 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=59.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16794.168 E(kin)=1189.768 temperature=74.732 | | Etotal =-17983.936 grad(E)=13.882 E(BOND)=877.994 E(ANGL)=482.375 | | E(DIHE)=2850.028 E(IMPR)=116.357 E(VDW )=1367.362 E(ELEC)=-23742.385 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=58.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.578 E(kin)=10.430 temperature=0.655 | | Etotal =18.803 grad(E)=0.222 E(BOND)=11.246 E(ANGL)=12.734 | | E(DIHE)=3.399 E(IMPR)=4.894 E(VDW )=7.145 E(ELEC)=17.906 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=1.767 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16723.820 E(kin)=1208.537 temperature=75.911 | | Etotal =-17932.357 grad(E)=14.067 E(BOND)=880.890 E(ANGL)=486.577 | | E(DIHE)=2853.128 E(IMPR)=118.202 E(VDW )=1337.886 E(ELEC)=-23674.173 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=59.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.842 E(kin)=27.948 temperature=1.756 | | Etotal =95.121 grad(E)=0.387 E(BOND)=14.967 E(ANGL)=18.423 | | E(DIHE)=5.722 E(IMPR)=6.740 E(VDW )=52.090 E(ELEC)=113.015 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.443 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.00398 -0.00817 0.01041 ang. mom. [amu A/ps] : -6429.06983 -9321.18487 -40631.87962 kin. ener. [Kcal/mol] : 0.06096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-17170.610 E(kin)=780.312 temperature=49.013 | | Etotal =-17950.922 grad(E)=14.107 E(BOND)=878.482 E(ANGL)=501.426 | | E(DIHE)=2844.884 E(IMPR)=119.045 E(VDW )=1363.224 E(ELEC)=-23721.558 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=59.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17591.575 E(kin)=810.579 temperature=50.915 | | Etotal =-18402.154 grad(E)=11.557 E(BOND)=786.912 E(ANGL)=410.102 | | E(DIHE)=2837.492 E(IMPR)=98.580 E(VDW )=1399.093 E(ELEC)=-24000.343 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=57.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17432.742 E(kin)=847.599 temperature=53.240 | | Etotal =-18280.341 grad(E)=12.019 E(BOND)=802.586 E(ANGL)=418.850 | | E(DIHE)=2842.631 E(IMPR)=99.881 E(VDW )=1356.812 E(ELEC)=-23863.801 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=57.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.840 E(kin)=29.059 temperature=1.825 | | Etotal =110.524 grad(E)=0.576 E(BOND)=18.765 E(ANGL)=18.370 | | E(DIHE)=2.841 E(IMPR)=6.829 E(VDW )=17.003 E(ELEC)=83.903 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17645.406 E(kin)=793.612 temperature=49.849 | | Etotal =-18439.018 grad(E)=11.234 E(BOND)=797.499 E(ANGL)=387.435 | | E(DIHE)=2841.444 E(IMPR)=93.625 E(VDW )=1438.136 E(ELEC)=-24060.399 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=58.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17624.655 E(kin)=801.972 temperature=50.374 | | Etotal =-18426.627 grad(E)=11.371 E(BOND)=785.754 E(ANGL)=390.329 | | E(DIHE)=2841.139 E(IMPR)=95.416 E(VDW )=1437.471 E(ELEC)=-24039.832 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=57.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.034 E(kin)=9.313 temperature=0.585 | | Etotal =15.967 grad(E)=0.228 E(BOND)=9.659 E(ANGL)=8.771 | | E(DIHE)=2.857 E(IMPR)=2.522 E(VDW )=21.075 E(ELEC)=31.220 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=1.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17528.699 E(kin)=824.786 temperature=51.807 | | Etotal =-18353.484 grad(E)=11.695 E(BOND)=794.170 E(ANGL)=404.590 | | E(DIHE)=2841.885 E(IMPR)=97.649 E(VDW )=1397.141 E(ELEC)=-23951.817 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=57.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.717 E(kin)=31.401 temperature=1.972 | | Etotal =107.634 grad(E)=0.545 E(BOND)=17.133 E(ANGL)=20.262 | | E(DIHE)=2.945 E(IMPR)=5.611 E(VDW )=44.644 E(ELEC)=108.415 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17636.719 E(kin)=801.666 temperature=50.355 | | Etotal =-18438.385 grad(E)=11.081 E(BOND)=773.580 E(ANGL)=373.665 | | E(DIHE)=2842.098 E(IMPR)=96.179 E(VDW )=1446.169 E(ELEC)=-24033.599 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=59.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17647.426 E(kin)=795.000 temperature=49.936 | | Etotal =-18442.426 grad(E)=11.288 E(BOND)=780.850 E(ANGL)=387.765 | | E(DIHE)=2840.705 E(IMPR)=96.464 E(VDW )=1437.458 E(ELEC)=-24047.297 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=57.008 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.768 E(kin)=8.687 temperature=0.546 | | Etotal =10.069 grad(E)=0.180 E(BOND)=9.195 E(ANGL)=6.300 | | E(DIHE)=2.520 E(IMPR)=2.134 E(VDW )=5.838 E(ELEC)=10.193 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=1.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17568.274 E(kin)=814.857 temperature=51.183 | | Etotal =-18383.131 grad(E)=11.559 E(BOND)=789.730 E(ANGL)=398.981 | | E(DIHE)=2841.491 E(IMPR)=97.254 E(VDW )=1410.580 E(ELEC)=-23983.643 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=57.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.708 E(kin)=29.659 temperature=1.863 | | Etotal =97.546 grad(E)=0.495 E(BOND)=16.226 E(ANGL)=18.704 | | E(DIHE)=2.865 E(IMPR)=4.777 E(VDW )=41.247 E(ELEC)=99.481 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=1.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17610.463 E(kin)=782.739 temperature=49.166 | | Etotal =-18393.201 grad(E)=11.655 E(BOND)=785.023 E(ANGL)=409.098 | | E(DIHE)=2839.465 E(IMPR)=99.612 E(VDW )=1387.630 E(ELEC)=-23973.305 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=54.286 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17618.126 E(kin)=792.809 temperature=49.798 | | Etotal =-18410.935 grad(E)=11.400 E(BOND)=781.399 E(ANGL)=390.600 | | E(DIHE)=2844.069 E(IMPR)=97.631 E(VDW )=1411.646 E(ELEC)=-23998.156 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=56.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.769 E(kin)=6.281 temperature=0.394 | | Etotal =6.970 grad(E)=0.100 E(BOND)=7.753 E(ANGL)=9.581 | | E(DIHE)=2.949 E(IMPR)=2.777 E(VDW )=15.981 E(ELEC)=17.616 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=1.991 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17580.737 E(kin)=809.345 temperature=50.837 | | Etotal =-18390.082 grad(E)=11.520 E(BOND)=787.647 E(ANGL)=396.886 | | E(DIHE)=2842.136 E(IMPR)=97.348 E(VDW )=1410.847 E(ELEC)=-23987.272 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=57.167 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.492 E(kin)=27.582 temperature=1.732 | | Etotal =85.402 grad(E)=0.437 E(BOND)=15.017 E(ANGL)=17.277 | | E(DIHE)=3.095 E(IMPR)=4.367 E(VDW )=36.607 E(ELEC)=86.830 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=1.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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 5341 SELRPN: 979 atoms have been selected out of 5341 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 5341 SELRPN: 979 atoms have been selected out of 5341 SELRPN: 979 atoms have been selected out of 5341 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 SELRPN: 5341 atoms have been selected out of 5341 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 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 SELRPN: 10 atoms have been selected out of 5341 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 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 SELRPN: 7 atoms have been selected out of 5341 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 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 SELRPN: 12 atoms have been selected out of 5341 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 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 SELRPN: 5 atoms have been selected out of 5341 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 119 atoms have been selected out of 5341 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 SELRPN: 124 atoms have been selected out of 5341 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5341 atoms have been selected out of 5341 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= 16023 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 velocity [A/ps] : -0.00536 0.00051 0.00568 ang. mom. [amu A/ps] : -3257.87475 -22749.54925 -67691.73734 kin. ener. [Kcal/mol] : 0.01956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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)=-17994.140 E(kin)=399.061 temperature=25.066 | | Etotal =-18393.201 grad(E)=11.655 E(BOND)=785.023 E(ANGL)=409.098 | | E(DIHE)=2839.465 E(IMPR)=99.612 E(VDW )=1387.630 E(ELEC)=-23973.305 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=54.286 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18430.769 E(kin)=413.011 temperature=25.942 | | Etotal =-18843.780 grad(E)=8.035 E(BOND)=683.225 E(ANGL)=299.205 | | E(DIHE)=2840.211 E(IMPR)=71.010 E(VDW )=1434.253 E(ELEC)=-24231.706 | | E(HARM)=0.000 E(CDIH)=4.212 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)=-18277.795 E(kin)=451.072 temperature=28.333 | | Etotal =-18728.867 grad(E)=8.727 E(BOND)=701.502 E(ANGL)=320.847 | | E(DIHE)=2838.797 E(IMPR)=79.858 E(VDW )=1385.783 E(ELEC)=-24115.852 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=55.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.418 E(kin)=32.074 temperature=2.015 | | Etotal =106.327 grad(E)=0.739 E(BOND)=19.439 E(ANGL)=24.097 | | E(DIHE)=2.193 E(IMPR)=5.513 E(VDW )=21.703 E(ELEC)=76.758 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=1.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18485.918 E(kin)=401.252 temperature=25.204 | | Etotal =-18887.170 grad(E)=7.633 E(BOND)=693.830 E(ANGL)=286.625 | | E(DIHE)=2836.308 E(IMPR)=74.708 E(VDW )=1535.899 E(ELEC)=-24374.840 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=56.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18464.353 E(kin)=404.328 temperature=25.397 | | Etotal =-18868.680 grad(E)=7.876 E(BOND)=688.298 E(ANGL)=297.802 | | E(DIHE)=2836.691 E(IMPR)=73.017 E(VDW )=1504.542 E(ELEC)=-24328.253 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=55.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.545 E(kin)=7.829 temperature=0.492 | | Etotal =14.435 grad(E)=0.243 E(BOND)=7.743 E(ANGL)=6.453 | | E(DIHE)=1.992 E(IMPR)=1.731 E(VDW )=34.626 E(ELEC)=45.708 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18371.074 E(kin)=427.700 temperature=26.865 | | Etotal =-18798.774 grad(E)=8.301 E(BOND)=694.900 E(ANGL)=309.325 | | E(DIHE)=2837.744 E(IMPR)=76.437 E(VDW )=1445.162 E(ELEC)=-24222.052 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=55.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.567 E(kin)=33.035 temperature=2.075 | | Etotal =103.169 grad(E)=0.695 E(BOND)=16.202 E(ANGL)=21.069 | | E(DIHE)=2.345 E(IMPR)=5.329 E(VDW )=66.037 E(ELEC)=123.568 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=1.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18487.232 E(kin)=404.559 temperature=25.411 | | Etotal =-18891.791 grad(E)=7.616 E(BOND)=686.235 E(ANGL)=300.066 | | E(DIHE)=2836.302 E(IMPR)=80.174 E(VDW )=1453.423 E(ELEC)=-24308.319 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=55.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18489.376 E(kin)=398.277 temperature=25.017 | | Etotal =-18887.653 grad(E)=7.761 E(BOND)=683.854 E(ANGL)=296.259 | | E(DIHE)=2837.978 E(IMPR)=75.305 E(VDW )=1496.152 E(ELEC)=-24336.853 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=55.332 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.745 E(kin)=4.836 temperature=0.304 | | Etotal =4.869 grad(E)=0.129 E(BOND)=6.853 E(ANGL)=5.398 | | E(DIHE)=1.677 E(IMPR)=2.289 E(VDW )=26.935 E(ELEC)=26.818 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18410.508 E(kin)=417.892 temperature=26.249 | | Etotal =-18828.400 grad(E)=8.121 E(BOND)=691.218 E(ANGL)=304.970 | | E(DIHE)=2837.822 E(IMPR)=76.060 E(VDW )=1462.159 E(ELEC)=-24260.319 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=55.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.767 E(kin)=30.458 temperature=1.913 | | Etotal =94.124 grad(E)=0.627 E(BOND)=14.757 E(ANGL)=18.536 | | E(DIHE)=2.148 E(IMPR)=4.579 E(VDW )=61.048 E(ELEC)=115.532 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18455.102 E(kin)=391.737 temperature=24.606 | | Etotal =-18846.839 grad(E)=8.104 E(BOND)=698.503 E(ANGL)=318.038 | | E(DIHE)=2834.531 E(IMPR)=77.079 E(VDW )=1438.852 E(ELEC)=-24272.342 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=54.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18474.364 E(kin)=393.969 temperature=24.746 | | Etotal =-18868.333 grad(E)=7.836 E(BOND)=685.187 E(ANGL)=305.981 | | E(DIHE)=2836.024 E(IMPR)=75.110 E(VDW )=1440.444 E(ELEC)=-24271.338 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=55.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.178 E(kin)=3.528 temperature=0.222 | | Etotal =11.661 grad(E)=0.090 E(BOND)=7.386 E(ANGL)=4.953 | | E(DIHE)=1.540 E(IMPR)=1.543 E(VDW )=6.008 E(ELEC)=13.973 | | E(HARM)=0.000 E(CDIH)=0.362 E(NCS )=0.000 E(NOE )=1.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18426.472 E(kin)=411.912 temperature=25.873 | | Etotal =-18838.383 grad(E)=8.050 E(BOND)=689.710 E(ANGL)=305.222 | | E(DIHE)=2837.372 E(IMPR)=75.822 E(VDW )=1456.730 E(ELEC)=-24263.074 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=55.507 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.137 E(kin)=28.394 temperature=1.783 | | Etotal =83.531 grad(E)=0.558 E(BOND)=13.557 E(ANGL)=16.249 | | E(DIHE)=2.159 E(IMPR)=4.060 E(VDW )=53.783 E(ELEC)=100.411 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=1.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.10503 18.31558 -6.58456 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= 16023 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18846.839 grad(E)=8.104 E(BOND)=698.503 E(ANGL)=318.038 | | E(DIHE)=2834.531 E(IMPR)=77.079 E(VDW )=1438.852 E(ELEC)=-24272.342 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=54.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18854.810 grad(E)=7.838 E(BOND)=694.588 E(ANGL)=314.531 | | E(DIHE)=2834.459 E(IMPR)=76.410 E(VDW )=1438.750 E(ELEC)=-24272.025 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=54.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18914.481 grad(E)=5.630 E(BOND)=664.100 E(ANGL)=288.404 | | E(DIHE)=2833.865 E(IMPR)=72.105 E(VDW )=1437.914 E(ELEC)=-24269.169 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=54.113 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18969.329 grad(E)=4.566 E(BOND)=626.708 E(ANGL)=265.395 | | E(DIHE)=2832.905 E(IMPR)=73.677 E(VDW )=1436.567 E(ELEC)=-24262.781 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=53.997 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18988.232 grad(E)=6.925 E(BOND)=606.539 E(ANGL)=257.441 | | E(DIHE)=2832.729 E(IMPR)=84.693 E(VDW )=1434.693 E(ELEC)=-24262.582 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=53.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18995.007 grad(E)=4.309 E(BOND)=611.228 E(ANGL)=259.414 | | E(DIHE)=2832.741 E(IMPR)=70.754 E(VDW )=1435.284 E(ELEC)=-24262.648 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=53.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-19024.914 grad(E)=2.401 E(BOND)=600.001 E(ANGL)=250.946 | | E(DIHE)=2832.696 E(IMPR)=64.648 E(VDW )=1433.614 E(ELEC)=-24265.070 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=53.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-19028.042 grad(E)=2.889 E(BOND)=599.324 E(ANGL)=249.049 | | E(DIHE)=2832.740 E(IMPR)=65.728 E(VDW )=1432.963 E(ELEC)=-24266.151 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=53.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19040.824 grad(E)=3.060 E(BOND)=596.326 E(ANGL)=245.405 | | E(DIHE)=2832.292 E(IMPR)=64.688 E(VDW )=1431.627 E(ELEC)=-24269.262 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=53.868 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-19041.077 grad(E)=2.663 E(BOND)=596.387 E(ANGL)=245.630 | | E(DIHE)=2832.318 E(IMPR)=63.569 E(VDW )=1431.778 E(ELEC)=-24268.882 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=53.870 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-19052.466 grad(E)=2.835 E(BOND)=592.736 E(ANGL)=242.304 | | E(DIHE)=2832.363 E(IMPR)=63.885 E(VDW )=1430.290 E(ELEC)=-24272.015 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=53.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19052.475 grad(E)=2.917 E(BOND)=592.689 E(ANGL)=242.243 | | E(DIHE)=2832.366 E(IMPR)=64.115 E(VDW )=1430.250 E(ELEC)=-24272.106 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=53.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-19068.276 grad(E)=1.767 E(BOND)=590.093 E(ANGL)=238.796 | | E(DIHE)=2832.481 E(IMPR)=60.254 E(VDW )=1428.286 E(ELEC)=-24276.156 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=53.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19071.046 grad(E)=2.218 E(BOND)=590.746 E(ANGL)=238.088 | | E(DIHE)=2832.656 E(IMPR)=60.945 E(VDW )=1427.203 E(ELEC)=-24278.683 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=53.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19083.921 grad(E)=2.062 E(BOND)=589.242 E(ANGL)=234.131 | | E(DIHE)=2832.436 E(IMPR)=60.868 E(VDW )=1425.594 E(ELEC)=-24284.421 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=54.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-19084.451 grad(E)=2.513 E(BOND)=589.748 E(ANGL)=233.661 | | E(DIHE)=2832.396 E(IMPR)=62.006 E(VDW )=1425.254 E(ELEC)=-24285.835 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=54.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-19096.641 grad(E)=2.789 E(BOND)=592.290 E(ANGL)=230.765 | | E(DIHE)=2832.132 E(IMPR)=61.875 E(VDW )=1423.810 E(ELEC)=-24296.091 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=54.334 | | 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= 0.0000 ----------------------- | Etotal =-19096.741 grad(E)=2.551 E(BOND)=591.848 E(ANGL)=230.860 | | E(DIHE)=2832.148 E(IMPR)=61.198 E(VDW )=1423.903 E(ELEC)=-24295.248 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=54.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19112.228 grad(E)=1.802 E(BOND)=593.010 E(ANGL)=229.657 | | E(DIHE)=2832.426 E(IMPR)=59.198 E(VDW )=1422.790 E(ELEC)=-24307.942 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=54.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-19113.343 grad(E)=2.261 E(BOND)=594.757 E(ANGL)=230.305 | | E(DIHE)=2832.552 E(IMPR)=60.130 E(VDW )=1422.562 E(ELEC)=-24312.358 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=54.706 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-19124.574 grad(E)=2.793 E(BOND)=596.187 E(ANGL)=229.853 | | E(DIHE)=2832.471 E(IMPR)=61.107 E(VDW )=1421.678 E(ELEC)=-24325.025 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=55.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19124.796 grad(E)=2.437 E(BOND)=595.570 E(ANGL)=229.705 | | E(DIHE)=2832.473 E(IMPR)=60.109 E(VDW )=1421.738 E(ELEC)=-24323.484 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=55.078 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19129.597 grad(E)=3.267 E(BOND)=598.050 E(ANGL)=229.130 | | E(DIHE)=2832.230 E(IMPR)=62.900 E(VDW )=1421.336 E(ELEC)=-24332.768 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=55.422 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-19132.040 grad(E)=1.864 E(BOND)=596.228 E(ANGL)=228.855 | | E(DIHE)=2832.307 E(IMPR)=59.202 E(VDW )=1421.396 E(ELEC)=-24329.368 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=55.292 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-19137.909 grad(E)=1.267 E(BOND)=595.263 E(ANGL)=227.542 | | E(DIHE)=2832.260 E(IMPR)=58.108 E(VDW )=1421.220 E(ELEC)=-24331.619 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=55.338 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-19138.923 grad(E)=1.699 E(BOND)=595.336 E(ANGL)=227.152 | | E(DIHE)=2832.251 E(IMPR)=58.870 E(VDW )=1421.169 E(ELEC)=-24333.013 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=55.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-19145.359 grad(E)=2.029 E(BOND)=594.222 E(ANGL)=225.571 | | E(DIHE)=2832.424 E(IMPR)=59.408 E(VDW )=1420.879 E(ELEC)=-24336.965 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=55.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-19145.463 grad(E)=2.309 E(BOND)=594.222 E(ANGL)=225.460 | | E(DIHE)=2832.454 E(IMPR)=59.999 E(VDW )=1420.857 E(ELEC)=-24337.533 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=55.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-19152.968 grad(E)=1.536 E(BOND)=594.027 E(ANGL)=224.962 | | E(DIHE)=2832.584 E(IMPR)=58.778 E(VDW )=1420.611 E(ELEC)=-24342.870 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=55.154 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-19153.135 grad(E)=1.756 E(BOND)=594.229 E(ANGL)=225.058 | | E(DIHE)=2832.613 E(IMPR)=59.229 E(VDW )=1420.602 E(ELEC)=-24343.788 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=55.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-19159.801 grad(E)=1.130 E(BOND)=592.884 E(ANGL)=224.721 | | E(DIHE)=2832.477 E(IMPR)=58.452 E(VDW )=1420.603 E(ELEC)=-24347.838 | | E(HARM)=0.000 E(CDIH)=3.899 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-19162.044 grad(E)=1.419 E(BOND)=593.306 E(ANGL)=225.344 | | E(DIHE)=2832.393 E(IMPR)=59.106 E(VDW )=1420.770 E(ELEC)=-24351.898 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=54.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-19167.120 grad(E)=1.743 E(BOND)=590.892 E(ANGL)=225.065 | | E(DIHE)=2832.278 E(IMPR)=59.240 E(VDW )=1421.409 E(ELEC)=-24354.466 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=54.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-19167.203 grad(E)=1.538 E(BOND)=590.977 E(ANGL)=224.977 | | E(DIHE)=2832.280 E(IMPR)=58.909 E(VDW )=1421.322 E(ELEC)=-24354.178 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=54.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-19170.406 grad(E)=2.374 E(BOND)=589.855 E(ANGL)=224.562 | | E(DIHE)=2832.184 E(IMPR)=60.138 E(VDW )=1422.041 E(ELEC)=-24357.336 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=54.371 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-19170.944 grad(E)=1.669 E(BOND)=589.956 E(ANGL)=224.519 | | E(DIHE)=2832.205 E(IMPR)=58.787 E(VDW )=1421.818 E(ELEC)=-24356.472 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=54.441 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-19176.154 grad(E)=1.193 E(BOND)=589.896 E(ANGL)=223.852 | | E(DIHE)=2832.071 E(IMPR)=58.080 E(VDW )=1422.347 E(ELEC)=-24360.503 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=54.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-19177.103 grad(E)=1.641 E(BOND)=590.499 E(ANGL)=223.881 | | E(DIHE)=2832.028 E(IMPR)=58.784 E(VDW )=1422.765 E(ELEC)=-24363.094 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=54.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19181.196 grad(E)=2.208 E(BOND)=592.994 E(ANGL)=224.637 | | E(DIHE)=2831.818 E(IMPR)=60.189 E(VDW )=1423.891 E(ELEC)=-24372.616 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=53.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-19181.640 grad(E)=1.636 E(BOND)=592.136 E(ANGL)=224.283 | | E(DIHE)=2831.858 E(IMPR)=58.936 E(VDW )=1423.587 E(ELEC)=-24370.354 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=53.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-19185.913 grad(E)=1.579 E(BOND)=593.816 E(ANGL)=225.084 | | E(DIHE)=2831.798 E(IMPR)=59.117 E(VDW )=1424.673 E(ELEC)=-24378.078 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=53.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-19185.924 grad(E)=1.501 E(BOND)=593.688 E(ANGL)=225.017 | | E(DIHE)=2831.797 E(IMPR)=58.978 E(VDW )=1424.615 E(ELEC)=-24377.708 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=53.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-19190.167 grad(E)=1.264 E(BOND)=593.929 E(ANGL)=224.682 | | E(DIHE)=2831.846 E(IMPR)=58.749 E(VDW )=1425.824 E(ELEC)=-24382.614 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=53.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-19190.299 grad(E)=1.497 E(BOND)=594.154 E(ANGL)=224.726 | | E(DIHE)=2831.864 E(IMPR)=59.134 E(VDW )=1426.100 E(ELEC)=-24383.638 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=53.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-19193.901 grad(E)=1.587 E(BOND)=594.352 E(ANGL)=223.439 | | E(DIHE)=2832.286 E(IMPR)=59.441 E(VDW )=1427.853 E(ELEC)=-24388.500 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=53.468 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-19194.006 grad(E)=1.342 E(BOND)=594.193 E(ANGL)=223.547 | | E(DIHE)=2832.218 E(IMPR)=59.008 E(VDW )=1427.584 E(ELEC)=-24387.802 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=53.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-19198.036 grad(E)=0.877 E(BOND)=594.137 E(ANGL)=222.143 | | E(DIHE)=2832.260 E(IMPR)=58.412 E(VDW )=1428.882 E(ELEC)=-24391.184 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=53.441 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-19198.598 grad(E)=1.138 E(BOND)=594.632 E(ANGL)=221.699 | | E(DIHE)=2832.305 E(IMPR)=58.762 E(VDW )=1429.631 E(ELEC)=-24392.993 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=53.424 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-19202.152 grad(E)=1.303 E(BOND)=594.890 E(ANGL)=222.126 | | E(DIHE)=2831.891 E(IMPR)=58.926 E(VDW )=1431.280 E(ELEC)=-24398.490 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=53.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-19202.172 grad(E)=1.406 E(BOND)=594.988 E(ANGL)=222.211 | | E(DIHE)=2831.859 E(IMPR)=59.067 E(VDW )=1431.422 E(ELEC)=-24398.936 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=53.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-19204.400 grad(E)=1.829 E(BOND)=595.503 E(ANGL)=223.334 | | E(DIHE)=2831.656 E(IMPR)=59.564 E(VDW )=1433.380 E(ELEC)=-24404.958 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=53.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-19204.768 grad(E)=1.276 E(BOND)=595.209 E(ANGL)=222.913 | | E(DIHE)=2831.707 E(IMPR)=58.751 E(VDW )=1432.824 E(ELEC)=-24403.314 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=53.287 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-19207.999 grad(E)=0.911 E(BOND)=594.227 E(ANGL)=222.491 | | E(DIHE)=2831.880 E(IMPR)=58.095 E(VDW )=1433.995 E(ELEC)=-24405.826 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=53.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-19209.057 grad(E)=1.301 E(BOND)=593.923 E(ANGL)=222.512 | | E(DIHE)=2832.072 E(IMPR)=58.345 E(VDW )=1435.226 E(ELEC)=-24408.295 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=53.287 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-19210.072 grad(E)=2.449 E(BOND)=592.676 E(ANGL)=221.405 | | E(DIHE)=2832.290 E(IMPR)=59.983 E(VDW )=1437.840 E(ELEC)=-24411.520 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=53.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-19211.490 grad(E)=1.268 E(BOND)=592.908 E(ANGL)=221.668 | | E(DIHE)=2832.187 E(IMPR)=57.999 E(VDW )=1436.669 E(ELEC)=-24410.128 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=53.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-19213.948 grad(E)=0.907 E(BOND)=592.191 E(ANGL)=220.853 | | E(DIHE)=2832.177 E(IMPR)=57.710 E(VDW )=1438.003 E(ELEC)=-24412.113 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=53.311 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-19213.964 grad(E)=0.979 E(BOND)=592.176 E(ANGL)=220.814 | | E(DIHE)=2832.178 E(IMPR)=57.796 E(VDW )=1438.125 E(ELEC)=-24412.286 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=53.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-19216.032 grad(E)=0.674 E(BOND)=591.955 E(ANGL)=220.756 | | E(DIHE)=2832.171 E(IMPR)=57.252 E(VDW )=1438.918 E(ELEC)=-24414.300 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=53.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-19216.398 grad(E)=0.907 E(BOND)=592.088 E(ANGL)=220.884 | | E(DIHE)=2832.177 E(IMPR)=57.372 E(VDW )=1439.443 E(ELEC)=-24415.572 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=53.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-19218.656 grad(E)=1.102 E(BOND)=592.260 E(ANGL)=220.874 | | E(DIHE)=2832.114 E(IMPR)=57.517 E(VDW )=1440.466 E(ELEC)=-24419.149 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=53.411 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-19218.671 grad(E)=1.197 E(BOND)=592.323 E(ANGL)=220.907 | | E(DIHE)=2832.111 E(IMPR)=57.625 E(VDW )=1440.561 E(ELEC)=-24419.465 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=53.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-19220.625 grad(E)=1.177 E(BOND)=592.952 E(ANGL)=221.116 | | E(DIHE)=2831.996 E(IMPR)=57.672 E(VDW )=1441.665 E(ELEC)=-24423.400 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=53.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-19220.664 grad(E)=1.024 E(BOND)=592.824 E(ANGL)=221.055 | | E(DIHE)=2832.009 E(IMPR)=57.483 E(VDW )=1441.522 E(ELEC)=-24422.916 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=53.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-19222.826 grad(E)=0.720 E(BOND)=592.599 E(ANGL)=220.669 | | E(DIHE)=2831.843 E(IMPR)=57.261 E(VDW )=1442.253 E(ELEC)=-24424.855 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=53.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-19223.412 grad(E)=1.011 E(BOND)=592.803 E(ANGL)=220.614 | | E(DIHE)=2831.718 E(IMPR)=57.587 E(VDW )=1442.920 E(ELEC)=-24426.514 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=53.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-19224.420 grad(E)=1.775 E(BOND)=593.497 E(ANGL)=220.473 | | E(DIHE)=2831.502 E(IMPR)=58.509 E(VDW )=1444.720 E(ELEC)=-24430.706 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=53.719 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-19225.049 grad(E)=1.028 E(BOND)=593.061 E(ANGL)=220.419 | | E(DIHE)=2831.580 E(IMPR)=57.452 E(VDW )=1444.010 E(ELEC)=-24429.104 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=53.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-19226.872 grad(E)=0.902 E(BOND)=593.594 E(ANGL)=220.210 | | E(DIHE)=2831.509 E(IMPR)=57.378 E(VDW )=1445.271 E(ELEC)=-24432.424 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=53.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-19226.896 grad(E)=1.009 E(BOND)=593.711 E(ANGL)=220.213 | | E(DIHE)=2831.502 E(IMPR)=57.490 E(VDW )=1445.438 E(ELEC)=-24432.849 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=53.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-19228.692 grad(E)=0.998 E(BOND)=594.553 E(ANGL)=220.104 | | E(DIHE)=2831.434 E(IMPR)=57.498 E(VDW )=1446.963 E(ELEC)=-24436.871 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=53.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-19228.693 grad(E)=1.013 E(BOND)=594.572 E(ANGL)=220.105 | | E(DIHE)=2831.434 E(IMPR)=57.515 E(VDW )=1446.987 E(ELEC)=-24436.932 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=53.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-19230.567 grad(E)=0.876 E(BOND)=594.848 E(ANGL)=219.770 | | E(DIHE)=2831.264 E(IMPR)=57.606 E(VDW )=1448.613 E(ELEC)=-24440.293 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=53.744 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-19230.570 grad(E)=0.914 E(BOND)=594.878 E(ANGL)=219.766 | | E(DIHE)=2831.258 E(IMPR)=57.658 E(VDW )=1448.688 E(ELEC)=-24440.442 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=53.744 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-19232.560 grad(E)=0.632 E(BOND)=594.114 E(ANGL)=219.148 | | E(DIHE)=2831.201 E(IMPR)=57.380 E(VDW )=1450.178 E(ELEC)=-24442.241 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=53.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-19232.767 grad(E)=0.814 E(BOND)=593.985 E(ANGL)=219.010 | | E(DIHE)=2831.186 E(IMPR)=57.542 E(VDW )=1450.861 E(ELEC)=-24443.035 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=53.748 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-19234.525 grad(E)=1.026 E(BOND)=592.622 E(ANGL)=218.326 | | E(DIHE)=2831.224 E(IMPR)=57.780 E(VDW )=1452.744 E(ELEC)=-24444.999 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=53.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-19234.525 grad(E)=1.031 E(BOND)=592.618 E(ANGL)=218.324 | | E(DIHE)=2831.224 E(IMPR)=57.785 E(VDW )=1452.753 E(ELEC)=-24445.009 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=53.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-19235.656 grad(E)=1.114 E(BOND)=592.359 E(ANGL)=218.508 | | E(DIHE)=2831.261 E(IMPR)=57.720 E(VDW )=1454.743 E(ELEC)=-24448.080 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=53.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-19235.821 grad(E)=0.779 E(BOND)=592.341 E(ANGL)=218.404 | | E(DIHE)=2831.249 E(IMPR)=57.433 E(VDW )=1454.211 E(ELEC)=-24447.274 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=53.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-19237.001 grad(E)=0.561 E(BOND)=592.491 E(ANGL)=218.525 | | E(DIHE)=2831.178 E(IMPR)=57.239 E(VDW )=1455.096 E(ELEC)=-24449.276 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=53.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-19237.606 grad(E)=0.787 E(BOND)=593.068 E(ANGL)=218.947 | | E(DIHE)=2831.088 E(IMPR)=57.326 E(VDW )=1456.358 E(ELEC)=-24452.060 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=53.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-19238.116 grad(E)=1.703 E(BOND)=593.416 E(ANGL)=218.482 | | E(DIHE)=2831.065 E(IMPR)=58.486 E(VDW )=1458.762 E(ELEC)=-24455.902 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=53.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0002 ----------------------- | Etotal =-19238.647 grad(E)=0.939 E(BOND)=593.162 E(ANGL)=218.601 | | E(DIHE)=2831.071 E(IMPR)=57.464 E(VDW )=1457.748 E(ELEC)=-24454.304 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=53.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-19239.985 grad(E)=0.630 E(BOND)=592.989 E(ANGL)=217.918 | | E(DIHE)=2831.112 E(IMPR)=57.337 E(VDW )=1459.248 E(ELEC)=-24456.148 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=53.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-19240.103 grad(E)=0.795 E(BOND)=593.027 E(ANGL)=217.717 | | E(DIHE)=2831.131 E(IMPR)=57.505 E(VDW )=1459.857 E(ELEC)=-24456.881 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=53.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-19241.506 grad(E)=0.619 E(BOND)=592.781 E(ANGL)=217.197 | | E(DIHE)=2831.165 E(IMPR)=57.336 E(VDW )=1461.460 E(ELEC)=-24458.842 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=53.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-19241.689 grad(E)=0.841 E(BOND)=592.783 E(ANGL)=217.018 | | E(DIHE)=2831.190 E(IMPR)=57.543 E(VDW )=1462.298 E(ELEC)=-24459.846 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=53.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-19242.938 grad(E)=1.036 E(BOND)=593.497 E(ANGL)=217.045 | | E(DIHE)=2831.283 E(IMPR)=57.796 E(VDW )=1464.782 E(ELEC)=-24464.396 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=53.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-19242.997 grad(E)=0.842 E(BOND)=593.314 E(ANGL)=217.000 | | E(DIHE)=2831.264 E(IMPR)=57.584 E(VDW )=1464.341 E(ELEC)=-24463.601 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=53.247 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-19244.232 grad(E)=0.784 E(BOND)=594.482 E(ANGL)=217.401 | | E(DIHE)=2831.330 E(IMPR)=57.628 E(VDW )=1466.411 E(ELEC)=-24468.409 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=53.053 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-19244.235 grad(E)=0.747 E(BOND)=594.414 E(ANGL)=217.374 | | E(DIHE)=2831.326 E(IMPR)=57.590 E(VDW )=1466.313 E(ELEC)=-24468.184 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=53.062 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-19245.426 grad(E)=0.656 E(BOND)=594.837 E(ANGL)=217.458 | | E(DIHE)=2831.384 E(IMPR)=57.424 E(VDW )=1467.961 E(ELEC)=-24471.347 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=52.926 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-19245.478 grad(E)=0.803 E(BOND)=595.010 E(ANGL)=217.521 | | E(DIHE)=2831.401 E(IMPR)=57.518 E(VDW )=1468.393 E(ELEC)=-24472.163 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=52.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-19246.432 grad(E)=0.933 E(BOND)=595.181 E(ANGL)=217.449 | | E(DIHE)=2831.444 E(IMPR)=57.632 E(VDW )=1470.589 E(ELEC)=-24475.443 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=52.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-19246.487 grad(E)=0.743 E(BOND)=595.107 E(ANGL)=217.436 | | E(DIHE)=2831.434 E(IMPR)=57.453 E(VDW )=1470.170 E(ELEC)=-24474.825 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=52.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-19247.667 grad(E)=0.590 E(BOND)=594.891 E(ANGL)=217.122 | | E(DIHE)=2831.347 E(IMPR)=57.362 E(VDW )=1471.748 E(ELEC)=-24476.738 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=52.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-19247.846 grad(E)=0.821 E(BOND)=594.905 E(ANGL)=217.039 | | E(DIHE)=2831.302 E(IMPR)=57.547 E(VDW )=1472.658 E(ELEC)=-24477.821 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=52.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-19248.580 grad(E)=1.261 E(BOND)=595.220 E(ANGL)=216.804 | | E(DIHE)=2831.139 E(IMPR)=58.009 E(VDW )=1475.121 E(ELEC)=-24481.294 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=52.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-19248.776 grad(E)=0.823 E(BOND)=595.055 E(ANGL)=216.835 | | E(DIHE)=2831.188 E(IMPR)=57.559 E(VDW )=1474.338 E(ELEC)=-24480.203 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=52.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-19250.035 grad(E)=0.514 E(BOND)=595.469 E(ANGL)=216.843 | | E(DIHE)=2831.168 E(IMPR)=57.281 E(VDW )=1476.029 E(ELEC)=-24483.284 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=52.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-19250.233 grad(E)=0.650 E(BOND)=595.870 E(ANGL)=216.962 | | E(DIHE)=2831.162 E(IMPR)=57.349 E(VDW )=1477.032 E(ELEC)=-24485.078 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=52.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-19251.355 grad(E)=0.597 E(BOND)=595.451 E(ANGL)=216.986 | | E(DIHE)=2831.217 E(IMPR)=57.228 E(VDW )=1478.801 E(ELEC)=-24487.516 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=52.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-19251.413 grad(E)=0.744 E(BOND)=595.409 E(ANGL)=217.039 | | E(DIHE)=2831.236 E(IMPR)=57.318 E(VDW )=1479.314 E(ELEC)=-24488.214 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=52.683 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-19251.973 grad(E)=1.131 E(BOND)=594.716 E(ANGL)=216.963 | | E(DIHE)=2831.248 E(IMPR)=57.501 E(VDW )=1481.657 E(ELEC)=-24490.625 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=52.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-19252.187 grad(E)=0.695 E(BOND)=594.889 E(ANGL)=216.942 | | E(DIHE)=2831.242 E(IMPR)=57.156 E(VDW )=1480.844 E(ELEC)=-24489.796 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=52.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-19253.108 grad(E)=0.474 E(BOND)=594.490 E(ANGL)=216.656 | | E(DIHE)=2831.170 E(IMPR)=57.057 E(VDW )=1482.164 E(ELEC)=-24491.278 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=52.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-19253.265 grad(E)=0.631 E(BOND)=594.359 E(ANGL)=216.556 | | E(DIHE)=2831.129 E(IMPR)=57.197 E(VDW )=1482.986 E(ELEC)=-24492.188 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=52.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-19254.340 grad(E)=0.565 E(BOND)=594.456 E(ANGL)=216.336 | | E(DIHE)=2831.093 E(IMPR)=57.229 E(VDW )=1484.743 E(ELEC)=-24495.055 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=53.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-19254.385 grad(E)=0.688 E(BOND)=594.544 E(ANGL)=216.321 | | E(DIHE)=2831.088 E(IMPR)=57.345 E(VDW )=1485.185 E(ELEC)=-24495.767 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=53.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-19255.032 grad(E)=1.140 E(BOND)=594.881 E(ANGL)=216.323 | | E(DIHE)=2831.130 E(IMPR)=57.772 E(VDW )=1487.440 E(ELEC)=-24499.575 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=53.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-19255.172 grad(E)=0.775 E(BOND)=594.726 E(ANGL)=216.285 | | E(DIHE)=2831.116 E(IMPR)=57.416 E(VDW )=1486.766 E(ELEC)=-24498.447 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=53.206 | | E(COUP)=0.000 E(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 =-19256.134 grad(E)=0.548 E(BOND)=594.899 E(ANGL)=216.253 | | E(DIHE)=2831.168 E(IMPR)=57.232 E(VDW )=1488.338 E(ELEC)=-24501.007 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=53.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-19256.183 grad(E)=0.667 E(BOND)=595.005 E(ANGL)=216.281 | | E(DIHE)=2831.184 E(IMPR)=57.300 E(VDW )=1488.789 E(ELEC)=-24501.732 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=53.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-19256.997 grad(E)=0.656 E(BOND)=595.075 E(ANGL)=215.941 | | E(DIHE)=2831.189 E(IMPR)=57.304 E(VDW )=1490.206 E(ELEC)=-24503.714 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=53.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-19257.003 grad(E)=0.715 E(BOND)=595.094 E(ANGL)=215.918 | | E(DIHE)=2831.190 E(IMPR)=57.351 E(VDW )=1490.341 E(ELEC)=-24503.900 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=53.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-19257.981 grad(E)=0.507 E(BOND)=595.226 E(ANGL)=215.514 | | E(DIHE)=2831.099 E(IMPR)=57.130 E(VDW )=1491.851 E(ELEC)=-24505.809 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=53.350 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-19258.020 grad(E)=0.605 E(BOND)=595.312 E(ANGL)=215.453 | | E(DIHE)=2831.079 E(IMPR)=57.174 E(VDW )=1492.219 E(ELEC)=-24506.268 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=53.351 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-19258.921 grad(E)=0.554 E(BOND)=595.628 E(ANGL)=215.557 | | E(DIHE)=2831.022 E(IMPR)=57.018 E(VDW )=1493.569 E(ELEC)=-24508.641 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=53.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-19258.979 grad(E)=0.706 E(BOND)=595.795 E(ANGL)=215.630 | | E(DIHE)=2831.006 E(IMPR)=57.087 E(VDW )=1494.014 E(ELEC)=-24509.412 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=53.278 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-19259.689 grad(E)=0.874 E(BOND)=596.417 E(ANGL)=215.972 | | E(DIHE)=2830.960 E(IMPR)=57.118 E(VDW )=1495.810 E(ELEC)=-24512.737 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=53.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-19259.740 grad(E)=0.678 E(BOND)=596.252 E(ANGL)=215.878 | | E(DIHE)=2830.969 E(IMPR)=56.982 E(VDW )=1495.437 E(ELEC)=-24512.055 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-19260.661 grad(E)=0.482 E(BOND)=596.438 E(ANGL)=215.968 | | E(DIHE)=2830.924 E(IMPR)=56.899 E(VDW )=1496.728 E(ELEC)=-24514.331 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=53.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-19260.766 grad(E)=0.632 E(BOND)=596.613 E(ANGL)=216.062 | | E(DIHE)=2830.907 E(IMPR)=57.030 E(VDW )=1497.345 E(ELEC)=-24515.402 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=53.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-19261.721 grad(E)=0.603 E(BOND)=596.110 E(ANGL)=215.888 | | E(DIHE)=2830.886 E(IMPR)=56.933 E(VDW )=1499.021 E(ELEC)=-24517.193 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=53.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-19261.725 grad(E)=0.645 E(BOND)=596.091 E(ANGL)=215.886 | | E(DIHE)=2830.886 E(IMPR)=56.958 E(VDW )=1499.144 E(ELEC)=-24517.322 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=53.119 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-19261.937 grad(E)=1.226 E(BOND)=595.222 E(ANGL)=215.768 | | E(DIHE)=2830.867 E(IMPR)=57.420 E(VDW )=1501.015 E(ELEC)=-24518.826 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=53.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-19262.264 grad(E)=0.628 E(BOND)=595.541 E(ANGL)=215.780 | | E(DIHE)=2830.873 E(IMPR)=56.911 E(VDW )=1500.190 E(ELEC)=-24518.170 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=53.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-19262.967 grad(E)=0.410 E(BOND)=595.122 E(ANGL)=215.757 | | E(DIHE)=2830.847 E(IMPR)=56.780 E(VDW )=1501.176 E(ELEC)=-24519.260 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=53.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-19263.090 grad(E)=0.536 E(BOND)=594.959 E(ANGL)=215.804 | | E(DIHE)=2830.834 E(IMPR)=56.836 E(VDW )=1501.801 E(ELEC)=-24519.941 | | E(HARM)=0.000 E(CDIH)=3.430 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-19263.772 grad(E)=0.604 E(BOND)=595.250 E(ANGL)=215.799 | | E(DIHE)=2830.838 E(IMPR)=56.911 E(VDW )=1503.015 E(ELEC)=-24522.268 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=53.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-19263.784 grad(E)=0.691 E(BOND)=595.315 E(ANGL)=215.813 | | E(DIHE)=2830.839 E(IMPR)=56.974 E(VDW )=1503.200 E(ELEC)=-24522.619 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=53.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-19264.476 grad(E)=0.556 E(BOND)=595.839 E(ANGL)=215.822 | | E(DIHE)=2830.879 E(IMPR)=56.813 E(VDW )=1504.646 E(ELEC)=-24525.264 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=53.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-19264.476 grad(E)=0.555 E(BOND)=595.838 E(ANGL)=215.822 | | E(DIHE)=2830.879 E(IMPR)=56.812 E(VDW )=1504.643 E(ELEC)=-24525.258 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=53.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-19265.143 grad(E)=0.402 E(BOND)=595.773 E(ANGL)=215.668 | | E(DIHE)=2830.920 E(IMPR)=56.603 E(VDW )=1505.610 E(ELEC)=-24526.525 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=53.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-19265.370 grad(E)=0.580 E(BOND)=595.850 E(ANGL)=215.606 | | E(DIHE)=2830.968 E(IMPR)=56.575 E(VDW )=1506.601 E(ELEC)=-24527.805 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=53.358 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-19265.942 grad(E)=0.827 E(BOND)=595.869 E(ANGL)=215.095 | | E(DIHE)=2830.939 E(IMPR)=56.597 E(VDW )=1508.597 E(ELEC)=-24529.918 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=53.399 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-19266.027 grad(E)=0.589 E(BOND)=595.818 E(ANGL)=215.200 | | E(DIHE)=2830.945 E(IMPR)=56.441 E(VDW )=1508.065 E(ELEC)=-24529.362 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=53.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-19266.727 grad(E)=0.527 E(BOND)=596.144 E(ANGL)=214.806 | | E(DIHE)=2830.935 E(IMPR)=56.413 E(VDW )=1509.516 E(ELEC)=-24531.444 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=53.417 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-19266.730 grad(E)=0.562 E(BOND)=596.178 E(ANGL)=214.786 | | E(DIHE)=2830.934 E(IMPR)=56.436 E(VDW )=1509.617 E(ELEC)=-24531.589 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=53.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-19267.369 grad(E)=0.586 E(BOND)=596.839 E(ANGL)=214.739 | | E(DIHE)=2830.911 E(IMPR)=56.407 E(VDW )=1511.052 E(ELEC)=-24534.244 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=53.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-19267.369 grad(E)=0.585 E(BOND)=596.837 E(ANGL)=214.739 | | E(DIHE)=2830.911 E(IMPR)=56.406 E(VDW )=1511.048 E(ELEC)=-24534.237 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=53.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-19267.827 grad(E)=0.756 E(BOND)=597.233 E(ANGL)=214.778 | | E(DIHE)=2830.808 E(IMPR)=56.583 E(VDW )=1512.483 E(ELEC)=-24536.621 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=53.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-19267.867 grad(E)=0.575 E(BOND)=597.122 E(ANGL)=214.753 | | E(DIHE)=2830.830 E(IMPR)=56.449 E(VDW )=1512.165 E(ELEC)=-24536.097 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=53.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-19268.500 grad(E)=0.387 E(BOND)=597.123 E(ANGL)=214.707 | | E(DIHE)=2830.745 E(IMPR)=56.435 E(VDW )=1513.217 E(ELEC)=-24537.616 | | E(HARM)=0.000 E(CDIH)=3.465 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-19268.573 grad(E)=0.501 E(BOND)=597.194 E(ANGL)=214.727 | | E(DIHE)=2830.708 E(IMPR)=56.531 E(VDW )=1513.721 E(ELEC)=-24538.336 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=53.424 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-19269.096 grad(E)=0.648 E(BOND)=596.920 E(ANGL)=214.424 | | E(DIHE)=2830.715 E(IMPR)=56.759 E(VDW )=1514.752 E(ELEC)=-24539.571 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=53.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-19269.096 grad(E)=0.630 E(BOND)=596.925 E(ANGL)=214.430 | | E(DIHE)=2830.715 E(IMPR)=56.744 E(VDW )=1514.725 E(ELEC)=-24539.538 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=53.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-19269.680 grad(E)=0.428 E(BOND)=596.681 E(ANGL)=214.288 | | E(DIHE)=2830.790 E(IMPR)=56.613 E(VDW )=1515.682 E(ELEC)=-24540.678 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=53.480 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-19269.688 grad(E)=0.478 E(BOND)=596.666 E(ANGL)=214.281 | | E(DIHE)=2830.801 E(IMPR)=56.633 E(VDW )=1515.810 E(ELEC)=-24540.828 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=53.484 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-19270.210 grad(E)=0.338 E(BOND)=596.486 E(ANGL)=214.414 | | E(DIHE)=2830.851 E(IMPR)=56.505 E(VDW )=1516.408 E(ELEC)=-24541.818 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=53.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-19270.421 grad(E)=0.475 E(BOND)=596.418 E(ANGL)=214.661 | | E(DIHE)=2830.914 E(IMPR)=56.492 E(VDW )=1517.109 E(ELEC)=-24542.956 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=53.491 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-19270.973 grad(E)=0.667 E(BOND)=596.519 E(ANGL)=214.849 | | E(DIHE)=2830.943 E(IMPR)=56.608 E(VDW )=1518.198 E(ELEC)=-24544.989 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=53.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-19271.005 grad(E)=0.532 E(BOND)=596.464 E(ANGL)=214.793 | | E(DIHE)=2830.935 E(IMPR)=56.511 E(VDW )=1517.987 E(ELEC)=-24544.601 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=53.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-19271.385 grad(E)=0.758 E(BOND)=596.480 E(ANGL)=214.527 | | E(DIHE)=2830.965 E(IMPR)=56.635 E(VDW )=1518.778 E(ELEC)=-24545.649 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=53.402 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-19271.438 grad(E)=0.544 E(BOND)=596.448 E(ANGL)=214.577 | | E(DIHE)=2830.957 E(IMPR)=56.503 E(VDW )=1518.571 E(ELEC)=-24545.378 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=53.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-19271.953 grad(E)=0.402 E(BOND)=596.384 E(ANGL)=214.252 | | E(DIHE)=2830.980 E(IMPR)=56.384 E(VDW )=1519.156 E(ELEC)=-24545.972 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=53.381 | | E(COUP)=0.000 E(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 =-19271.972 grad(E)=0.478 E(BOND)=596.394 E(ANGL)=214.193 | | E(DIHE)=2830.987 E(IMPR)=56.412 E(VDW )=1519.293 E(ELEC)=-24546.109 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=53.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-19272.424 grad(E)=0.504 E(BOND)=596.321 E(ANGL)=214.179 | | E(DIHE)=2830.972 E(IMPR)=56.333 E(VDW )=1519.909 E(ELEC)=-24546.957 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=53.350 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-19272.429 grad(E)=0.557 E(BOND)=596.323 E(ANGL)=214.184 | | E(DIHE)=2830.970 E(IMPR)=56.352 E(VDW )=1519.978 E(ELEC)=-24547.051 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=53.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-19272.910 grad(E)=0.432 E(BOND)=596.446 E(ANGL)=214.373 | | E(DIHE)=2830.896 E(IMPR)=56.150 E(VDW )=1520.704 E(ELEC)=-24548.252 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=53.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-19272.912 grad(E)=0.455 E(BOND)=596.459 E(ANGL)=214.387 | | E(DIHE)=2830.892 E(IMPR)=56.154 E(VDW )=1520.744 E(ELEC)=-24548.319 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=53.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-19273.342 grad(E)=0.381 E(BOND)=596.740 E(ANGL)=214.469 | | E(DIHE)=2830.837 E(IMPR)=56.130 E(VDW )=1521.210 E(ELEC)=-24549.482 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=53.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-19273.398 grad(E)=0.527 E(BOND)=596.930 E(ANGL)=214.539 | | E(DIHE)=2830.810 E(IMPR)=56.203 E(VDW )=1521.452 E(ELEC)=-24550.079 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=53.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-19273.839 grad(E)=0.498 E(BOND)=597.335 E(ANGL)=214.515 | | E(DIHE)=2830.759 E(IMPR)=56.162 E(VDW )=1522.141 E(ELEC)=-24551.495 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=53.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-19273.843 grad(E)=0.454 E(BOND)=597.292 E(ANGL)=214.512 | | E(DIHE)=2830.763 E(IMPR)=56.141 E(VDW )=1522.082 E(ELEC)=-24551.376 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=53.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-19274.322 grad(E)=0.328 E(BOND)=597.158 E(ANGL)=214.271 | | E(DIHE)=2830.672 E(IMPR)=56.093 E(VDW )=1522.556 E(ELEC)=-24551.801 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=53.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-19274.446 grad(E)=0.468 E(BOND)=597.137 E(ANGL)=214.131 | | E(DIHE)=2830.601 E(IMPR)=56.158 E(VDW )=1522.956 E(ELEC)=-24552.151 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=53.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-19274.808 grad(E)=0.772 E(BOND)=597.225 E(ANGL)=214.024 | | E(DIHE)=2830.418 E(IMPR)=56.505 E(VDW )=1523.737 E(ELEC)=-24553.378 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=53.230 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-19274.877 grad(E)=0.535 E(BOND)=597.165 E(ANGL)=214.032 | | E(DIHE)=2830.469 E(IMPR)=56.297 E(VDW )=1523.510 E(ELEC)=-24553.028 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=53.239 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-19275.320 grad(E)=0.441 E(BOND)=597.363 E(ANGL)=214.075 | | E(DIHE)=2830.421 E(IMPR)=56.330 E(VDW )=1523.997 E(ELEC)=-24554.138 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=53.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-19275.320 grad(E)=0.454 E(BOND)=597.371 E(ANGL)=214.078 | | E(DIHE)=2830.420 E(IMPR)=56.338 E(VDW )=1524.011 E(ELEC)=-24554.170 | | E(HARM)=0.000 E(CDIH)=3.421 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-19275.752 grad(E)=0.349 E(BOND)=597.495 E(ANGL)=214.219 | | E(DIHE)=2830.488 E(IMPR)=56.199 E(VDW )=1524.296 E(ELEC)=-24555.070 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=53.185 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-19275.816 grad(E)=0.481 E(BOND)=597.611 E(ANGL)=214.329 | | E(DIHE)=2830.528 E(IMPR)=56.211 E(VDW )=1524.458 E(ELEC)=-24555.571 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=53.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-19276.083 grad(E)=0.776 E(BOND)=597.403 E(ANGL)=214.470 | | E(DIHE)=2830.586 E(IMPR)=56.265 E(VDW )=1524.929 E(ELEC)=-24556.352 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=53.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-19276.155 grad(E)=0.509 E(BOND)=597.443 E(ANGL)=214.408 | | E(DIHE)=2830.567 E(IMPR)=56.140 E(VDW )=1524.778 E(ELEC)=-24556.106 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=53.149 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-19276.594 grad(E)=0.323 E(BOND)=596.992 E(ANGL)=214.319 | | E(DIHE)=2830.560 E(IMPR)=56.046 E(VDW )=1525.091 E(ELEC)=-24556.217 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=53.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-19276.635 grad(E)=0.406 E(BOND)=596.845 E(ANGL)=214.306 | | E(DIHE)=2830.559 E(IMPR)=56.075 E(VDW )=1525.224 E(ELEC)=-24556.261 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=53.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-19277.066 grad(E)=0.298 E(BOND)=596.535 E(ANGL)=214.167 | | E(DIHE)=2830.615 E(IMPR)=56.070 E(VDW )=1525.370 E(ELEC)=-24556.437 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=53.137 | | 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-19277.154 grad(E)=0.419 E(BOND)=596.391 E(ANGL)=214.120 | | E(DIHE)=2830.657 E(IMPR)=56.142 E(VDW )=1525.476 E(ELEC)=-24556.559 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=53.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-19277.513 grad(E)=0.652 E(BOND)=596.655 E(ANGL)=214.161 | | E(DIHE)=2830.727 E(IMPR)=56.288 E(VDW )=1525.608 E(ELEC)=-24557.621 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=53.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-19277.551 grad(E)=0.489 E(BOND)=596.566 E(ANGL)=214.133 | | E(DIHE)=2830.709 E(IMPR)=56.182 E(VDW )=1525.575 E(ELEC)=-24557.371 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=53.179 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-19277.921 grad(E)=0.447 E(BOND)=596.952 E(ANGL)=214.212 | | E(DIHE)=2830.746 E(IMPR)=56.115 E(VDW )=1525.645 E(ELEC)=-24558.284 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=53.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-19277.923 grad(E)=0.418 E(BOND)=596.923 E(ANGL)=214.203 | | E(DIHE)=2830.744 E(IMPR)=56.105 E(VDW )=1525.640 E(ELEC)=-24558.227 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=53.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-19278.280 grad(E)=0.332 E(BOND)=597.058 E(ANGL)=214.140 | | E(DIHE)=2830.776 E(IMPR)=56.008 E(VDW )=1525.657 E(ELEC)=-24558.610 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=53.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-19278.319 grad(E)=0.444 E(BOND)=597.152 E(ANGL)=214.131 | | E(DIHE)=2830.791 E(IMPR)=56.031 E(VDW )=1525.667 E(ELEC)=-24558.783 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=53.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-19278.653 grad(E)=0.507 E(BOND)=597.178 E(ANGL)=213.878 | | E(DIHE)=2830.780 E(IMPR)=56.034 E(VDW )=1525.666 E(ELEC)=-24558.896 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=53.311 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-19278.661 grad(E)=0.435 E(BOND)=597.164 E(ANGL)=213.905 | | E(DIHE)=2830.781 E(IMPR)=56.001 E(VDW )=1525.665 E(ELEC)=-24558.881 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=53.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-19279.046 grad(E)=0.367 E(BOND)=597.149 E(ANGL)=213.691 | | E(DIHE)=2830.795 E(IMPR)=56.019 E(VDW )=1525.636 E(ELEC)=-24559.075 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=53.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-19279.059 grad(E)=0.435 E(BOND)=597.164 E(ANGL)=213.657 | | E(DIHE)=2830.799 E(IMPR)=56.061 E(VDW )=1525.631 E(ELEC)=-24559.116 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=53.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-19279.348 grad(E)=0.618 E(BOND)=597.306 E(ANGL)=213.653 | | E(DIHE)=2830.827 E(IMPR)=56.246 E(VDW )=1525.595 E(ELEC)=-24559.732 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=53.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-19279.371 grad(E)=0.477 E(BOND)=597.259 E(ANGL)=213.644 | | E(DIHE)=2830.820 E(IMPR)=56.152 E(VDW )=1525.601 E(ELEC)=-24559.601 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=53.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-19279.731 grad(E)=0.333 E(BOND)=597.421 E(ANGL)=213.817 | | E(DIHE)=2830.811 E(IMPR)=56.139 E(VDW )=1525.596 E(ELEC)=-24560.228 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=53.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-19279.739 grad(E)=0.383 E(BOND)=597.462 E(ANGL)=213.856 | | E(DIHE)=2830.810 E(IMPR)=56.169 E(VDW )=1525.597 E(ELEC)=-24560.339 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=53.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-19280.089 grad(E)=0.266 E(BOND)=597.430 E(ANGL)=213.940 | | E(DIHE)=2830.724 E(IMPR)=56.191 E(VDW )=1525.627 E(ELEC)=-24560.620 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=53.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-19280.191 grad(E)=0.370 E(BOND)=597.481 E(ANGL)=214.067 | | E(DIHE)=2830.650 E(IMPR)=56.278 E(VDW )=1525.659 E(ELEC)=-24560.872 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=53.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-19280.496 grad(E)=0.615 E(BOND)=597.191 E(ANGL)=213.849 | | E(DIHE)=2830.580 E(IMPR)=56.477 E(VDW )=1525.744 E(ELEC)=-24560.819 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=53.104 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-19280.522 grad(E)=0.476 E(BOND)=597.231 E(ANGL)=213.881 | | E(DIHE)=2830.594 E(IMPR)=56.384 E(VDW )=1525.724 E(ELEC)=-24560.831 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=53.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-19280.842 grad(E)=0.389 E(BOND)=596.970 E(ANGL)=213.752 | | E(DIHE)=2830.570 E(IMPR)=56.296 E(VDW )=1525.808 E(ELEC)=-24560.711 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=53.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-19280.842 grad(E)=0.378 E(BOND)=596.976 E(ANGL)=213.755 | | E(DIHE)=2830.571 E(IMPR)=56.293 E(VDW )=1525.806 E(ELEC)=-24560.715 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=53.058 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.800 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.362 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.222 E(NOE)= 2.466 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 2 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 2 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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= 2.921 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.956 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.156 E(NOE)= 1.217 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.972 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.172 E(NOE)= 1.474 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.800 ========== spectrum 1 restraint 39 ========== set-i-atoms 108 VAL HA set-j-atoms 108 VAL HB R= 2.977 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.147 E(NOE)= 1.085 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.233 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.885 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 67 ========== set-i-atoms 23 THR HB set-j-atoms 24 VAL HN R= 3.318 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.178 E(NOE)= 1.582 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.420 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.180 E(NOE)= 1.619 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.362 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.222 E(NOE)= 2.466 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.332 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.567 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.117 E(NOE)= 0.680 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.587 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.196 E(NOE)= 1.918 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.636 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.519 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.456 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.156 E(NOE)= 1.212 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.464 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.164 E(NOE)= 1.340 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.198 E(NOE)= 1.951 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.710 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.160 E(NOE)= 1.277 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.292 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.122 E(NOE)= 0.745 ========== spectrum 1 restraint 263 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.165 E(NOE)= 1.356 ========== spectrum 1 restraint 297 ========== set-i-atoms 49 TRP HB2 set-j-atoms 49 TRP HD1 R= 3.694 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.114 E(NOE)= 0.652 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.588 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.118 E(NOE)= 0.694 ========== spectrum 1 restraint 667 ========== set-i-atoms 123 LEU HA set-j-atoms 124 ALA HN R= 3.056 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.196 E(NOE)= 1.922 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.481 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.834 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.134 E(NOE)= 0.898 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.559 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.436 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.136 E(NOE)= 0.918 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.628 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.148 E(NOE)= 1.094 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.885 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.219 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.179 E(NOE)= 1.602 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 36 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 36 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.270060E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.550 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.550424 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 79 N | 79 CA ) 1.408 1.458 -0.050 0.636 250.000 ( 94 N | 94 CA ) 1.407 1.458 -0.051 0.645 250.000 ( 95 N | 95 CA ) 1.402 1.458 -0.056 0.773 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.899 250.000 ( 96 C | 97 N ) 1.276 1.329 -0.053 0.713 250.000 ( 111 N | 111 CA ) 1.404 1.458 -0.054 0.738 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.182825E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 CB | 9 CA | 9 C ) 116.264 110.109 6.154 2.884 250.000 ( 23 HB | 23 CB | 23 OG1 ) 115.473 108.693 6.780 0.700 50.000 ( 31 HN | 31 N | 31 CA ) 113.247 119.237 -5.990 0.546 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.976 109.283 -6.307 0.606 50.000 ( 30 C | 31 N | 31 HN ) 125.249 119.249 6.000 0.548 50.000 ( 38 CA | 38 CB | 38 HB2 ) 103.733 109.283 -5.550 0.469 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.278 108.693 5.585 0.475 50.000 ( 46 CA | 46 CB | 46 HB ) 103.157 108.278 -5.120 0.399 50.000 ( 74 CE | 74 NZ | 74 HZ2 ) 114.815 109.469 5.346 0.435 50.000 ( 95 N | 95 CA | 95 C ) 105.588 111.140 -5.552 2.347 250.000 ( 97 HN | 97 N | 97 CA ) 114.148 119.237 -5.089 0.394 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.828 109.283 -5.455 0.453 50.000 ( 114 N | 114 CA | 114 CB ) 116.062 110.476 5.586 2.376 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.444 109.283 -6.840 0.713 50.000 ( 123 HN | 123 N | 123 CA ) 113.150 119.237 -6.086 0.564 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.087 109.283 -5.196 0.411 50.000 ( 123 CB | 123 CG | 123 HG ) 100.358 109.249 -8.891 1.204 50.000 ( 122 C | 123 N | 123 HN ) 125.058 119.249 5.809 0.514 50.000 ( 123 C | 124 N | 124 HN ) 113.155 119.249 -6.094 0.566 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.029 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02938 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.283 180.000 -5.717 0.996 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.056 180.000 -5.944 1.076 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.491 180.000 5.509 0.924 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.401 180.000 -5.599 0.955 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.463 180.000 6.537 1.302 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 172.861 180.000 7.139 1.552 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.051 180.000 5.949 1.078 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.141 180.000 -5.859 1.046 100.000 0 ( 109 CA | 109 C | 110 N | 110 CA ) -172.706 180.000 -7.294 1.621 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 166.917 180.000 13.083 5.214 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.845 180.000 -7.155 1.559 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -174.258 180.000 -5.742 1.004 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.163 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.16263 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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 5341 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5341 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 206383 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4672.578 grad(E)=2.610 E(BOND)=61.317 E(ANGL)=170.661 | | E(DIHE)=566.114 E(IMPR)=56.293 E(VDW )=-560.564 E(ELEC)=-5022.872 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=53.058 | | 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 | ------------------------------------------------------------------------------- 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 5341 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_13.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= 5341 current= 0 HEAP: maximum use= 2590822 current use= 822672 X-PLOR: total CPU time= 1000.4900 s X-PLOR: entry time at 01:14:20 11-Sep-04 X-PLOR: exit time at 01:31:02 11-Sep-04