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 01:14:36 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_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.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_16.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -466.562 COOR>REMARK E-NOE_restraints: 38.7684 COOR>REMARK E-CDIH_restraints: 2.83911 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.30846E-02 COOR>REMARK RMS-CDIH_restraints: 0.501895 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 25 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 22:26:05 created by user: COOR>ATOM 1 HA MET 1 2.399 -1.008 -1.449 1.00 0.00 COOR>ATOM 2 CB MET 1 1.170 0.478 -2.384 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: waterrefine16.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.991000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.360000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 71.757000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.417000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.642000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.735000 X-PLOR>evaluate ($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= 1966(MAXA= 36000) NBOND= 1989(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2614(MAXA= 36000) NBOND= 2421(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2128(MAXA= 36000) NBOND= 2097(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2529(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2170(MAXA= 36000) NBOND= 2125(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2818(MAXA= 36000) NBOND= 2557(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2170(MAXA= 36000) NBOND= 2125(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2818(MAXA= 36000) NBOND= 2557(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2170(MAXA= 36000) NBOND= 2125(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2818(MAXA= 36000) NBOND= 2557(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2194(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3686(MAXT= 36000) NGRP= 206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2842(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3902(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2347(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 257(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 473(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2386(MAXA= 36000) NBOND= 2269(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3034(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2386(MAXA= 36000) NBOND= 2269(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3034(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2500(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3788(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3148(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3352(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2869(MAXA= 36000) NBOND= 2591(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3517(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2869(MAXA= 36000) NBOND= 2591(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3517(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2884(MAXA= 36000) NBOND= 2601(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3532(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 652(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2998(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 474(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3646(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 4170(MAXT= 36000) NGRP= 690(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3043(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3691(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3043(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3691(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3100(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3177(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3274(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3922(MAXA= 36000) NBOND= 3293(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 782(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3274(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3922(MAXA= 36000) NBOND= 3293(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 782(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3274(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3922(MAXA= 36000) NBOND= 3293(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 782(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3433(MAXA= 36000) NBOND= 2967(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4081(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4375(MAXA= 36000) NBOND= 3595(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 719(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 719(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3877(MAXA= 36000) NBOND= 3263(MAXB= 36000) NTHETA= 4247(MAXT= 36000) NGRP= 767(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4525(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4463(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4723(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 4529(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 4510(MAXA= 36000) NBOND= 3685(MAXB= 36000) NTHETA= 4458(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5158(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4674(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4461(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5167(MAXA= 36000) NBOND= 4123(MAXB= 36000) NTHETA= 4677(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4720(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4528(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5368(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4744(MAXT= 36000) NGRP= 1264(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4741(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4535(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5389(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4751(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4559(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5002(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 4622(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5650(MAXA= 36000) NBOND= 4445(MAXB= 36000) NTHETA= 4838(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5122(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4662(MAXT= 36000) NGRP= 1182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5770(MAXA= 36000) NBOND= 4525(MAXB= 36000) NTHETA= 4878(MAXT= 36000) NGRP= 1398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5122(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4662(MAXT= 36000) NGRP= 1182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5770(MAXA= 36000) NBOND= 4525(MAXB= 36000) NTHETA= 4878(MAXT= 36000) NGRP= 1398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5122(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4662(MAXT= 36000) NGRP= 1182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5770(MAXA= 36000) NBOND= 4525(MAXB= 36000) NTHETA= 4878(MAXT= 36000) NGRP= 1398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 5140(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5788(MAXA= 36000) NBOND= 4537(MAXB= 36000) NTHETA= 4884(MAXT= 36000) NGRP= 1404(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5242(MAXA= 36000) NBOND= 4173(MAXB= 36000) NTHETA= 4702(MAXT= 36000) NGRP= 1222(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4707(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5602(MAXA= 36000) NBOND= 4413(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 4845(MAXB= 36000) NTHETA= 5038(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6424(MAXA= 36000) NBOND= 4961(MAXB= 36000) NTHETA= 5096(MAXT= 36000) NGRP= 1616(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5923(MAXA= 36000) NBOND= 4627(MAXB= 36000) NTHETA= 4929(MAXT= 36000) NGRP= 1449(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6571(MAXA= 36000) NBOND= 5059(MAXB= 36000) NTHETA= 5145(MAXT= 36000) NGRP= 1665(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5923(MAXA= 36000) NBOND= 4627(MAXB= 36000) NTHETA= 4929(MAXT= 36000) NGRP= 1449(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6571(MAXA= 36000) NBOND= 5059(MAXB= 36000) NTHETA= 5145(MAXT= 36000) NGRP= 1665(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4629(MAXB= 36000) NTHETA= 4930(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5061(MAXB= 36000) NTHETA= 5146(MAXT= 36000) NGRP= 1666(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6607(MAXA= 36000) NBOND= 5083(MAXB= 36000) NTHETA= 5157(MAXT= 36000) NGRP= 1677(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(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= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(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 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5959 SELRPN: 1960 atoms have been selected out of 5959 SELRPN: 1960 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11997 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15047 exclusions, 5050 interactions(1-4) and 9997 GB exclusions NBONDS: found 573196 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11399.966 grad(E)=15.315 E(BOND)=231.501 E(ANGL)=87.256 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1137.323 E(ELEC)=-13830.162 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11490.537 grad(E)=14.325 E(BOND)=235.356 E(ANGL)=92.721 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1128.588 E(ELEC)=-13921.318 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11666.294 grad(E)=13.729 E(BOND)=342.397 E(ANGL)=241.741 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1092.596 E(ELEC)=-14317.145 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11868.384 grad(E)=12.759 E(BOND)=493.772 E(ANGL)=149.696 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1065.468 E(ELEC)=-14551.436 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11951.767 grad(E)=13.074 E(BOND)=765.426 E(ANGL)=96.895 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1037.008 E(ELEC)=-14825.212 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12236.983 grad(E)=12.727 E(BOND)=813.990 E(ANGL)=100.809 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1037.247 E(ELEC)=-15163.145 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-12415.420 grad(E)=14.305 E(BOND)=1178.736 E(ANGL)=131.254 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1056.065 E(ELEC)=-15755.592 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12807.466 grad(E)=17.025 E(BOND)=1015.337 E(ANGL)=224.213 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1117.491 E(ELEC)=-16138.623 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12818.534 grad(E)=15.848 E(BOND)=1015.090 E(ANGL)=174.347 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1103.942 E(ELEC)=-16086.029 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13287.975 grad(E)=14.014 E(BOND)=926.735 E(ANGL)=151.192 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1148.711 E(ELEC)=-16488.729 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13289.735 grad(E)=14.257 E(BOND)=930.638 E(ANGL)=165.767 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1153.925 E(ELEC)=-16514.181 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13460.639 grad(E)=13.537 E(BOND)=622.540 E(ANGL)=147.237 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1145.829 E(ELEC)=-16350.362 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13476.235 grad(E)=12.700 E(BOND)=671.107 E(ANGL)=119.177 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1146.958 E(ELEC)=-16387.593 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-13558.646 grad(E)=12.301 E(BOND)=574.502 E(ANGL)=101.669 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1143.728 E(ELEC)=-16352.661 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13576.860 grad(E)=12.615 E(BOND)=522.716 E(ANGL)=111.084 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1141.918 E(ELEC)=-16326.694 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13650.982 grad(E)=12.943 E(BOND)=445.936 E(ANGL)=202.764 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1122.735 E(ELEC)=-16396.533 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13653.088 grad(E)=12.678 E(BOND)=454.383 E(ANGL)=179.898 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1125.117 E(ELEC)=-16386.603 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13779.264 grad(E)=12.514 E(BOND)=411.518 E(ANGL)=168.095 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1113.660 E(ELEC)=-16446.654 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-13876.794 grad(E)=13.336 E(BOND)=442.356 E(ANGL)=161.066 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1106.147 E(ELEC)=-16560.480 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14102.069 grad(E)=13.663 E(BOND)=629.309 E(ANGL)=144.569 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1073.385 E(ELEC)=-16923.448 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14102.105 grad(E)=13.695 E(BOND)=633.064 E(ANGL)=145.621 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1073.190 E(ELEC)=-16928.096 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14171.791 grad(E)=13.852 E(BOND)=985.800 E(ANGL)=157.543 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1033.549 E(ELEC)=-17322.800 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14236.533 grad(E)=12.360 E(BOND)=800.018 E(ANGL)=103.930 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1046.991 E(ELEC)=-17161.589 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14286.262 grad(E)=12.198 E(BOND)=733.175 E(ANGL)=103.906 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1043.575 E(ELEC)=-17141.034 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-14332.150 grad(E)=12.462 E(BOND)=639.581 E(ANGL)=112.736 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1036.906 E(ELEC)=-17095.490 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573465 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-14396.087 grad(E)=13.539 E(BOND)=565.376 E(ANGL)=183.611 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1049.485 E(ELEC)=-17168.676 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14405.436 grad(E)=12.819 E(BOND)=577.873 E(ANGL)=147.124 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1045.242 E(ELEC)=-17149.791 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14507.308 grad(E)=12.557 E(BOND)=549.978 E(ANGL)=143.169 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1069.590 E(ELEC)=-17244.162 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14527.879 grad(E)=12.858 E(BOND)=565.092 E(ANGL)=153.730 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1093.302 E(ELEC)=-17314.119 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14562.926 grad(E)=14.100 E(BOND)=534.497 E(ANGL)=160.361 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1107.564 E(ELEC)=-17339.463 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-14598.507 grad(E)=12.510 E(BOND)=539.091 E(ANGL)=116.076 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1100.953 E(ELEC)=-17328.744 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-14678.159 grad(E)=12.188 E(BOND)=568.035 E(ANGL)=109.822 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1108.924 E(ELEC)=-17439.056 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-14735.556 grad(E)=12.817 E(BOND)=701.343 E(ANGL)=139.856 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1133.108 E(ELEC)=-17683.979 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-14739.585 grad(E)=12.492 E(BOND)=667.001 E(ANGL)=126.764 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1127.550 E(ELEC)=-17635.016 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-14865.302 grad(E)=12.544 E(BOND)=761.607 E(ANGL)=119.330 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1172.667 E(ELEC)=-17893.024 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-14870.248 grad(E)=12.746 E(BOND)=803.449 E(ANGL)=124.848 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1188.326 E(ELEC)=-17960.987 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574063 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-14853.317 grad(E)=15.368 E(BOND)=735.954 E(ANGL)=232.588 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1270.925 E(ELEC)=-18066.900 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-14949.964 grad(E)=12.717 E(BOND)=737.080 E(ANGL)=126.565 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1226.130 E(ELEC)=-18013.855 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15049.880 grad(E)=12.194 E(BOND)=627.151 E(ANGL)=111.372 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1252.438 E(ELEC)=-18014.957 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-15068.068 grad(E)=12.262 E(BOND)=587.168 E(ANGL)=114.861 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1271.302 E(ELEC)=-18015.516 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- 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 5959 X-PLOR> vector do (refx=x) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15047 exclusions, 5050 interactions(1-4) and 9997 GB exclusions NBONDS: found 574082 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 =-15068.068 grad(E)=12.262 E(BOND)=587.168 E(ANGL)=114.861 | | E(DIHE)=932.271 E(IMPR)=0.238 E(VDW )=1271.302 E(ELEC)=-18015.516 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=38.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15058.882 grad(E)=11.988 E(BOND)=577.889 E(ANGL)=114.321 | | E(DIHE)=932.216 E(IMPR)=21.553 E(VDW )=1269.819 E(ELEC)=-18016.166 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=38.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15069.824 grad(E)=12.224 E(BOND)=585.822 E(ANGL)=114.783 | | E(DIHE)=932.263 E(IMPR)=0.238 E(VDW )=1271.089 E(ELEC)=-18015.609 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=38.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15053.748 grad(E)=12.099 E(BOND)=581.834 E(ANGL)=114.550 | | E(DIHE)=932.239 E(IMPR)=21.525 E(VDW )=1270.454 E(ELEC)=-18015.887 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=38.716 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15070.146 grad(E)=12.217 E(BOND)=585.576 E(ANGL)=114.768 | | E(DIHE)=932.261 E(IMPR)=0.238 E(VDW )=1271.050 E(ELEC)=-18015.626 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=38.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15051.322 grad(E)=12.152 E(BOND)=583.700 E(ANGL)=114.659 | | E(DIHE)=932.250 E(IMPR)=21.512 E(VDW )=1270.751 E(ELEC)=-18015.757 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15070.217 grad(E)=12.216 E(BOND)=585.522 E(ANGL)=114.765 | | E(DIHE)=932.261 E(IMPR)=0.238 E(VDW )=1271.041 E(ELEC)=-18015.630 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=38.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15071.408 grad(E)=12.190 E(BOND)=584.610 E(ANGL)=114.712 | | E(DIHE)=932.256 E(IMPR)=0.238 E(VDW )=1270.896 E(ELEC)=-18015.693 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=38.744 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.002 grad(E)=12.177 E(BOND)=584.155 E(ANGL)=114.685 | | E(DIHE)=932.253 E(IMPR)=0.238 E(VDW )=1270.824 E(ELEC)=-18015.725 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15051.027 grad(E)=12.158 E(BOND)=583.927 E(ANGL)=114.672 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.788 E(ELEC)=-18015.741 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.003 grad(E)=12.177 E(BOND)=584.154 E(ANGL)=114.685 | | E(DIHE)=932.253 E(IMPR)=0.238 E(VDW )=1270.824 E(ELEC)=-18015.725 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.151 grad(E)=12.174 E(BOND)=584.041 E(ANGL)=114.678 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.806 E(ELEC)=-18015.733 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.225 grad(E)=12.172 E(BOND)=583.984 E(ANGL)=114.675 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.797 E(ELEC)=-18015.737 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.990 grad(E)=12.159 E(BOND)=583.956 E(ANGL)=114.673 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.792 E(ELEC)=-18015.739 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.225 grad(E)=12.172 E(BOND)=583.984 E(ANGL)=114.675 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.797 E(ELEC)=-18015.737 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.244 grad(E)=12.172 E(BOND)=583.970 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.981 grad(E)=12.159 E(BOND)=583.963 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.793 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.244 grad(E)=12.172 E(BOND)=583.970 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.248 grad(E)=12.172 E(BOND)=583.966 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.965 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.980 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.793 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.965 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.793 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.965 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.965 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.965 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15062.953 grad(E)=11.900 E(BOND)=574.773 E(ANGL)=114.140 | | E(DIHE)=932.197 E(IMPR)=21.576 E(VDW )=1269.307 E(ELEC)=-18016.391 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=38.646 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15052.699 grad(E)=12.122 E(BOND)=582.642 E(ANGL)=114.597 | | E(DIHE)=932.244 E(IMPR)=21.519 E(VDW )=1270.582 E(ELEC)=-18015.831 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=38.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15051.014 grad(E)=12.159 E(BOND)=583.937 E(ANGL)=114.672 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.789 E(ELEC)=-18015.740 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.979 grad(E)=12.159 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=21.510 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.84700 43.46317 0.22754 velocity [A/ps] : 0.00735 -0.01224 0.00718 ang. mom. [amu A/ps] : -2902.29082 -24353.41850 285925.13676 kin. ener. [Kcal/mol] : 0.09096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84700 43.46317 0.22754 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)=-13307.438 E(kin)=1764.814 temperature=99.356 | | Etotal =-15072.251 grad(E)=12.172 E(BOND)=583.964 E(ANGL)=114.674 | | E(DIHE)=932.252 E(IMPR)=0.238 E(VDW )=1270.794 E(ELEC)=-18015.738 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13133.566 E(kin)=1790.892 temperature=100.824 | | Etotal =-14924.458 grad(E)=15.074 E(BOND)=838.956 E(ANGL)=507.412 | | E(DIHE)=897.635 E(IMPR)=55.925 E(VDW )=883.081 E(ELEC)=-18922.286 | | E(HARM)=783.833 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=24.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13056.272 E(kin)=1756.775 temperature=98.904 | | Etotal =-14813.047 grad(E)=14.510 E(BOND)=763.877 E(ANGL)=426.481 | | E(DIHE)=904.202 E(IMPR)=45.882 E(VDW )=892.730 E(ELEC)=-18534.941 | | E(HARM)=663.468 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=18.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.917 E(kin)=129.935 temperature=7.315 | | Etotal =126.221 grad(E)=1.374 E(BOND)=66.952 E(ANGL)=85.134 | | E(DIHE)=10.693 E(IMPR)=12.320 E(VDW )=120.638 E(ELEC)=278.601 | | E(HARM)=303.183 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=7.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13482.495 E(kin)=1825.845 temperature=102.792 | | Etotal =-15308.340 grad(E)=14.489 E(BOND)=691.838 E(ANGL)=536.864 | | E(DIHE)=884.231 E(IMPR)=83.978 E(VDW )=893.990 E(ELEC)=-19213.217 | | E(HARM)=790.414 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=19.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13329.570 E(kin)=1835.521 temperature=103.337 | | Etotal =-15165.091 grad(E)=14.053 E(BOND)=745.172 E(ANGL)=516.108 | | E(DIHE)=888.930 E(IMPR)=77.963 E(VDW )=895.285 E(ELEC)=-19131.921 | | E(HARM)=815.510 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.055 E(kin)=76.986 temperature=4.334 | | Etotal =104.289 grad(E)=0.964 E(BOND)=56.783 E(ANGL)=39.524 | | E(DIHE)=3.935 E(IMPR)=6.959 E(VDW )=26.600 E(ELEC)=97.881 | | E(HARM)=13.489 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=1.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13192.921 E(kin)=1796.148 temperature=101.120 | | Etotal =-14989.069 grad(E)=14.281 E(BOND)=754.525 E(ANGL)=471.295 | | E(DIHE)=896.566 E(IMPR)=61.923 E(VDW )=894.008 E(ELEC)=-18833.431 | | E(HARM)=739.489 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=20.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.643 E(kin)=113.821 temperature=6.408 | | Etotal =210.684 grad(E)=1.209 E(BOND)=62.777 E(ANGL)=80.083 | | E(DIHE)=11.101 E(IMPR)=18.905 E(VDW )=87.362 E(ELEC)=364.274 | | E(HARM)=227.662 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13575.377 E(kin)=1798.205 temperature=101.236 | | Etotal =-15373.582 grad(E)=13.314 E(BOND)=726.227 E(ANGL)=408.159 | | E(DIHE)=899.471 E(IMPR)=60.762 E(VDW )=857.006 E(ELEC)=-19098.495 | | E(HARM)=751.684 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=17.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13573.736 E(kin)=1790.059 temperature=100.777 | | Etotal =-15363.794 grad(E)=13.599 E(BOND)=721.697 E(ANGL)=462.245 | | E(DIHE)=890.551 E(IMPR)=72.606 E(VDW )=884.421 E(ELEC)=-19151.352 | | E(HARM)=732.516 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=17.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.386 E(kin)=65.552 temperature=3.690 | | Etotal =62.509 grad(E)=0.800 E(BOND)=53.073 E(ANGL)=33.558 | | E(DIHE)=5.234 E(IMPR)=7.845 E(VDW )=21.923 E(ELEC)=49.283 | | E(HARM)=23.626 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=1.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13319.859 E(kin)=1794.118 temperature=101.006 | | Etotal =-15113.977 grad(E)=14.054 E(BOND)=743.582 E(ANGL)=468.278 | | E(DIHE)=894.561 E(IMPR)=65.484 E(VDW )=890.812 E(ELEC)=-18939.404 | | E(HARM)=737.165 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=19.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.663 E(kin)=100.387 temperature=5.652 | | Etotal =249.196 grad(E)=1.136 E(BOND)=61.690 E(ANGL)=68.330 | | E(DIHE)=9.966 E(IMPR)=16.856 E(VDW )=72.586 E(ELEC)=334.267 | | E(HARM)=186.414 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13591.933 E(kin)=1750.368 temperature=98.543 | | Etotal =-15342.301 grad(E)=13.648 E(BOND)=774.590 E(ANGL)=421.681 | | E(DIHE)=906.060 E(IMPR)=52.703 E(VDW )=870.052 E(ELEC)=-19090.915 | | E(HARM)=696.884 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=19.531 | | 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)=-13577.429 E(kin)=1778.956 temperature=100.152 | | Etotal =-15356.386 grad(E)=13.584 E(BOND)=717.281 E(ANGL)=425.106 | | E(DIHE)=904.743 E(IMPR)=56.644 E(VDW )=863.075 E(ELEC)=-19054.160 | | E(HARM)=704.301 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=21.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.218 E(kin)=48.414 temperature=2.726 | | Etotal =46.604 grad(E)=0.635 E(BOND)=42.565 E(ANGL)=20.554 | | E(DIHE)=4.672 E(IMPR)=3.982 E(VDW )=9.312 E(ELEC)=25.512 | | E(HARM)=21.744 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=2.626 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13384.252 E(kin)=1790.328 temperature=100.793 | | Etotal =-15174.579 grad(E)=13.936 E(BOND)=737.007 E(ANGL)=457.485 | | E(DIHE)=897.107 E(IMPR)=63.274 E(VDW )=883.878 E(ELEC)=-18968.093 | | E(HARM)=728.949 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=20.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.302 E(kin)=90.483 temperature=5.094 | | Etotal =241.112 grad(E)=1.054 E(BOND)=58.625 E(ANGL)=62.904 | | E(DIHE)=9.969 E(IMPR)=15.222 E(VDW )=64.168 E(ELEC)=293.994 | | E(HARM)=162.429 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=4.859 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84470 43.46460 0.22861 velocity [A/ps] : 0.00022 -0.02270 -0.00107 ang. mom. [amu A/ps] : -70495.92360 3036.41250 48988.27613 kin. ener. [Kcal/mol] : 0.18396 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.84470 43.46460 0.22861 velocity [A/ps] : 0.02187 -0.00125 -0.00663 ang. mom. [amu A/ps] : 93571.19526 45114.60754 -49542.76830 kin. ener. [Kcal/mol] : 0.18644 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84470 43.46460 0.22861 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)=-12429.486 E(kin)=3609.699 temperature=203.220 | | Etotal =-16039.185 grad(E)=13.439 E(BOND)=774.590 E(ANGL)=421.681 | | E(DIHE)=906.060 E(IMPR)=52.703 E(VDW )=870.052 E(ELEC)=-19090.915 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=19.531 | | 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 574677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10260.508 E(kin)=3321.392 temperature=186.989 | | Etotal =-13581.900 grad(E)=23.181 E(BOND)=1475.355 E(ANGL)=1000.043 | | E(DIHE)=877.049 E(IMPR)=89.410 E(VDW )=757.928 E(ELEC)=-19075.567 | | E(HARM)=1263.723 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=25.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11105.155 E(kin)=3198.888 temperature=180.092 | | Etotal =-14304.043 grad(E)=20.715 E(BOND)=1218.644 E(ANGL)=810.089 | | E(DIHE)=890.121 E(IMPR)=74.560 E(VDW )=875.752 E(ELEC)=-19170.769 | | E(HARM)=964.210 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=25.908 | | 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)=700.667 E(kin)=227.647 temperature=12.816 | | Etotal =589.255 grad(E)=2.029 E(BOND)=133.008 E(ANGL)=127.554 | | E(DIHE)=10.318 E(IMPR)=10.443 E(VDW )=51.353 E(ELEC)=81.554 | | E(HARM)=446.212 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10357.335 E(kin)=3534.383 temperature=198.980 | | Etotal =-13891.718 grad(E)=23.111 E(BOND)=1274.460 E(ANGL)=1025.943 | | E(DIHE)=867.277 E(IMPR)=96.995 E(VDW )=884.035 E(ELEC)=-19212.595 | | E(HARM)=1135.339 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=30.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10300.312 E(kin)=3575.956 temperature=201.320 | | Etotal =-13876.268 grad(E)=22.014 E(BOND)=1305.364 E(ANGL)=942.444 | | E(DIHE)=868.310 E(IMPR)=96.716 E(VDW )=813.636 E(ELEC)=-19120.308 | | E(HARM)=1183.521 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=27.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.155 E(kin)=147.086 temperature=8.281 | | Etotal =143.886 grad(E)=1.303 E(BOND)=99.442 E(ANGL)=84.202 | | E(DIHE)=3.499 E(IMPR)=1.767 E(VDW )=62.725 E(ELEC)=64.428 | | E(HARM)=28.744 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=4.088 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10702.734 E(kin)=3387.422 temperature=190.706 | | Etotal =-14090.156 grad(E)=21.365 E(BOND)=1262.004 E(ANGL)=876.267 | | E(DIHE)=879.216 E(IMPR)=85.638 E(VDW )=844.694 E(ELEC)=-19145.539 | | E(HARM)=1073.865 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=26.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=638.717 E(kin)=268.838 temperature=15.135 | | Etotal =479.281 grad(E)=1.824 E(BOND)=125.180 E(ANGL)=126.726 | | E(DIHE)=13.352 E(IMPR)=13.372 E(VDW )=65.195 E(ELEC)=77.702 | | E(HARM)=334.649 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=3.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10370.156 E(kin)=3600.643 temperature=202.710 | | Etotal =-13970.800 grad(E)=21.269 E(BOND)=1332.662 E(ANGL)=843.527 | | E(DIHE)=894.373 E(IMPR)=73.779 E(VDW )=776.776 E(ELEC)=-18991.760 | | E(HARM)=1068.615 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=24.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10399.056 E(kin)=3555.344 temperature=200.160 | | Etotal =-13954.400 grad(E)=21.794 E(BOND)=1292.154 E(ANGL)=890.513 | | E(DIHE)=882.134 E(IMPR)=83.691 E(VDW )=840.436 E(ELEC)=-19036.505 | | E(HARM)=1060.351 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=25.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.617 E(kin)=128.613 temperature=7.241 | | Etotal =125.548 grad(E)=1.122 E(BOND)=82.010 E(ANGL)=60.688 | | E(DIHE)=7.007 E(IMPR)=5.288 E(VDW )=39.697 E(ELEC)=79.254 | | E(HARM)=29.576 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=2.113 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10601.508 E(kin)=3443.396 temperature=193.858 | | Etotal =-14044.904 grad(E)=21.508 E(BOND)=1272.054 E(ANGL)=881.016 | | E(DIHE)=880.188 E(IMPR)=84.989 E(VDW )=843.275 E(ELEC)=-19109.194 | | E(HARM)=1069.361 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=26.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=541.037 E(kin)=244.872 temperature=13.786 | | Etotal =403.100 grad(E)=1.637 E(BOND)=113.537 E(ANGL)=109.449 | | E(DIHE)=11.710 E(IMPR)=11.374 E(VDW )=57.990 E(ELEC)=93.598 | | E(HARM)=273.847 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10415.170 E(kin)=3538.239 temperature=199.197 | | Etotal =-13953.409 grad(E)=21.813 E(BOND)=1339.341 E(ANGL)=828.335 | | E(DIHE)=909.217 E(IMPR)=67.022 E(VDW )=902.372 E(ELEC)=-19012.021 | | E(HARM)=974.303 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=27.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10383.409 E(kin)=3560.748 temperature=200.464 | | Etotal =-13944.157 grad(E)=21.815 E(BOND)=1287.302 E(ANGL)=866.043 | | E(DIHE)=901.571 E(IMPR)=73.293 E(VDW )=805.446 E(ELEC)=-18982.821 | | E(HARM)=1069.559 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=25.952 | | 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)=14.392 E(kin)=80.586 temperature=4.537 | | Etotal =77.766 grad(E)=0.605 E(BOND)=64.744 E(ANGL)=41.741 | | E(DIHE)=4.421 E(IMPR)=4.193 E(VDW )=34.695 E(ELEC)=24.192 | | E(HARM)=43.308 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10546.983 E(kin)=3472.734 temperature=195.509 | | Etotal =-14019.717 grad(E)=21.585 E(BOND)=1275.866 E(ANGL)=877.273 | | E(DIHE)=885.534 E(IMPR)=82.065 E(VDW )=833.817 E(ELEC)=-19077.601 | | E(HARM)=1069.410 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=26.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=478.028 E(kin)=221.760 temperature=12.485 | | Etotal =353.953 grad(E)=1.456 E(BOND)=103.728 E(ANGL)=97.272 | | E(DIHE)=13.909 E(IMPR)=11.273 E(VDW )=55.600 E(ELEC)=98.545 | | E(HARM)=238.145 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=3.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84365 43.46629 0.23331 velocity [A/ps] : 0.00820 -0.01601 -0.02888 ang. mom. [amu A/ps] : 103433.11638 29103.12093 133692.96873 kin. ener. [Kcal/mol] : 0.41204 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.84365 43.46629 0.23331 velocity [A/ps] : -0.00386 0.01442 0.02224 ang. mom. [amu A/ps] : 223594.61644 -88754.06520-372631.42589 kin. ener. [Kcal/mol] : 0.25545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84365 43.46629 0.23331 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)=-9629.938 E(kin)=5297.774 temperature=298.256 | | Etotal =-14927.713 grad(E)=21.433 E(BOND)=1339.341 E(ANGL)=828.335 | | E(DIHE)=909.217 E(IMPR)=67.022 E(VDW )=902.372 E(ELEC)=-19012.021 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=27.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6875.229 E(kin)=5171.759 temperature=291.162 | | Etotal =-12046.989 grad(E)=28.866 E(BOND)=2084.477 E(ANGL)=1403.384 | | E(DIHE)=869.810 E(IMPR)=105.343 E(VDW )=753.011 E(ELEC)=-18881.583 | | E(HARM)=1581.161 E(CDIH)=10.494 E(NCS )=0.000 E(NOE )=26.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7955.859 E(kin)=4879.798 temperature=274.725 | | Etotal =-12835.657 grad(E)=27.030 E(BOND)=1800.973 E(ANGL)=1213.086 | | E(DIHE)=888.346 E(IMPR)=88.734 E(VDW )=858.958 E(ELEC)=-18981.321 | | E(HARM)=1255.680 E(CDIH)=10.037 E(NCS )=0.000 E(NOE )=29.849 | | 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)=907.760 E(kin)=263.727 temperature=14.847 | | Etotal =762.215 grad(E)=1.759 E(BOND)=148.939 E(ANGL)=140.244 | | E(DIHE)=10.750 E(IMPR)=13.818 E(VDW )=68.824 E(ELEC)=87.703 | | E(HARM)=555.058 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=2.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6941.939 E(kin)=5289.919 temperature=297.814 | | Etotal =-12231.858 grad(E)=29.691 E(BOND)=1925.482 E(ANGL)=1498.028 | | E(DIHE)=870.689 E(IMPR)=111.866 E(VDW )=897.920 E(ELEC)=-19084.017 | | E(HARM)=1504.779 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=33.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6898.981 E(kin)=5345.167 temperature=300.924 | | Etotal =-12244.148 grad(E)=28.510 E(BOND)=1942.642 E(ANGL)=1365.541 | | E(DIHE)=872.100 E(IMPR)=109.783 E(VDW )=823.327 E(ELEC)=-18905.508 | | E(HARM)=1506.853 E(CDIH)=10.278 E(NCS )=0.000 E(NOE )=30.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.882 E(kin)=128.432 temperature=7.231 | | Etotal =129.233 grad(E)=1.107 E(BOND)=70.107 E(ANGL)=89.055 | | E(DIHE)=2.421 E(IMPR)=2.253 E(VDW )=45.819 E(ELEC)=87.495 | | E(HARM)=21.271 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=3.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7427.420 E(kin)=5112.483 temperature=287.824 | | Etotal =-12539.903 grad(E)=27.770 E(BOND)=1871.808 E(ANGL)=1289.313 | | E(DIHE)=880.223 E(IMPR)=99.258 E(VDW )=841.143 E(ELEC)=-18943.414 | | E(HARM)=1381.266 E(CDIH)=10.157 E(NCS )=0.000 E(NOE )=30.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=831.623 E(kin)=311.714 temperature=17.549 | | Etotal =621.536 grad(E)=1.646 E(BOND)=136.258 E(ANGL)=140.037 | | E(DIHE)=11.256 E(IMPR)=14.449 E(VDW )=61.119 E(ELEC)=95.449 | | E(HARM)=412.362 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=3.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6916.546 E(kin)=5400.817 temperature=304.057 | | Etotal =-12317.363 grad(E)=28.020 E(BOND)=1921.202 E(ANGL)=1313.275 | | E(DIHE)=909.243 E(IMPR)=102.079 E(VDW )=835.677 E(ELEC)=-18883.915 | | E(HARM)=1440.122 E(CDIH)=14.479 E(NCS )=0.000 E(NOE )=30.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6949.221 E(kin)=5324.929 temperature=299.785 | | Etotal =-12274.150 grad(E)=28.404 E(BOND)=1925.890 E(ANGL)=1348.032 | | E(DIHE)=889.059 E(IMPR)=104.246 E(VDW )=881.405 E(ELEC)=-18924.195 | | E(HARM)=1458.694 E(CDIH)=11.321 E(NCS )=0.000 E(NOE )=31.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.309 E(kin)=113.503 temperature=6.390 | | Etotal =115.097 grad(E)=0.965 E(BOND)=60.533 E(ANGL)=76.873 | | E(DIHE)=11.322 E(IMPR)=4.607 E(VDW )=30.002 E(ELEC)=60.931 | | E(HARM)=23.649 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=2.448 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7268.021 E(kin)=5183.298 temperature=291.811 | | Etotal =-12451.319 grad(E)=27.981 E(BOND)=1889.835 E(ANGL)=1308.886 | | E(DIHE)=883.168 E(IMPR)=100.921 E(VDW )=854.564 E(ELEC)=-18937.008 | | E(HARM)=1407.076 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=30.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=715.596 E(kin)=281.249 temperature=15.834 | | Etotal =526.923 grad(E)=1.485 E(BOND)=119.369 E(ANGL)=125.736 | | E(DIHE)=12.023 E(IMPR)=12.320 E(VDW )=56.130 E(ELEC)=85.984 | | E(HARM)=338.940 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=2.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6965.841 E(kin)=5415.852 temperature=304.904 | | Etotal =-12381.693 grad(E)=27.637 E(BOND)=1922.993 E(ANGL)=1237.877 | | E(DIHE)=921.464 E(IMPR)=95.000 E(VDW )=889.002 E(ELEC)=-18855.130 | | E(HARM)=1365.830 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=31.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6971.434 E(kin)=5338.196 temperature=300.532 | | Etotal =-12309.630 grad(E)=28.377 E(BOND)=1934.138 E(ANGL)=1314.196 | | E(DIHE)=915.762 E(IMPR)=99.992 E(VDW )=850.087 E(ELEC)=-18920.710 | | E(HARM)=1451.278 E(CDIH)=11.253 E(NCS )=0.000 E(NOE )=34.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.305 E(kin)=78.955 temperature=4.445 | | Etotal =76.558 grad(E)=0.677 E(BOND)=55.054 E(ANGL)=61.824 | | E(DIHE)=4.215 E(IMPR)=4.388 E(VDW )=19.345 E(ELEC)=46.832 | | E(HARM)=33.337 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=2.869 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7193.874 E(kin)=5222.023 temperature=293.991 | | Etotal =-12415.897 grad(E)=28.080 E(BOND)=1900.911 E(ANGL)=1310.214 | | E(DIHE)=891.317 E(IMPR)=100.689 E(VDW )=853.445 E(ELEC)=-18932.934 | | E(HARM)=1418.126 E(CDIH)=10.722 E(NCS )=0.000 E(NOE )=31.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=632.958 E(kin)=255.701 temperature=14.396 | | Etotal =462.023 grad(E)=1.341 E(BOND)=108.685 E(ANGL)=113.217 | | E(DIHE)=17.664 E(IMPR)=10.900 E(VDW )=49.601 E(ELEC)=78.378 | | E(HARM)=294.626 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=3.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84451 43.46784 0.22945 velocity [A/ps] : 0.00262 -0.01170 -0.02778 ang. mom. [amu A/ps] : 77779.05416 194622.05827 -38589.38016 kin. ener. [Kcal/mol] : 0.32594 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.84451 43.46784 0.22945 velocity [A/ps] : 0.02087 -0.01878 0.00617 ang. mom. [amu A/ps] : 83662.99035 -87268.62658 -26483.94368 kin. ener. [Kcal/mol] : 0.29419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84451 43.46784 0.22945 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)=-6554.098 E(kin)=7193.425 temperature=404.978 | | Etotal =-13747.523 grad(E)=27.134 E(BOND)=1922.993 E(ANGL)=1237.877 | | E(DIHE)=921.464 E(IMPR)=95.000 E(VDW )=889.002 E(ELEC)=-18855.130 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=31.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3352.115 E(kin)=6852.454 temperature=385.782 | | Etotal =-10204.569 grad(E)=34.695 E(BOND)=2634.156 E(ANGL)=1871.545 | | E(DIHE)=889.095 E(IMPR)=128.060 E(VDW )=736.734 E(ELEC)=-18543.090 | | E(HARM)=2019.114 E(CDIH)=18.039 E(NCS )=0.000 E(NOE )=41.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4697.928 E(kin)=6579.136 temperature=370.395 | | Etotal =-11277.064 grad(E)=32.213 E(BOND)=2367.062 E(ANGL)=1652.852 | | E(DIHE)=902.696 E(IMPR)=111.051 E(VDW )=860.762 E(ELEC)=-18762.193 | | E(HARM)=1538.237 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=41.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1075.126 E(kin)=292.702 temperature=16.479 | | Etotal =952.351 grad(E)=1.756 E(BOND)=176.645 E(ANGL)=162.759 | | E(DIHE)=11.667 E(IMPR)=12.682 E(VDW )=82.676 E(ELEC)=107.936 | | E(HARM)=677.547 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=4.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3336.797 E(kin)=7023.401 temperature=395.406 | | Etotal =-10360.198 grad(E)=34.965 E(BOND)=2583.770 E(ANGL)=1972.776 | | E(DIHE)=877.600 E(IMPR)=138.756 E(VDW )=883.379 E(ELEC)=-18737.293 | | E(HARM)=1872.768 E(CDIH)=13.881 E(NCS )=0.000 E(NOE )=34.164 | | 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)=-3329.668 E(kin)=7108.344 temperature=400.188 | | Etotal =-10438.012 grad(E)=33.863 E(BOND)=2556.669 E(ANGL)=1838.588 | | E(DIHE)=878.708 E(IMPR)=131.265 E(VDW )=820.133 E(ELEC)=-18582.161 | | E(HARM)=1863.414 E(CDIH)=15.193 E(NCS )=0.000 E(NOE )=40.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.516 E(kin)=131.151 temperature=7.384 | | Etotal =130.404 grad(E)=0.970 E(BOND)=71.744 E(ANGL)=102.700 | | E(DIHE)=4.173 E(IMPR)=5.430 E(VDW )=51.152 E(ELEC)=91.228 | | E(HARM)=46.198 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4013.798 E(kin)=6843.740 temperature=385.291 | | Etotal =-10857.538 grad(E)=33.038 E(BOND)=2461.866 E(ANGL)=1745.720 | | E(DIHE)=890.702 E(IMPR)=121.158 E(VDW )=840.447 E(ELEC)=-18672.177 | | E(HARM)=1700.826 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=40.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1022.784 E(kin)=348.501 temperature=19.620 | | Etotal =798.744 grad(E)=1.641 E(BOND)=164.812 E(ANGL)=164.753 | | E(DIHE)=14.853 E(IMPR)=14.047 E(VDW )=71.684 E(ELEC)=134.496 | | E(HARM)=506.989 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=5.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3503.417 E(kin)=7131.343 temperature=401.483 | | Etotal =-10634.760 grad(E)=33.130 E(BOND)=2491.715 E(ANGL)=1760.219 | | E(DIHE)=898.952 E(IMPR)=119.384 E(VDW )=849.864 E(ELEC)=-18595.476 | | E(HARM)=1780.709 E(CDIH)=15.981 E(NCS )=0.000 E(NOE )=43.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3450.485 E(kin)=7132.099 temperature=401.525 | | Etotal =-10582.584 grad(E)=33.616 E(BOND)=2540.047 E(ANGL)=1799.591 | | E(DIHE)=886.721 E(IMPR)=119.673 E(VDW )=865.520 E(ELEC)=-18632.055 | | E(HARM)=1781.912 E(CDIH)=13.022 E(NCS )=0.000 E(NOE )=42.984 | | 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)=52.706 E(kin)=103.701 temperature=5.838 | | Etotal =107.108 grad(E)=0.787 E(BOND)=62.143 E(ANGL)=75.833 | | E(DIHE)=5.944 E(IMPR)=5.932 E(VDW )=23.808 E(ELEC)=57.041 | | E(HARM)=35.598 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=4.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3826.027 E(kin)=6939.860 temperature=390.703 | | Etotal =-10765.887 grad(E)=33.231 E(BOND)=2487.926 E(ANGL)=1763.677 | | E(DIHE)=889.375 E(IMPR)=120.663 E(VDW )=848.805 E(ELEC)=-18658.803 | | E(HARM)=1727.854 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=41.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=876.831 E(kin)=320.985 temperature=18.071 | | Etotal =667.796 grad(E)=1.441 E(BOND)=144.063 E(ANGL)=143.727 | | E(DIHE)=12.743 E(IMPR)=11.990 E(VDW )=61.273 E(ELEC)=116.197 | | E(HARM)=416.223 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=5.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3520.494 E(kin)=7142.825 temperature=402.129 | | Etotal =-10663.319 grad(E)=33.151 E(BOND)=2519.090 E(ANGL)=1695.568 | | E(DIHE)=925.887 E(IMPR)=110.920 E(VDW )=858.886 E(ELEC)=-18518.292 | | E(HARM)=1680.854 E(CDIH)=19.996 E(NCS )=0.000 E(NOE )=43.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3471.377 E(kin)=7109.200 temperature=400.236 | | Etotal =-10580.576 grad(E)=33.619 E(BOND)=2543.561 E(ANGL)=1784.750 | | E(DIHE)=911.929 E(IMPR)=120.998 E(VDW )=869.807 E(ELEC)=-18639.746 | | E(HARM)=1777.851 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=37.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.716 E(kin)=76.402 temperature=4.301 | | Etotal =80.459 grad(E)=0.481 E(BOND)=52.064 E(ANGL)=49.476 | | E(DIHE)=8.735 E(IMPR)=4.786 E(VDW )=22.948 E(ELEC)=46.444 | | E(HARM)=54.111 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=3.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3737.365 E(kin)=6982.195 temperature=393.086 | | Etotal =-10719.559 grad(E)=33.328 E(BOND)=2501.835 E(ANGL)=1768.945 | | E(DIHE)=895.014 E(IMPR)=120.747 E(VDW )=854.056 E(ELEC)=-18654.039 | | E(HARM)=1740.354 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=40.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=774.855 E(kin)=290.016 temperature=16.327 | | Etotal =585.253 grad(E)=1.282 E(BOND)=129.706 E(ANGL)=127.233 | | E(DIHE)=15.370 E(IMPR)=10.657 E(VDW )=55.047 E(ELEC)=103.603 | | E(HARM)=362.122 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84830 43.47028 0.23206 velocity [A/ps] : -0.00627 -0.02244 0.00906 ang. mom. [amu A/ps] :-255347.23744 -13258.28815 249963.76570 kin. ener. [Kcal/mol] : 0.22248 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.84830 43.47028 0.23206 velocity [A/ps] : -0.06775 -0.01980 0.02979 ang. mom. [amu A/ps] : 410957.53087 262309.44048 37073.59843 kin. ener. [Kcal/mol] : 2.08981 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84830 43.47028 0.23206 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)=-3468.802 E(kin)=8875.371 temperature=499.669 | | Etotal =-12344.173 grad(E)=32.690 E(BOND)=2519.090 E(ANGL)=1695.568 | | E(DIHE)=925.887 E(IMPR)=110.920 E(VDW )=858.886 E(ELEC)=-18518.292 | | E(HARM)=0.000 E(CDIH)=19.996 E(NCS )=0.000 E(NOE )=43.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=483.753 E(kin)=8676.329 temperature=488.463 | | Etotal =-8192.576 grad(E)=38.532 E(BOND)=3161.398 E(ANGL)=2343.317 | | E(DIHE)=913.965 E(IMPR)=143.593 E(VDW )=627.212 E(ELEC)=-17992.410 | | E(HARM)=2542.518 E(CDIH)=18.177 E(NCS )=0.000 E(NOE )=49.656 | | 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)=-1309.062 E(kin)=8229.668 temperature=463.317 | | Etotal =-9538.730 grad(E)=36.659 E(BOND)=2953.264 E(ANGL)=2099.413 | | E(DIHE)=912.177 E(IMPR)=128.064 E(VDW )=852.876 E(ELEC)=-18426.861 | | E(HARM)=1882.594 E(CDIH)=16.141 E(NCS )=0.000 E(NOE )=43.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1341.156 E(kin)=297.014 temperature=16.721 | | Etotal =1246.400 grad(E)=1.575 E(BOND)=210.352 E(ANGL)=176.381 | | E(DIHE)=7.810 E(IMPR)=10.420 E(VDW )=143.019 E(ELEC)=195.812 | | E(HARM)=876.201 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=310.367 E(kin)=8832.003 temperature=497.227 | | Etotal =-8521.636 grad(E)=39.014 E(BOND)=3276.910 E(ANGL)=2283.676 | | E(DIHE)=879.181 E(IMPR)=151.594 E(VDW )=850.729 E(ELEC)=-18236.185 | | E(HARM)=2208.250 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=46.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=398.575 E(kin)=8916.197 temperature=501.967 | | Etotal =-8517.622 grad(E)=38.522 E(BOND)=3219.430 E(ANGL)=2284.625 | | E(DIHE)=892.908 E(IMPR)=142.527 E(VDW )=735.367 E(ELEC)=-18048.525 | | E(HARM)=2185.804 E(CDIH)=18.403 E(NCS )=0.000 E(NOE )=51.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.724 E(kin)=105.921 temperature=5.963 | | Etotal =136.635 grad(E)=0.492 E(BOND)=97.191 E(ANGL)=64.402 | | E(DIHE)=12.275 E(IMPR)=4.076 E(VDW )=72.782 E(ELEC)=86.595 | | E(HARM)=113.569 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-455.244 E(kin)=8572.932 temperature=482.642 | | Etotal =-9028.176 grad(E)=37.591 E(BOND)=3086.347 E(ANGL)=2192.019 | | E(DIHE)=902.543 E(IMPR)=135.295 E(VDW )=794.121 E(ELEC)=-18237.693 | | E(HARM)=2034.199 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=47.721 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1278.057 E(kin)=409.327 temperature=23.044 | | Etotal =1023.111 grad(E)=1.493 E(BOND)=211.088 E(ANGL)=161.879 | | E(DIHE)=14.094 E(IMPR)=10.718 E(VDW )=127.781 E(ELEC)=242.291 | | E(HARM)=642.882 E(CDIH)=5.230 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 | ------------------------------------------------------------------------------- NBONDS: found 577238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=176.063 E(kin)=8876.882 temperature=499.754 | | Etotal =-8700.819 grad(E)=38.388 E(BOND)=3190.360 E(ANGL)=2304.055 | | E(DIHE)=886.575 E(IMPR)=138.172 E(VDW )=793.806 E(ELEC)=-18143.967 | | E(HARM)=2067.047 E(CDIH)=27.060 E(NCS )=0.000 E(NOE )=36.073 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=232.869 E(kin)=8903.971 temperature=501.279 | | Etotal =-8671.102 grad(E)=38.310 E(BOND)=3194.659 E(ANGL)=2252.310 | | E(DIHE)=882.617 E(IMPR)=140.907 E(VDW )=854.219 E(ELEC)=-18207.777 | | E(HARM)=2151.595 E(CDIH)=16.660 E(NCS )=0.000 E(NOE )=43.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.713 E(kin)=62.283 temperature=3.506 | | Etotal =72.386 grad(E)=0.294 E(BOND)=60.375 E(ANGL)=53.325 | | E(DIHE)=4.081 E(IMPR)=4.634 E(VDW )=27.560 E(ELEC)=73.967 | | E(HARM)=56.697 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=3.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-225.873 E(kin)=8683.279 temperature=488.854 | | Etotal =-8909.151 grad(E)=37.831 E(BOND)=3122.451 E(ANGL)=2212.116 | | E(DIHE)=895.901 E(IMPR)=137.166 E(VDW )=814.154 E(ELEC)=-18227.721 | | E(HARM)=2073.331 E(CDIH)=17.068 E(NCS )=0.000 E(NOE )=46.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1093.130 E(kin)=370.601 temperature=20.864 | | Etotal =853.181 grad(E)=1.277 E(BOND)=183.105 E(ANGL)=138.656 | | E(DIHE)=15.041 E(IMPR)=9.526 E(VDW )=109.275 E(ELEC)=202.878 | | E(HARM)=528.834 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=6.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=10.008 E(kin)=9035.770 temperature=508.699 | | Etotal =-9025.762 grad(E)=37.258 E(BOND)=3044.496 E(ANGL)=2169.690 | | E(DIHE)=899.120 E(IMPR)=134.278 E(VDW )=822.239 E(ELEC)=-18237.021 | | E(HARM)=2083.756 E(CDIH)=14.893 E(NCS )=0.000 E(NOE )=42.787 | | 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)=111.548 E(kin)=8910.328 temperature=501.637 | | Etotal =-8798.780 grad(E)=38.132 E(BOND)=3169.599 E(ANGL)=2220.382 | | E(DIHE)=890.996 E(IMPR)=129.837 E(VDW )=802.155 E(ELEC)=-18214.821 | | E(HARM)=2135.032 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=49.632 | | 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)=41.385 E(kin)=67.793 temperature=3.817 | | Etotal =84.851 grad(E)=0.336 E(BOND)=76.688 E(ANGL)=52.952 | | E(DIHE)=5.266 E(IMPR)=7.811 E(VDW )=26.450 E(ELEC)=87.719 | | E(HARM)=38.422 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=7.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-141.518 E(kin)=8740.041 temperature=492.050 | | Etotal =-8881.559 grad(E)=37.906 E(BOND)=3134.238 E(ANGL)=2214.182 | | E(DIHE)=894.674 E(IMPR)=135.334 E(VDW )=811.154 E(ELEC)=-18224.496 | | E(HARM)=2088.756 E(CDIH)=17.403 E(NCS )=0.000 E(NOE )=47.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=958.111 E(kin)=337.377 temperature=18.994 | | Etotal =741.635 grad(E)=1.126 E(BOND)=164.416 E(ANGL)=123.016 | | E(DIHE)=13.458 E(IMPR)=9.663 E(VDW )=95.696 E(ELEC)=181.175 | | E(HARM)=459.165 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=6.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.00014 0.00501 -0.00423 ang. mom. [amu A/ps] :-165112.60046 -17328.29599 -9853.32024 kin. ener. [Kcal/mol] : 0.01534 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.02830 -0.00684 -0.00836 ang. mom. [amu A/ps] :-212793.90157-185115.44147 40654.81458 kin. ener. [Kcal/mol] : 0.32670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 15047 exclusions, 5050 interactions(1-4) and 9997 GB exclusions NBONDS: found 576164 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)=-452.730 E(kin)=8858.549 temperature=498.722 | | Etotal =-9311.279 grad(E)=36.841 E(BOND)=3044.496 E(ANGL)=2169.690 | | E(DIHE)=2697.359 E(IMPR)=134.278 E(VDW )=822.239 E(ELEC)=-18237.021 | | E(HARM)=0.000 E(CDIH)=14.893 E(NCS )=0.000 E(NOE )=42.787 | | 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 576242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-415.747 E(kin)=9080.970 temperature=511.244 | | Etotal =-9496.717 grad(E)=36.305 E(BOND)=2861.335 E(ANGL)=2483.904 | | E(DIHE)=2220.616 E(IMPR)=194.256 E(VDW )=679.592 E(ELEC)=-18024.286 | | E(HARM)=0.000 E(CDIH)=26.532 E(NCS )=0.000 E(NOE )=61.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-310.953 E(kin)=8881.039 temperature=499.988 | | Etotal =-9191.992 grad(E)=36.797 E(BOND)=2988.797 E(ANGL)=2409.429 | | E(DIHE)=2413.411 E(IMPR)=168.803 E(VDW )=879.919 E(ELEC)=-18120.938 | | E(HARM)=0.000 E(CDIH)=18.621 E(NCS )=0.000 E(NOE )=49.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.892 E(kin)=102.832 temperature=5.789 | | Etotal =131.277 grad(E)=0.247 E(BOND)=85.694 E(ANGL)=104.658 | | E(DIHE)=130.767 E(IMPR)=15.865 E(VDW )=118.076 E(ELEC)=105.186 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=6.100 | | 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 577205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1063.714 E(kin)=8920.029 temperature=502.183 | | Etotal =-9983.743 grad(E)=36.452 E(BOND)=2807.926 E(ANGL)=2561.716 | | E(DIHE)=2067.423 E(IMPR)=191.619 E(VDW )=552.850 E(ELEC)=-18263.651 | | E(HARM)=0.000 E(CDIH)=18.525 E(NCS )=0.000 E(NOE )=79.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-836.346 E(kin)=8958.632 temperature=504.356 | | Etotal =-9794.978 grad(E)=36.312 E(BOND)=2895.548 E(ANGL)=2484.028 | | E(DIHE)=2126.271 E(IMPR)=186.681 E(VDW )=571.207 E(ELEC)=-18156.905 | | E(HARM)=0.000 E(CDIH)=21.515 E(NCS )=0.000 E(NOE )=76.676 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.000 E(kin)=70.643 temperature=3.977 | | Etotal =159.089 grad(E)=0.310 E(BOND)=71.080 E(ANGL)=45.756 | | E(DIHE)=37.441 E(IMPR)=9.272 E(VDW )=40.542 E(ELEC)=93.608 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=11.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-573.649 E(kin)=8919.835 temperature=502.172 | | Etotal =-9493.485 grad(E)=36.554 E(BOND)=2942.172 E(ANGL)=2446.729 | | E(DIHE)=2269.841 E(IMPR)=177.742 E(VDW )=725.563 E(ELEC)=-18138.922 | | E(HARM)=0.000 E(CDIH)=20.068 E(NCS )=0.000 E(NOE )=63.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=301.357 E(kin)=96.372 temperature=5.426 | | Etotal =334.917 grad(E)=0.371 E(BOND)=91.497 E(ANGL)=88.965 | | E(DIHE)=172.810 E(IMPR)=15.772 E(VDW )=177.816 E(ELEC)=101.176 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=16.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1421.530 E(kin)=8962.858 temperature=504.594 | | Etotal =-10384.388 grad(E)=36.128 E(BOND)=2748.057 E(ANGL)=2569.531 | | E(DIHE)=1969.233 E(IMPR)=202.724 E(VDW )=553.982 E(ELEC)=-18551.123 | | E(HARM)=0.000 E(CDIH)=19.888 E(NCS )=0.000 E(NOE )=103.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1261.413 E(kin)=8927.182 temperature=502.586 | | Etotal =-10188.595 grad(E)=35.887 E(BOND)=2841.430 E(ANGL)=2501.480 | | E(DIHE)=2021.102 E(IMPR)=192.211 E(VDW )=578.169 E(ELEC)=-18435.704 | | E(HARM)=0.000 E(CDIH)=19.517 E(NCS )=0.000 E(NOE )=93.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.734 E(kin)=69.236 temperature=3.898 | | Etotal =107.042 grad(E)=0.368 E(BOND)=72.809 E(ANGL)=48.226 | | E(DIHE)=31.612 E(IMPR)=6.906 E(VDW )=23.225 E(ELEC)=80.095 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=5.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-802.904 E(kin)=8922.284 temperature=502.310 | | Etotal =-9725.188 grad(E)=36.332 E(BOND)=2908.592 E(ANGL)=2464.979 | | E(DIHE)=2186.928 E(IMPR)=182.565 E(VDW )=676.432 E(ELEC)=-18237.849 | | E(HARM)=0.000 E(CDIH)=19.884 E(NCS )=0.000 E(NOE )=73.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=409.942 E(kin)=88.327 temperature=4.973 | | Etotal =431.245 grad(E)=0.485 E(BOND)=97.998 E(ANGL)=81.963 | | E(DIHE)=184.367 E(IMPR)=15.108 E(VDW )=161.514 E(ELEC)=168.926 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=19.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1854.483 E(kin)=8901.645 temperature=501.148 | | Etotal =-10756.128 grad(E)=35.197 E(BOND)=2744.756 E(ANGL)=2486.108 | | E(DIHE)=1939.710 E(IMPR)=215.329 E(VDW )=844.870 E(ELEC)=-19089.191 | | E(HARM)=0.000 E(CDIH)=12.064 E(NCS )=0.000 E(NOE )=90.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1691.712 E(kin)=8930.991 temperature=502.800 | | Etotal =-10622.702 grad(E)=35.566 E(BOND)=2794.544 E(ANGL)=2513.915 | | E(DIHE)=1953.845 E(IMPR)=212.069 E(VDW )=710.411 E(ELEC)=-18915.830 | | E(HARM)=0.000 E(CDIH)=17.967 E(NCS )=0.000 E(NOE )=90.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.900 E(kin)=57.324 temperature=3.227 | | Etotal =122.170 grad(E)=0.355 E(BOND)=58.573 E(ANGL)=48.366 | | E(DIHE)=14.336 E(IMPR)=5.677 E(VDW )=95.809 E(ELEC)=173.795 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1025.106 E(kin)=8924.461 temperature=502.433 | | Etotal =-9949.567 grad(E)=36.141 E(BOND)=2880.080 E(ANGL)=2477.213 | | E(DIHE)=2128.657 E(IMPR)=189.941 E(VDW )=684.927 E(ELEC)=-18407.344 | | E(HARM)=0.000 E(CDIH)=19.405 E(NCS )=0.000 E(NOE )=77.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=527.434 E(kin)=81.774 temperature=4.604 | | Etotal =542.446 grad(E)=0.564 E(BOND)=102.465 E(ANGL)=77.924 | | E(DIHE)=189.027 E(IMPR)=18.506 E(VDW )=148.581 E(ELEC)=339.322 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=18.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1900.319 E(kin)=8911.097 temperature=501.680 | | Etotal =-10811.416 grad(E)=35.083 E(BOND)=2722.550 E(ANGL)=2490.990 | | E(DIHE)=1955.138 E(IMPR)=197.754 E(VDW )=776.261 E(ELEC)=-19037.262 | | E(HARM)=0.000 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=69.940 | | 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)=-1929.796 E(kin)=8886.731 temperature=500.308 | | Etotal =-10816.527 grad(E)=35.386 E(BOND)=2786.086 E(ANGL)=2473.231 | | E(DIHE)=1946.897 E(IMPR)=201.614 E(VDW )=888.076 E(ELEC)=-19204.454 | | E(HARM)=0.000 E(CDIH)=16.598 E(NCS )=0.000 E(NOE )=75.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.004 E(kin)=63.514 temperature=3.576 | | Etotal =69.992 grad(E)=0.389 E(BOND)=56.021 E(ANGL)=42.597 | | E(DIHE)=10.445 E(IMPR)=7.905 E(VDW )=45.195 E(ELEC)=77.401 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=8.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1206.044 E(kin)=8916.915 temperature=502.008 | | Etotal =-10122.959 grad(E)=35.990 E(BOND)=2861.281 E(ANGL)=2476.417 | | E(DIHE)=2092.305 E(IMPR)=192.276 E(VDW )=725.557 E(ELEC)=-18566.766 | | E(HARM)=0.000 E(CDIH)=18.844 E(NCS )=0.000 E(NOE )=77.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=594.831 E(kin)=79.901 temperature=4.498 | | Etotal =597.191 grad(E)=0.613 E(BOND)=102.179 E(ANGL)=72.272 | | E(DIHE)=184.100 E(IMPR)=17.558 E(VDW )=157.076 E(ELEC)=441.555 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=17.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1910.000 E(kin)=8900.411 temperature=501.079 | | Etotal =-10810.411 grad(E)=35.253 E(BOND)=2784.504 E(ANGL)=2459.831 | | E(DIHE)=1968.900 E(IMPR)=210.542 E(VDW )=700.780 E(ELEC)=-19043.107 | | E(HARM)=0.000 E(CDIH)=29.741 E(NCS )=0.000 E(NOE )=78.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.102 E(kin)=8882.514 temperature=500.071 | | Etotal =-10800.615 grad(E)=35.336 E(BOND)=2773.153 E(ANGL)=2473.454 | | E(DIHE)=1955.819 E(IMPR)=208.000 E(VDW )=749.965 E(ELEC)=-19065.252 | | E(HARM)=0.000 E(CDIH)=23.461 E(NCS )=0.000 E(NOE )=80.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.010 E(kin)=48.776 temperature=2.746 | | Etotal =52.893 grad(E)=0.214 E(BOND)=54.340 E(ANGL)=34.511 | | E(DIHE)=8.039 E(IMPR)=4.562 E(VDW )=25.751 E(ELEC)=44.345 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=5.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1324.720 E(kin)=8911.181 temperature=501.685 | | Etotal =-10235.902 grad(E)=35.881 E(BOND)=2846.593 E(ANGL)=2475.923 | | E(DIHE)=2069.558 E(IMPR)=194.896 E(VDW )=729.625 E(ELEC)=-18649.847 | | E(HARM)=0.000 E(CDIH)=19.613 E(NCS )=0.000 E(NOE )=77.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=604.487 E(kin)=76.688 temperature=4.317 | | Etotal =601.202 grad(E)=0.617 E(BOND)=101.347 E(ANGL)=67.471 | | E(DIHE)=175.619 E(IMPR)=17.167 E(VDW )=144.062 E(ELEC)=444.203 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=15.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2002.934 E(kin)=8883.292 temperature=500.115 | | Etotal =-10886.226 grad(E)=35.328 E(BOND)=2745.791 E(ANGL)=2557.057 | | E(DIHE)=1934.332 E(IMPR)=212.048 E(VDW )=662.260 E(ELEC)=-19090.797 | | E(HARM)=0.000 E(CDIH)=22.503 E(NCS )=0.000 E(NOE )=70.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.523 E(kin)=8892.888 temperature=500.655 | | Etotal =-10852.410 grad(E)=35.168 E(BOND)=2746.483 E(ANGL)=2463.677 | | E(DIHE)=1950.109 E(IMPR)=214.980 E(VDW )=634.843 E(ELEC)=-18965.705 | | E(HARM)=0.000 E(CDIH)=23.059 E(NCS )=0.000 E(NOE )=80.143 | | 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)=24.859 E(kin)=29.283 temperature=1.649 | | Etotal =34.852 grad(E)=0.119 E(BOND)=45.893 E(ANGL)=35.509 | | E(DIHE)=11.060 E(IMPR)=6.245 E(VDW )=34.884 E(ELEC)=67.057 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=5.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1415.406 E(kin)=8908.568 temperature=501.538 | | Etotal =-10323.974 grad(E)=35.779 E(BOND)=2832.291 E(ANGL)=2474.173 | | E(DIHE)=2052.494 E(IMPR)=197.765 E(VDW )=716.084 E(ELEC)=-18694.970 | | E(HARM)=0.000 E(CDIH)=20.106 E(NCS )=0.000 E(NOE )=78.082 | | 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 350 steps ----------------------- | E(kin)+E(total)=602.192 E(kin)=72.141 temperature=4.061 | | Etotal =597.096 grad(E)=0.625 E(BOND)=101.647 E(ANGL)=64.035 | | E(DIHE)=167.930 E(IMPR)=17.537 E(VDW )=138.069 E(ELEC)=426.599 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=14.974 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2093.356 E(kin)=8852.740 temperature=498.395 | | Etotal =-10946.096 grad(E)=35.210 E(BOND)=2751.160 E(ANGL)=2574.803 | | E(DIHE)=1968.660 E(IMPR)=220.338 E(VDW )=629.933 E(ELEC)=-19170.110 | | E(HARM)=0.000 E(CDIH)=22.972 E(NCS )=0.000 E(NOE )=56.148 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2062.070 E(kin)=8892.052 temperature=500.608 | | Etotal =-10954.122 grad(E)=35.107 E(BOND)=2739.440 E(ANGL)=2514.991 | | E(DIHE)=1953.385 E(IMPR)=220.103 E(VDW )=663.264 E(ELEC)=-19142.028 | | E(HARM)=0.000 E(CDIH)=23.568 E(NCS )=0.000 E(NOE )=73.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.540 E(kin)=44.164 temperature=2.486 | | Etotal =43.899 grad(E)=0.158 E(BOND)=42.245 E(ANGL)=31.050 | | E(DIHE)=9.774 E(IMPR)=7.562 E(VDW )=26.366 E(ELEC)=39.040 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=6.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1496.239 E(kin)=8906.504 temperature=501.422 | | Etotal =-10402.743 grad(E)=35.695 E(BOND)=2820.685 E(ANGL)=2479.276 | | E(DIHE)=2040.105 E(IMPR)=200.558 E(VDW )=709.482 E(ELEC)=-18750.852 | | E(HARM)=0.000 E(CDIH)=20.538 E(NCS )=0.000 E(NOE )=77.466 | | 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 400 steps ----------------------- | E(kin)+E(total)=602.599 E(kin)=69.480 temperature=3.912 | | Etotal =596.348 grad(E)=0.628 E(BOND)=101.028 E(ANGL)=62.376 | | E(DIHE)=160.505 E(IMPR)=18.189 E(VDW )=130.660 E(ELEC)=425.780 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=14.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2231.592 E(kin)=8900.535 temperature=501.086 | | Etotal =-11132.128 grad(E)=34.946 E(BOND)=2787.178 E(ANGL)=2456.429 | | E(DIHE)=1968.117 E(IMPR)=214.365 E(VDW )=724.007 E(ELEC)=-19363.862 | | E(HARM)=0.000 E(CDIH)=26.097 E(NCS )=0.000 E(NOE )=55.541 | | 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)=-2138.612 E(kin)=8899.223 temperature=501.012 | | Etotal =-11037.836 grad(E)=35.036 E(BOND)=2731.792 E(ANGL)=2471.035 | | E(DIHE)=1976.932 E(IMPR)=213.941 E(VDW )=665.318 E(ELEC)=-19184.648 | | E(HARM)=0.000 E(CDIH)=22.629 E(NCS )=0.000 E(NOE )=65.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.598 E(kin)=45.157 temperature=2.542 | | Etotal =71.412 grad(E)=0.267 E(BOND)=48.064 E(ANGL)=32.328 | | E(DIHE)=5.878 E(IMPR)=6.223 E(VDW )=57.107 E(ELEC)=89.871 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=9.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1567.614 E(kin)=8905.695 temperature=501.376 | | Etotal =-10473.309 grad(E)=35.622 E(BOND)=2810.808 E(ANGL)=2478.360 | | E(DIHE)=2033.086 E(IMPR)=202.045 E(VDW )=704.575 E(ELEC)=-18799.052 | | E(HARM)=0.000 E(CDIH)=20.771 E(NCS )=0.000 E(NOE )=76.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=603.155 E(kin)=67.252 temperature=3.786 | | Etotal =597.092 grad(E)=0.633 E(BOND)=100.547 E(ANGL)=59.843 | | E(DIHE)=152.635 E(IMPR)=17.778 E(VDW )=125.420 E(ELEC)=425.004 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=14.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2169.289 E(kin)=8926.832 temperature=502.566 | | Etotal =-11096.121 grad(E)=34.928 E(BOND)=2734.649 E(ANGL)=2446.244 | | E(DIHE)=1958.955 E(IMPR)=209.999 E(VDW )=659.060 E(ELEC)=-19200.354 | | E(HARM)=0.000 E(CDIH)=20.873 E(NCS )=0.000 E(NOE )=74.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2238.630 E(kin)=8874.428 temperature=499.616 | | Etotal =-11113.057 grad(E)=34.929 E(BOND)=2703.668 E(ANGL)=2450.924 | | E(DIHE)=1964.898 E(IMPR)=212.373 E(VDW )=650.904 E(ELEC)=-19186.576 | | E(HARM)=0.000 E(CDIH)=22.487 E(NCS )=0.000 E(NOE )=68.266 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.195 E(kin)=44.724 temperature=2.518 | | Etotal =59.424 grad(E)=0.185 E(BOND)=47.159 E(ANGL)=44.849 | | E(DIHE)=19.467 E(IMPR)=4.149 E(VDW )=23.600 E(ELEC)=63.440 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=9.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1634.715 E(kin)=8902.568 temperature=501.200 | | Etotal =-10537.283 grad(E)=35.553 E(BOND)=2800.094 E(ANGL)=2475.616 | | E(DIHE)=2026.267 E(IMPR)=203.077 E(VDW )=699.208 E(ELEC)=-18837.804 | | E(HARM)=0.000 E(CDIH)=20.942 E(NCS )=0.000 E(NOE )=75.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=606.700 E(kin)=66.019 temperature=3.717 | | Etotal =598.377 grad(E)=0.638 E(BOND)=101.756 E(ANGL)=59.093 | | E(DIHE)=146.369 E(IMPR)=17.198 E(VDW )=120.300 E(ELEC)=420.100 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=14.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2358.213 E(kin)=8825.516 temperature=496.862 | | Etotal =-11183.729 grad(E)=35.047 E(BOND)=2783.438 E(ANGL)=2424.492 | | E(DIHE)=1946.389 E(IMPR)=218.809 E(VDW )=626.141 E(ELEC)=-19294.898 | | E(HARM)=0.000 E(CDIH)=21.289 E(NCS )=0.000 E(NOE )=90.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2318.134 E(kin)=8901.742 temperature=501.153 | | Etotal =-11219.876 grad(E)=34.848 E(BOND)=2705.688 E(ANGL)=2460.942 | | E(DIHE)=1938.479 E(IMPR)=210.514 E(VDW )=607.788 E(ELEC)=-19234.848 | | E(HARM)=0.000 E(CDIH)=23.476 E(NCS )=0.000 E(NOE )=68.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.683 E(kin)=52.578 temperature=2.960 | | Etotal =56.320 grad(E)=0.220 E(BOND)=45.800 E(ANGL)=30.359 | | E(DIHE)=9.131 E(IMPR)=5.201 E(VDW )=23.169 E(ELEC)=28.735 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=9.705 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1696.844 E(kin)=8902.493 temperature=501.196 | | Etotal =-10599.337 grad(E)=35.489 E(BOND)=2791.512 E(ANGL)=2474.282 | | E(DIHE)=2018.286 E(IMPR)=203.753 E(VDW )=690.897 E(ELEC)=-18873.899 | | E(HARM)=0.000 E(CDIH)=21.173 E(NCS )=0.000 E(NOE )=74.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=611.159 E(kin)=64.913 temperature=3.654 | | Etotal =603.573 grad(E)=0.645 E(BOND)=101.687 E(ANGL)=57.238 | | E(DIHE)=141.848 E(IMPR)=16.611 E(VDW )=117.881 E(ELEC)=416.585 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=13.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2388.468 E(kin)=8895.434 temperature=500.798 | | Etotal =-11283.901 grad(E)=34.390 E(BOND)=2691.678 E(ANGL)=2463.302 | | E(DIHE)=1944.450 E(IMPR)=216.672 E(VDW )=610.891 E(ELEC)=-19308.037 | | E(HARM)=0.000 E(CDIH)=18.544 E(NCS )=0.000 E(NOE )=78.599 | | 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)=-2325.243 E(kin)=8885.646 temperature=500.247 | | Etotal =-11210.890 grad(E)=34.835 E(BOND)=2693.941 E(ANGL)=2473.531 | | E(DIHE)=1958.831 E(IMPR)=211.994 E(VDW )=638.940 E(ELEC)=-19285.876 | | E(HARM)=0.000 E(CDIH)=21.784 E(NCS )=0.000 E(NOE )=75.965 | | 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)=57.003 E(kin)=56.670 temperature=3.190 | | Etotal =77.448 grad(E)=0.180 E(BOND)=41.873 E(ANGL)=38.721 | | E(DIHE)=10.187 E(IMPR)=6.618 E(VDW )=21.557 E(ELEC)=52.538 | | E(HARM)=0.000 E(CDIH)=4.801 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 600 steps ----------------------------- | E(kin)+E(total)=-1749.211 E(kin)=8901.089 temperature=501.117 | | Etotal =-10650.300 grad(E)=35.434 E(BOND)=2783.381 E(ANGL)=2474.220 | | E(DIHE)=2013.332 E(IMPR)=204.440 E(VDW )=686.567 E(ELEC)=-18908.231 | | E(HARM)=0.000 E(CDIH)=21.224 E(NCS )=0.000 E(NOE )=74.767 | | 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 600 steps ----------------------- | E(kin)+E(total)=610.594 E(kin)=64.435 temperature=3.628 | | Etotal =602.504 grad(E)=0.645 E(BOND)=101.744 E(ANGL)=55.930 | | E(DIHE)=136.831 E(IMPR)=16.179 E(VDW )=113.943 E(ELEC)=415.062 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=13.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2410.537 E(kin)=8841.226 temperature=497.747 | | Etotal =-11251.763 grad(E)=35.243 E(BOND)=2742.091 E(ANGL)=2452.293 | | E(DIHE)=1916.458 E(IMPR)=228.353 E(VDW )=679.071 E(ELEC)=-19360.627 | | E(HARM)=0.000 E(CDIH)=29.395 E(NCS )=0.000 E(NOE )=61.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.462 E(kin)=8884.409 temperature=500.178 | | Etotal =-11311.872 grad(E)=34.795 E(BOND)=2680.641 E(ANGL)=2475.209 | | E(DIHE)=1941.563 E(IMPR)=217.746 E(VDW )=581.580 E(ELEC)=-19297.896 | | E(HARM)=0.000 E(CDIH)=25.396 E(NCS )=0.000 E(NOE )=63.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.947 E(kin)=43.901 temperature=2.472 | | Etotal =51.141 grad(E)=0.265 E(BOND)=38.114 E(ANGL)=47.442 | | E(DIHE)=9.375 E(IMPR)=8.312 E(VDW )=34.692 E(ELEC)=58.170 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=7.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1801.384 E(kin)=8899.806 temperature=501.044 | | Etotal =-10701.190 grad(E)=35.385 E(BOND)=2775.478 E(ANGL)=2474.296 | | E(DIHE)=2007.811 E(IMPR)=205.464 E(VDW )=678.491 E(ELEC)=-18938.205 | | E(HARM)=0.000 E(CDIH)=21.545 E(NCS )=0.000 E(NOE )=73.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=613.913 E(kin)=63.250 temperature=3.561 | | Etotal =605.281 grad(E)=0.647 E(BOND)=102.062 E(ANGL)=55.323 | | E(DIHE)=132.872 E(IMPR)=16.110 E(VDW )=113.400 E(ELEC)=412.391 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=13.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2553.066 E(kin)=8797.476 temperature=495.283 | | Etotal =-11350.542 grad(E)=35.111 E(BOND)=2706.055 E(ANGL)=2404.696 | | E(DIHE)=1926.372 E(IMPR)=196.183 E(VDW )=640.831 E(ELEC)=-19314.701 | | E(HARM)=0.000 E(CDIH)=24.160 E(NCS )=0.000 E(NOE )=65.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2503.674 E(kin)=8898.014 temperature=500.944 | | Etotal =-11401.688 grad(E)=34.758 E(BOND)=2688.663 E(ANGL)=2420.382 | | E(DIHE)=1896.311 E(IMPR)=199.703 E(VDW )=632.080 E(ELEC)=-19330.898 | | E(HARM)=0.000 E(CDIH)=23.699 E(NCS )=0.000 E(NOE )=68.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.800 E(kin)=54.863 temperature=3.089 | | Etotal =72.228 grad(E)=0.278 E(BOND)=40.746 E(ANGL)=42.644 | | E(DIHE)=13.004 E(IMPR)=12.292 E(VDW )=31.246 E(ELEC)=34.048 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=5.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1851.548 E(kin)=8899.678 temperature=501.037 | | Etotal =-10751.226 grad(E)=35.340 E(BOND)=2769.277 E(ANGL)=2470.445 | | E(DIHE)=1999.847 E(IMPR)=205.052 E(VDW )=675.176 E(ELEC)=-18966.254 | | E(HARM)=0.000 E(CDIH)=21.698 E(NCS )=0.000 E(NOE )=73.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=618.819 E(kin)=62.689 temperature=3.529 | | Etotal =610.832 grad(E)=0.648 E(BOND)=101.445 E(ANGL)=56.256 | | E(DIHE)=131.265 E(IMPR)=15.937 E(VDW )=110.243 E(ELEC)=410.158 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=13.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2443.587 E(kin)=8802.170 temperature=495.548 | | Etotal =-11245.756 grad(E)=35.007 E(BOND)=2724.838 E(ANGL)=2488.118 | | E(DIHE)=1917.874 E(IMPR)=196.104 E(VDW )=648.909 E(ELEC)=-19303.633 | | E(HARM)=0.000 E(CDIH)=26.248 E(NCS )=0.000 E(NOE )=55.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2493.947 E(kin)=8867.527 temperature=499.227 | | Etotal =-11361.473 grad(E)=34.804 E(BOND)=2685.326 E(ANGL)=2439.884 | | E(DIHE)=1928.833 E(IMPR)=202.324 E(VDW )=628.130 E(ELEC)=-19333.975 | | E(HARM)=0.000 E(CDIH)=20.048 E(NCS )=0.000 E(NOE )=67.958 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.631 E(kin)=48.060 temperature=2.706 | | Etotal =56.718 grad(E)=0.317 E(BOND)=40.930 E(ANGL)=28.281 | | E(DIHE)=6.624 E(IMPR)=4.617 E(VDW )=43.246 E(ELEC)=34.458 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=7.207 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1894.374 E(kin)=8897.534 temperature=500.917 | | Etotal =-10791.909 grad(E)=35.304 E(BOND)=2763.680 E(ANGL)=2468.408 | | E(DIHE)=1995.112 E(IMPR)=204.870 E(VDW )=672.040 E(ELEC)=-18990.769 | | E(HARM)=0.000 E(CDIH)=21.588 E(NCS )=0.000 E(NOE )=73.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=618.983 E(kin)=62.340 temperature=3.510 | | Etotal =609.612 grad(E)=0.646 E(BOND)=100.774 E(ANGL)=55.364 | | E(DIHE)=128.057 E(IMPR)=15.457 E(VDW )=107.730 E(ELEC)=406.826 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=12.932 | | 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 669796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2505.352 E(kin)=8863.173 temperature=498.982 | | Etotal =-11368.525 grad(E)=34.743 E(BOND)=2672.828 E(ANGL)=2444.835 | | E(DIHE)=1887.436 E(IMPR)=210.220 E(VDW )=476.229 E(ELEC)=-19152.050 | | E(HARM)=0.000 E(CDIH)=25.838 E(NCS )=0.000 E(NOE )=66.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.019 E(kin)=8889.256 temperature=500.451 | | Etotal =-11409.275 grad(E)=34.747 E(BOND)=2673.400 E(ANGL)=2415.531 | | E(DIHE)=1895.774 E(IMPR)=207.755 E(VDW )=565.231 E(ELEC)=-19250.079 | | E(HARM)=0.000 E(CDIH)=21.129 E(NCS )=0.000 E(NOE )=61.984 | | 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)=51.377 E(kin)=55.632 temperature=3.132 | | Etotal =63.728 grad(E)=0.160 E(BOND)=42.664 E(ANGL)=35.879 | | E(DIHE)=7.537 E(IMPR)=7.340 E(VDW )=38.132 E(ELEC)=39.960 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=5.550 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1933.477 E(kin)=8897.017 temperature=500.887 | | Etotal =-10830.494 grad(E)=35.270 E(BOND)=2758.038 E(ANGL)=2465.103 | | E(DIHE)=1988.904 E(IMPR)=205.051 E(VDW )=665.364 E(ELEC)=-19006.976 | | E(HARM)=0.000 E(CDIH)=21.560 E(NCS )=0.000 E(NOE )=72.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=618.299 E(kin)=61.974 temperature=3.489 | | Etotal =609.087 grad(E)=0.641 E(BOND)=100.558 E(ANGL)=55.838 | | E(DIHE)=126.315 E(IMPR)=15.095 E(VDW )=107.887 E(ELEC)=399.002 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=12.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2462.182 E(kin)=8803.292 temperature=495.611 | | Etotal =-11265.474 grad(E)=34.929 E(BOND)=2709.834 E(ANGL)=2435.060 | | E(DIHE)=1920.339 E(IMPR)=208.925 E(VDW )=470.522 E(ELEC)=-19099.883 | | E(HARM)=0.000 E(CDIH)=21.010 E(NCS )=0.000 E(NOE )=68.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2506.811 E(kin)=8875.642 temperature=499.684 | | Etotal =-11382.453 grad(E)=34.770 E(BOND)=2677.020 E(ANGL)=2409.697 | | E(DIHE)=1902.523 E(IMPR)=212.187 E(VDW )=481.763 E(ELEC)=-19155.461 | | E(HARM)=0.000 E(CDIH)=23.092 E(NCS )=0.000 E(NOE )=66.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.305 E(kin)=39.156 temperature=2.204 | | Etotal =47.181 grad(E)=0.177 E(BOND)=37.435 E(ANGL)=29.269 | | E(DIHE)=12.230 E(IMPR)=2.730 E(VDW )=12.332 E(ELEC)=38.332 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=4.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1967.203 E(kin)=8895.760 temperature=500.817 | | Etotal =-10862.962 grad(E)=35.240 E(BOND)=2753.272 E(ANGL)=2461.844 | | E(DIHE)=1983.823 E(IMPR)=205.470 E(VDW )=654.564 E(ELEC)=-19015.710 | | E(HARM)=0.000 E(CDIH)=21.650 E(NCS )=0.000 E(NOE )=72.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=614.847 E(kin)=61.077 temperature=3.439 | | Etotal =605.113 grad(E)=0.634 E(BOND)=99.815 E(ANGL)=56.168 | | E(DIHE)=124.253 E(IMPR)=14.755 E(VDW )=113.270 E(ELEC)=388.773 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=12.615 | | 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 674072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2574.438 E(kin)=8928.161 temperature=502.641 | | Etotal =-11502.599 grad(E)=34.531 E(BOND)=2612.072 E(ANGL)=2454.760 | | E(DIHE)=1901.900 E(IMPR)=190.149 E(VDW )=482.495 E(ELEC)=-19238.533 | | E(HARM)=0.000 E(CDIH)=15.483 E(NCS )=0.000 E(NOE )=79.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.484 E(kin)=8897.495 temperature=500.914 | | Etotal =-11366.980 grad(E)=34.742 E(BOND)=2679.855 E(ANGL)=2431.944 | | E(DIHE)=1903.107 E(IMPR)=203.482 E(VDW )=509.177 E(ELEC)=-19185.661 | | E(HARM)=0.000 E(CDIH)=22.185 E(NCS )=0.000 E(NOE )=68.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.346 E(kin)=50.463 temperature=2.841 | | Etotal =84.492 grad(E)=0.171 E(BOND)=41.387 E(ANGL)=32.289 | | E(DIHE)=13.183 E(IMPR)=5.831 E(VDW )=39.403 E(ELEC)=87.230 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=8.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1995.107 E(kin)=8895.856 temperature=500.822 | | Etotal =-10890.963 grad(E)=35.213 E(BOND)=2749.193 E(ANGL)=2460.183 | | E(DIHE)=1979.338 E(IMPR)=205.360 E(VDW )=646.487 E(ELEC)=-19025.152 | | E(HARM)=0.000 E(CDIH)=21.680 E(NCS )=0.000 E(NOE )=71.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=608.671 E(kin)=60.537 temperature=3.408 | | Etotal =599.621 grad(E)=0.628 E(BOND)=98.931 E(ANGL)=55.537 | | E(DIHE)=122.199 E(IMPR)=14.412 E(VDW )=115.381 E(ELEC)=380.376 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=12.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2582.309 E(kin)=8905.960 temperature=501.391 | | Etotal =-11488.268 grad(E)=34.537 E(BOND)=2644.443 E(ANGL)=2369.535 | | E(DIHE)=1921.664 E(IMPR)=186.778 E(VDW )=443.839 E(ELEC)=-19150.160 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=81.908 | | 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)=-2563.518 E(kin)=8882.128 temperature=500.049 | | Etotal =-11445.645 grad(E)=34.635 E(BOND)=2671.613 E(ANGL)=2429.032 | | E(DIHE)=1902.651 E(IMPR)=194.555 E(VDW )=487.521 E(ELEC)=-19220.262 | | E(HARM)=0.000 E(CDIH)=19.710 E(NCS )=0.000 E(NOE )=69.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.400 E(kin)=39.279 temperature=2.211 | | Etotal =41.422 grad(E)=0.153 E(BOND)=32.503 E(ANGL)=40.991 | | E(DIHE)=11.364 E(IMPR)=7.695 E(VDW )=28.642 E(ELEC)=41.041 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=12.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2025.024 E(kin)=8895.134 temperature=500.781 | | Etotal =-10920.157 grad(E)=35.182 E(BOND)=2745.110 E(ANGL)=2458.543 | | E(DIHE)=1975.302 E(IMPR)=204.791 E(VDW )=638.120 E(ELEC)=-19035.421 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=71.821 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=605.899 E(kin)=59.687 temperature=3.360 | | Etotal =596.702 grad(E)=0.626 E(BOND)=98.122 E(ANGL)=55.307 | | E(DIHE)=120.194 E(IMPR)=14.343 E(VDW )=117.963 E(ELEC)=372.905 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=12.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2368.067 E(kin)=8936.851 temperature=503.130 | | Etotal =-11304.918 grad(E)=34.612 E(BOND)=2613.808 E(ANGL)=2444.899 | | E(DIHE)=1937.248 E(IMPR)=192.569 E(VDW )=433.390 E(ELEC)=-19027.536 | | E(HARM)=0.000 E(CDIH)=14.689 E(NCS )=0.000 E(NOE )=86.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2453.675 E(kin)=8854.955 temperature=498.519 | | Etotal =-11308.630 grad(E)=34.717 E(BOND)=2674.959 E(ANGL)=2453.987 | | E(DIHE)=1932.511 E(IMPR)=193.592 E(VDW )=432.877 E(ELEC)=-19086.658 | | E(HARM)=0.000 E(CDIH)=19.143 E(NCS )=0.000 E(NOE )=70.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.005 E(kin)=38.017 temperature=2.140 | | Etotal =67.268 grad(E)=0.188 E(BOND)=43.274 E(ANGL)=28.659 | | E(DIHE)=8.240 E(IMPR)=10.630 E(VDW )=31.668 E(ELEC)=56.020 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=7.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2046.456 E(kin)=8893.125 temperature=500.668 | | Etotal =-10939.581 grad(E)=35.159 E(BOND)=2741.602 E(ANGL)=2458.315 | | E(DIHE)=1973.163 E(IMPR)=204.231 E(VDW )=627.858 E(ELEC)=-19037.983 | | E(HARM)=0.000 E(CDIH)=21.454 E(NCS )=0.000 E(NOE )=71.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=598.106 E(kin)=59.442 temperature=3.346 | | Etotal =587.916 grad(E)=0.620 E(BOND)=97.334 E(ANGL)=54.295 | | E(DIHE)=117.536 E(IMPR)=14.389 E(VDW )=123.574 E(ELEC)=363.850 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=12.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2602.886 E(kin)=8910.133 temperature=501.626 | | Etotal =-11513.019 grad(E)=34.583 E(BOND)=2602.832 E(ANGL)=2461.595 | | E(DIHE)=1921.520 E(IMPR)=203.037 E(VDW )=426.509 E(ELEC)=-19205.574 | | E(HARM)=0.000 E(CDIH)=16.076 E(NCS )=0.000 E(NOE )=60.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2481.610 E(kin)=8910.411 temperature=501.642 | | Etotal =-11392.021 grad(E)=34.706 E(BOND)=2684.284 E(ANGL)=2445.168 | | E(DIHE)=1929.783 E(IMPR)=198.756 E(VDW )=436.154 E(ELEC)=-19170.754 | | E(HARM)=0.000 E(CDIH)=18.547 E(NCS )=0.000 E(NOE )=66.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.267 E(kin)=44.420 temperature=2.501 | | Etotal =91.753 grad(E)=0.210 E(BOND)=36.337 E(ANGL)=29.930 | | E(DIHE)=10.302 E(IMPR)=3.838 E(VDW )=37.420 E(ELEC)=68.943 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=8.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2067.178 E(kin)=8893.948 temperature=500.715 | | Etotal =-10961.126 grad(E)=35.137 E(BOND)=2738.873 E(ANGL)=2457.689 | | E(DIHE)=1971.097 E(IMPR)=203.971 E(VDW )=618.729 E(ELEC)=-19044.305 | | E(HARM)=0.000 E(CDIH)=21.316 E(NCS )=0.000 E(NOE )=71.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=591.262 E(kin)=58.928 temperature=3.318 | | Etotal =582.125 grad(E)=0.614 E(BOND)=96.097 E(ANGL)=53.461 | | E(DIHE)=115.097 E(IMPR)=14.115 E(VDW )=127.580 E(ELEC)=356.522 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=12.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2598.386 E(kin)=8780.942 temperature=494.353 | | Etotal =-11379.328 grad(E)=34.836 E(BOND)=2698.551 E(ANGL)=2460.656 | | E(DIHE)=1895.644 E(IMPR)=194.593 E(VDW )=404.797 E(ELEC)=-19117.562 | | E(HARM)=0.000 E(CDIH)=20.125 E(NCS )=0.000 E(NOE )=63.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.400 E(kin)=8878.706 temperature=499.857 | | Etotal =-11479.106 grad(E)=34.577 E(BOND)=2669.540 E(ANGL)=2400.365 | | E(DIHE)=1910.866 E(IMPR)=193.684 E(VDW )=422.173 E(ELEC)=-19162.824 | | E(HARM)=0.000 E(CDIH)=18.089 E(NCS )=0.000 E(NOE )=69.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.222 E(kin)=39.132 temperature=2.203 | | Etotal =41.075 grad(E)=0.168 E(BOND)=42.493 E(ANGL)=36.102 | | E(DIHE)=8.329 E(IMPR)=4.458 E(VDW )=15.837 E(ELEC)=57.430 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=9.111 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2091.415 E(kin)=8893.255 temperature=500.676 | | Etotal =-10984.670 grad(E)=35.112 E(BOND)=2735.721 E(ANGL)=2455.084 | | E(DIHE)=1968.359 E(IMPR)=203.503 E(VDW )=609.795 E(ELEC)=-19049.692 | | E(HARM)=0.000 E(CDIH)=21.169 E(NCS )=0.000 E(NOE )=71.391 | | 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 1100 steps ----------------------- | E(kin)+E(total)=588.263 E(kin)=58.262 temperature=3.280 | | Etotal =578.951 grad(E)=0.612 E(BOND)=95.423 E(ANGL)=54.130 | | E(DIHE)=113.162 E(IMPR)=13.988 E(VDW )=131.242 E(ELEC)=349.414 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=12.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2579.471 E(kin)=8862.319 temperature=498.934 | | Etotal =-11441.790 grad(E)=34.479 E(BOND)=2715.985 E(ANGL)=2406.764 | | E(DIHE)=1891.719 E(IMPR)=189.736 E(VDW )=451.971 E(ELEC)=-19181.855 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=68.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2594.146 E(kin)=8878.663 temperature=499.854 | | Etotal =-11472.809 grad(E)=34.602 E(BOND)=2681.591 E(ANGL)=2408.744 | | E(DIHE)=1905.248 E(IMPR)=193.277 E(VDW )=450.609 E(ELEC)=-19199.498 | | E(HARM)=0.000 E(CDIH)=17.829 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)=30.607 E(kin)=44.479 temperature=2.504 | | Etotal =51.320 grad(E)=0.189 E(BOND)=34.602 E(ANGL)=41.721 | | E(DIHE)=13.929 E(IMPR)=3.450 E(VDW )=22.626 E(ELEC)=48.777 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=9.584 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2113.273 E(kin)=8892.621 temperature=500.640 | | Etotal =-11005.894 grad(E)=35.090 E(BOND)=2733.368 E(ANGL)=2453.069 | | E(DIHE)=1965.615 E(IMPR)=203.058 E(VDW )=602.874 E(ELEC)=-19056.206 | | E(HARM)=0.000 E(CDIH)=21.024 E(NCS )=0.000 E(NOE )=71.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=584.430 E(kin)=57.807 temperature=3.254 | | Etotal =575.009 grad(E)=0.609 E(BOND)=94.253 E(ANGL)=54.476 | | E(DIHE)=111.459 E(IMPR)=13.858 E(VDW )=132.483 E(ELEC)=343.247 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=11.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2668.938 E(kin)=8813.528 temperature=496.187 | | Etotal =-11482.466 grad(E)=34.490 E(BOND)=2688.090 E(ANGL)=2420.582 | | E(DIHE)=1897.666 E(IMPR)=194.952 E(VDW )=440.139 E(ELEC)=-19197.620 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=57.961 | | 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)=-2618.419 E(kin)=8891.975 temperature=500.604 | | Etotal =-11510.394 grad(E)=34.579 E(BOND)=2671.754 E(ANGL)=2388.703 | | E(DIHE)=1896.190 E(IMPR)=193.230 E(VDW )=445.600 E(ELEC)=-19196.383 | | E(HARM)=0.000 E(CDIH)=19.787 E(NCS )=0.000 E(NOE )=70.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.658 E(kin)=47.250 temperature=2.660 | | Etotal =52.872 grad(E)=0.329 E(BOND)=36.675 E(ANGL)=43.702 | | E(DIHE)=4.554 E(IMPR)=6.466 E(VDW )=28.273 E(ELEC)=23.145 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=9.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2134.321 E(kin)=8892.594 temperature=500.638 | | Etotal =-11026.914 grad(E)=35.068 E(BOND)=2730.801 E(ANGL)=2450.387 | | E(DIHE)=1962.723 E(IMPR)=202.649 E(VDW )=596.321 E(ELEC)=-19062.046 | | E(HARM)=0.000 E(CDIH)=20.972 E(NCS )=0.000 E(NOE )=71.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=580.989 E(kin)=57.406 temperature=3.232 | | Etotal =571.960 grad(E)=0.609 E(BOND)=93.387 E(ANGL)=55.579 | | E(DIHE)=109.994 E(IMPR)=13.771 E(VDW )=133.572 E(ELEC)=337.218 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=11.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2552.172 E(kin)=8829.804 temperature=497.103 | | Etotal =-11381.976 grad(E)=34.693 E(BOND)=2675.108 E(ANGL)=2466.647 | | E(DIHE)=1896.141 E(IMPR)=184.862 E(VDW )=410.388 E(ELEC)=-19106.309 | | E(HARM)=0.000 E(CDIH)=21.206 E(NCS )=0.000 E(NOE )=69.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2588.196 E(kin)=8867.690 temperature=499.236 | | Etotal =-11455.886 grad(E)=34.573 E(BOND)=2658.871 E(ANGL)=2408.942 | | E(DIHE)=1892.864 E(IMPR)=195.928 E(VDW )=436.447 E(ELEC)=-19142.810 | | E(HARM)=0.000 E(CDIH)=25.247 E(NCS )=0.000 E(NOE )=68.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.120 E(kin)=42.327 temperature=2.383 | | Etotal =50.939 grad(E)=0.289 E(BOND)=36.952 E(ANGL)=43.490 | | E(DIHE)=10.521 E(IMPR)=11.007 E(VDW )=15.185 E(ELEC)=35.123 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2152.476 E(kin)=8891.598 temperature=500.582 | | Etotal =-11044.073 grad(E)=35.049 E(BOND)=2727.923 E(ANGL)=2448.729 | | E(DIHE)=1959.928 E(IMPR)=202.380 E(VDW )=589.926 E(ELEC)=-19065.277 | | E(HARM)=0.000 E(CDIH)=21.143 E(NCS )=0.000 E(NOE )=71.174 | | 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 1250 steps ----------------------- | E(kin)+E(total)=576.195 E(kin)=57.089 temperature=3.214 | | Etotal =566.766 grad(E)=0.607 E(BOND)=92.874 E(ANGL)=55.741 | | E(DIHE)=108.658 E(IMPR)=13.734 E(VDW )=134.605 E(ELEC)=330.859 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=11.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2489.292 E(kin)=8931.656 temperature=502.838 | | Etotal =-11420.948 grad(E)=34.651 E(BOND)=2638.439 E(ANGL)=2441.684 | | E(DIHE)=1853.640 E(IMPR)=206.030 E(VDW )=309.695 E(ELEC)=-18974.578 | | E(HARM)=0.000 E(CDIH)=17.852 E(NCS )=0.000 E(NOE )=86.289 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2522.595 E(kin)=8876.570 temperature=499.736 | | Etotal =-11399.164 grad(E)=34.626 E(BOND)=2671.014 E(ANGL)=2420.308 | | E(DIHE)=1861.904 E(IMPR)=195.626 E(VDW )=347.403 E(ELEC)=-18985.084 | | E(HARM)=0.000 E(CDIH)=19.570 E(NCS )=0.000 E(NOE )=70.096 | | 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)=24.948 E(kin)=52.467 temperature=2.954 | | Etotal =55.677 grad(E)=0.302 E(BOND)=44.256 E(ANGL)=45.861 | | E(DIHE)=16.046 E(IMPR)=6.074 E(VDW )=33.604 E(ELEC)=65.119 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2166.711 E(kin)=8891.020 temperature=500.550 | | Etotal =-11057.731 grad(E)=35.032 E(BOND)=2725.735 E(ANGL)=2447.636 | | E(DIHE)=1956.158 E(IMPR)=202.120 E(VDW )=580.598 E(ELEC)=-19062.193 | | E(HARM)=0.000 E(CDIH)=21.083 E(NCS )=0.000 E(NOE )=71.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=569.492 E(kin)=56.992 temperature=3.209 | | Etotal =560.045 grad(E)=0.604 E(BOND)=92.135 E(ANGL)=55.662 | | E(DIHE)=108.249 E(IMPR)=13.582 E(VDW )=140.144 E(ELEC)=325.051 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=11.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2667.069 E(kin)=8876.875 temperature=499.753 | | Etotal =-11543.943 grad(E)=34.474 E(BOND)=2641.035 E(ANGL)=2438.700 | | E(DIHE)=1870.065 E(IMPR)=187.945 E(VDW )=349.886 E(ELEC)=-19135.237 | | E(HARM)=0.000 E(CDIH)=36.666 E(NCS )=0.000 E(NOE )=66.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2601.995 E(kin)=8901.962 temperature=501.166 | | Etotal =-11503.957 grad(E)=34.555 E(BOND)=2665.780 E(ANGL)=2409.423 | | E(DIHE)=1865.363 E(IMPR)=202.297 E(VDW )=345.514 E(ELEC)=-19084.231 | | E(HARM)=0.000 E(CDIH)=20.950 E(NCS )=0.000 E(NOE )=70.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.268 E(kin)=33.622 temperature=1.893 | | Etotal =53.269 grad(E)=0.180 E(BOND)=40.718 E(ANGL)=29.890 | | E(DIHE)=12.756 E(IMPR)=7.144 E(VDW )=16.952 E(ELEC)=71.533 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=5.669 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2182.833 E(kin)=8891.425 temperature=500.573 | | Etotal =-11074.258 grad(E)=35.015 E(BOND)=2723.514 E(ANGL)=2446.221 | | E(DIHE)=1952.795 E(IMPR)=202.127 E(VDW )=571.891 E(ELEC)=-19063.009 | | E(HARM)=0.000 E(CDIH)=21.078 E(NCS )=0.000 E(NOE )=71.125 | | 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 1350 steps ----------------------- | E(kin)+E(total)=564.950 E(kin)=56.337 temperature=3.172 | | Etotal =556.094 grad(E)=0.600 E(BOND)=91.455 E(ANGL)=55.396 | | E(DIHE)=107.628 E(IMPR)=13.399 E(VDW )=144.549 E(ELEC)=319.299 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=11.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2464.015 E(kin)=8850.473 temperature=498.267 | | Etotal =-11314.488 grad(E)=34.953 E(BOND)=2705.182 E(ANGL)=2371.460 | | E(DIHE)=1924.317 E(IMPR)=199.530 E(VDW )=424.266 E(ELEC)=-19053.929 | | E(HARM)=0.000 E(CDIH)=18.275 E(NCS )=0.000 E(NOE )=96.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2601.476 E(kin)=8856.439 temperature=498.603 | | Etotal =-11457.915 grad(E)=34.527 E(BOND)=2664.741 E(ANGL)=2390.090 | | E(DIHE)=1898.450 E(IMPR)=199.993 E(VDW )=361.756 E(ELEC)=-19063.625 | | E(HARM)=0.000 E(CDIH)=23.803 E(NCS )=0.000 E(NOE )=66.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.958 E(kin)=43.246 temperature=2.435 | | Etotal =81.602 grad(E)=0.233 E(BOND)=37.524 E(ANGL)=32.370 | | E(DIHE)=18.977 E(IMPR)=5.913 E(VDW )=40.978 E(ELEC)=80.726 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=9.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2197.784 E(kin)=8890.175 temperature=500.502 | | Etotal =-11087.960 grad(E)=34.997 E(BOND)=2721.415 E(ANGL)=2444.216 | | E(DIHE)=1950.854 E(IMPR)=202.051 E(VDW )=564.386 E(ELEC)=-19063.031 | | E(HARM)=0.000 E(CDIH)=21.175 E(NCS )=0.000 E(NOE )=70.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=560.294 E(kin)=56.298 temperature=3.169 | | Etotal =550.911 grad(E)=0.598 E(BOND)=90.745 E(ANGL)=55.723 | | E(DIHE)=106.229 E(IMPR)=13.211 E(VDW )=147.408 E(ELEC)=313.916 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=11.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2529.444 E(kin)=8897.581 temperature=500.919 | | Etotal =-11427.025 grad(E)=35.006 E(BOND)=2793.643 E(ANGL)=2307.367 | | E(DIHE)=1882.832 E(IMPR)=198.739 E(VDW )=239.026 E(ELEC)=-18940.702 | | E(HARM)=0.000 E(CDIH)=18.156 E(NCS )=0.000 E(NOE )=73.914 | | 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)=-2472.500 E(kin)=8890.668 temperature=500.530 | | Etotal =-11363.167 grad(E)=34.698 E(BOND)=2689.656 E(ANGL)=2391.877 | | E(DIHE)=1901.836 E(IMPR)=195.454 E(VDW )=379.084 E(ELEC)=-19020.710 | | E(HARM)=0.000 E(CDIH)=20.974 E(NCS )=0.000 E(NOE )=78.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.558 E(kin)=48.356 temperature=2.722 | | Etotal =58.102 grad(E)=0.180 E(BOND)=42.532 E(ANGL)=46.093 | | E(DIHE)=15.229 E(IMPR)=6.659 E(VDW )=50.812 E(ELEC)=48.866 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=8.026 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2207.257 E(kin)=8890.192 temperature=500.503 | | Etotal =-11097.450 grad(E)=34.987 E(BOND)=2720.320 E(ANGL)=2442.411 | | E(DIHE)=1949.164 E(IMPR)=201.823 E(VDW )=557.997 E(ELEC)=-19061.571 | | E(HARM)=0.000 E(CDIH)=21.168 E(NCS )=0.000 E(NOE )=71.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=552.857 E(kin)=56.043 temperature=3.155 | | Etotal =543.761 grad(E)=0.591 E(BOND)=89.703 E(ANGL)=56.235 | | E(DIHE)=104.802 E(IMPR)=13.095 E(VDW )=149.037 E(ELEC)=308.686 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=11.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2579.470 E(kin)=8840.899 temperature=497.728 | | Etotal =-11420.369 grad(E)=34.776 E(BOND)=2763.948 E(ANGL)=2382.331 | | E(DIHE)=1865.855 E(IMPR)=190.668 E(VDW )=372.514 E(ELEC)=-19092.450 | | E(HARM)=0.000 E(CDIH)=21.976 E(NCS )=0.000 E(NOE )=74.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2503.579 E(kin)=8885.287 temperature=500.227 | | Etotal =-11388.866 grad(E)=34.702 E(BOND)=2678.072 E(ANGL)=2377.181 | | E(DIHE)=1883.550 E(IMPR)=194.099 E(VDW )=241.803 E(ELEC)=-18853.141 | | E(HARM)=0.000 E(CDIH)=20.749 E(NCS )=0.000 E(NOE )=68.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.213 E(kin)=59.653 temperature=3.358 | | Etotal =66.421 grad(E)=0.196 E(BOND)=47.873 E(ANGL)=40.780 | | E(DIHE)=12.192 E(IMPR)=7.447 E(VDW )=46.463 E(ELEC)=97.790 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=9.041 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2217.135 E(kin)=8890.029 temperature=500.494 | | Etotal =-11107.163 grad(E)=34.977 E(BOND)=2718.912 E(ANGL)=2440.237 | | E(DIHE)=1946.977 E(IMPR)=201.566 E(VDW )=547.457 E(ELEC)=-19054.624 | | E(HARM)=0.000 E(CDIH)=21.154 E(NCS )=0.000 E(NOE )=71.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=546.199 E(kin)=56.174 temperature=3.163 | | Etotal =537.311 grad(E)=0.584 E(BOND)=88.951 E(ANGL)=57.005 | | E(DIHE)=103.736 E(IMPR)=13.021 E(VDW )=157.369 E(ELEC)=306.316 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=11.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2615.384 E(kin)=8886.023 temperature=500.269 | | Etotal =-11501.407 grad(E)=34.886 E(BOND)=2705.542 E(ANGL)=2390.920 | | E(DIHE)=1869.458 E(IMPR)=203.821 E(VDW )=419.691 E(ELEC)=-19159.080 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=54.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.170 E(kin)=8887.943 temperature=500.377 | | Etotal =-11501.113 grad(E)=34.599 E(BOND)=2674.807 E(ANGL)=2399.799 | | E(DIHE)=1867.110 E(IMPR)=204.988 E(VDW )=371.185 E(ELEC)=-19106.464 | | E(HARM)=0.000 E(CDIH)=18.602 E(NCS )=0.000 E(NOE )=68.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.647 E(kin)=53.388 temperature=3.006 | | Etotal =71.994 grad(E)=0.287 E(BOND)=57.222 E(ANGL)=41.857 | | E(DIHE)=6.546 E(IMPR)=5.327 E(VDW )=24.205 E(ELEC)=41.322 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=6.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2229.910 E(kin)=8889.962 temperature=500.490 | | Etotal =-11119.871 grad(E)=34.965 E(BOND)=2717.489 E(ANGL)=2438.932 | | E(DIHE)=1944.401 E(IMPR)=201.676 E(VDW )=541.771 E(ELEC)=-19056.296 | | E(HARM)=0.000 E(CDIH)=21.072 E(NCS )=0.000 E(NOE )=71.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=541.940 E(kin)=56.087 temperature=3.158 | | Etotal =533.294 grad(E)=0.581 E(BOND)=88.450 E(ANGL)=57.029 | | E(DIHE)=103.027 E(IMPR)=12.859 E(VDW )=157.972 E(ELEC)=301.566 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=11.150 | | 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 696179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2493.906 E(kin)=8863.044 temperature=498.975 | | Etotal =-11356.950 grad(E)=34.674 E(BOND)=2692.555 E(ANGL)=2410.814 | | E(DIHE)=1877.272 E(IMPR)=190.134 E(VDW )=402.742 E(ELEC)=-19024.577 | | E(HARM)=0.000 E(CDIH)=15.348 E(NCS )=0.000 E(NOE )=78.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.528 E(kin)=8864.304 temperature=499.046 | | Etotal =-11440.832 grad(E)=34.600 E(BOND)=2677.603 E(ANGL)=2374.580 | | E(DIHE)=1880.951 E(IMPR)=197.378 E(VDW )=412.505 E(ELEC)=-19074.751 | | E(HARM)=0.000 E(CDIH)=19.407 E(NCS )=0.000 E(NOE )=71.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.407 E(kin)=46.356 temperature=2.610 | | Etotal =69.291 grad(E)=0.208 E(BOND)=52.894 E(ANGL)=34.651 | | E(DIHE)=11.760 E(IMPR)=9.838 E(VDW )=30.531 E(ELEC)=44.354 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=9.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2240.742 E(kin)=8889.160 temperature=500.445 | | Etotal =-11129.901 grad(E)=34.954 E(BOND)=2716.242 E(ANGL)=2436.921 | | E(DIHE)=1942.418 E(IMPR)=201.542 E(VDW )=537.731 E(ELEC)=-19056.873 | | E(HARM)=0.000 E(CDIH)=21.020 E(NCS )=0.000 E(NOE )=71.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=536.875 E(kin)=55.987 temperature=3.152 | | Etotal =528.000 grad(E)=0.577 E(BOND)=87.833 E(ANGL)=57.563 | | E(DIHE)=102.024 E(IMPR)=12.797 E(VDW )=157.195 E(ELEC)=296.937 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=11.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2631.781 E(kin)=8922.087 temperature=502.299 | | Etotal =-11553.868 grad(E)=34.656 E(BOND)=2678.649 E(ANGL)=2387.140 | | E(DIHE)=1846.952 E(IMPR)=205.873 E(VDW )=299.808 E(ELEC)=-19055.939 | | E(HARM)=0.000 E(CDIH)=23.327 E(NCS )=0.000 E(NOE )=60.322 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2595.863 E(kin)=8900.970 temperature=501.110 | | Etotal =-11496.833 grad(E)=34.530 E(BOND)=2667.509 E(ANGL)=2373.787 | | E(DIHE)=1850.054 E(IMPR)=201.447 E(VDW )=336.730 E(ELEC)=-19019.705 | | E(HARM)=0.000 E(CDIH)=22.646 E(NCS )=0.000 E(NOE )=70.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.221 E(kin)=41.670 temperature=2.346 | | Etotal =60.273 grad(E)=0.313 E(BOND)=48.927 E(ANGL)=28.740 | | E(DIHE)=16.256 E(IMPR)=8.156 E(VDW )=22.393 E(ELEC)=42.792 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=8.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2251.503 E(kin)=8889.518 temperature=500.465 | | Etotal =-11141.021 grad(E)=34.941 E(BOND)=2714.766 E(ANGL)=2435.008 | | E(DIHE)=1939.619 E(IMPR)=201.539 E(VDW )=531.640 E(ELEC)=-19055.747 | | E(HARM)=0.000 E(CDIH)=21.069 E(NCS )=0.000 E(NOE )=71.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=532.258 E(kin)=55.644 temperature=3.133 | | Etotal =523.834 grad(E)=0.575 E(BOND)=87.310 E(ANGL)=57.925 | | E(DIHE)=101.746 E(IMPR)=12.682 E(VDW )=158.631 E(ELEC)=292.568 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=11.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2609.658 E(kin)=8788.270 temperature=494.765 | | Etotal =-11397.928 grad(E)=34.969 E(BOND)=2685.211 E(ANGL)=2450.955 | | E(DIHE)=1856.205 E(IMPR)=216.201 E(VDW )=390.275 E(ELEC)=-19093.176 | | E(HARM)=0.000 E(CDIH)=27.504 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)=-2633.227 E(kin)=8875.587 temperature=499.681 | | Etotal =-11508.814 grad(E)=34.504 E(BOND)=2662.997 E(ANGL)=2393.829 | | E(DIHE)=1863.435 E(IMPR)=206.418 E(VDW )=395.619 E(ELEC)=-19117.975 | | E(HARM)=0.000 E(CDIH)=21.204 E(NCS )=0.000 E(NOE )=65.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.138 E(kin)=33.344 temperature=1.877 | | Etotal =37.616 grad(E)=0.181 E(BOND)=58.380 E(ANGL)=28.223 | | E(DIHE)=12.085 E(IMPR)=9.423 E(VDW )=34.903 E(ELEC)=52.351 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2262.730 E(kin)=8889.108 temperature=500.442 | | Etotal =-11151.838 grad(E)=34.928 E(BOND)=2713.243 E(ANGL)=2433.797 | | E(DIHE)=1937.378 E(IMPR)=201.682 E(VDW )=527.640 E(ELEC)=-19057.577 | | E(HARM)=0.000 E(CDIH)=21.073 E(NCS )=0.000 E(NOE )=70.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=528.332 E(kin)=55.168 temperature=3.106 | | Etotal =519.841 grad(E)=0.572 E(BOND)=87.038 E(ANGL)=57.693 | | E(DIHE)=101.083 E(IMPR)=12.625 E(VDW )=158.075 E(ELEC)=288.564 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=10.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2588.333 E(kin)=8880.200 temperature=499.941 | | Etotal =-11468.533 grad(E)=34.333 E(BOND)=2676.784 E(ANGL)=2435.418 | | E(DIHE)=1889.249 E(IMPR)=208.597 E(VDW )=471.011 E(ELEC)=-19241.124 | | E(HARM)=0.000 E(CDIH)=15.273 E(NCS )=0.000 E(NOE )=76.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2583.635 E(kin)=8878.831 temperature=499.864 | | Etotal =-11462.466 grad(E)=34.568 E(BOND)=2678.803 E(ANGL)=2428.423 | | E(DIHE)=1873.241 E(IMPR)=210.496 E(VDW )=398.481 E(ELEC)=-19147.080 | | E(HARM)=0.000 E(CDIH)=22.370 E(NCS )=0.000 E(NOE )=72.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.413 E(kin)=43.600 temperature=2.455 | | Etotal =44.475 grad(E)=0.228 E(BOND)=44.809 E(ANGL)=30.528 | | E(DIHE)=8.295 E(IMPR)=5.165 E(VDW )=24.648 E(ELEC)=49.207 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=6.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2271.899 E(kin)=8888.814 temperature=500.426 | | Etotal =-11160.713 grad(E)=34.918 E(BOND)=2712.259 E(ANGL)=2433.643 | | E(DIHE)=1935.546 E(IMPR)=201.934 E(VDW )=523.949 E(ELEC)=-19060.134 | | E(HARM)=0.000 E(CDIH)=21.110 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 1750 steps ----------------------- | E(kin)+E(total)=523.477 E(kin)=54.898 temperature=3.091 | | Etotal =515.023 grad(E)=0.568 E(BOND)=86.310 E(ANGL)=57.103 | | E(DIHE)=100.209 E(IMPR)=12.560 E(VDW )=157.334 E(ELEC)=284.924 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=10.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2649.240 E(kin)=8907.316 temperature=501.467 | | Etotal =-11556.556 grad(E)=34.247 E(BOND)=2679.063 E(ANGL)=2382.181 | | E(DIHE)=1858.831 E(IMPR)=195.503 E(VDW )=421.202 E(ELEC)=-19189.483 | | E(HARM)=0.000 E(CDIH)=24.851 E(NCS )=0.000 E(NOE )=71.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2650.898 E(kin)=8889.049 temperature=500.439 | | Etotal =-11539.947 grad(E)=34.537 E(BOND)=2675.077 E(ANGL)=2408.041 | | E(DIHE)=1862.175 E(IMPR)=198.226 E(VDW )=415.173 E(ELEC)=-19196.723 | | E(HARM)=0.000 E(CDIH)=24.176 E(NCS )=0.000 E(NOE )=73.908 | | 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)=35.797 E(kin)=53.548 temperature=3.015 | | Etotal =59.036 grad(E)=0.346 E(BOND)=48.517 E(ANGL)=40.612 | | E(DIHE)=15.507 E(IMPR)=7.443 E(VDW )=34.663 E(ELEC)=60.146 | | E(HARM)=0.000 E(CDIH)=3.855 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2282.427 E(kin)=8888.821 temperature=500.426 | | Etotal =-11171.247 grad(E)=34.907 E(BOND)=2711.226 E(ANGL)=2432.932 | | E(DIHE)=1933.508 E(IMPR)=201.831 E(VDW )=520.928 E(ELEC)=-19063.928 | | E(HARM)=0.000 E(CDIH)=21.195 E(NCS )=0.000 E(NOE )=71.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=519.933 E(kin)=54.861 temperature=3.089 | | Etotal =511.724 grad(E)=0.567 E(BOND)=85.705 E(ANGL)=56.866 | | E(DIHE)=99.574 E(IMPR)=12.461 E(VDW )=156.267 E(ELEC)=282.013 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=10.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2713.729 E(kin)=8918.637 temperature=502.105 | | Etotal =-11632.365 grad(E)=34.445 E(BOND)=2684.736 E(ANGL)=2362.887 | | E(DIHE)=1853.296 E(IMPR)=195.861 E(VDW )=453.455 E(ELEC)=-19279.951 | | E(HARM)=0.000 E(CDIH)=22.694 E(NCS )=0.000 E(NOE )=74.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2620.331 E(kin)=8891.153 temperature=500.557 | | Etotal =-11511.484 grad(E)=34.526 E(BOND)=2677.176 E(ANGL)=2400.573 | | E(DIHE)=1875.678 E(IMPR)=200.237 E(VDW )=426.898 E(ELEC)=-19183.070 | | E(HARM)=0.000 E(CDIH)=24.922 E(NCS )=0.000 E(NOE )=66.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.902 E(kin)=54.331 temperature=3.059 | | Etotal =73.457 grad(E)=0.375 E(BOND)=54.799 E(ANGL)=41.723 | | E(DIHE)=13.308 E(IMPR)=5.373 E(VDW )=36.243 E(ELEC)=75.527 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=6.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2291.559 E(kin)=8888.884 temperature=500.430 | | Etotal =-11180.443 grad(E)=34.897 E(BOND)=2710.306 E(ANGL)=2432.058 | | E(DIHE)=1931.945 E(IMPR)=201.788 E(VDW )=518.386 E(ELEC)=-19067.148 | | E(HARM)=0.000 E(CDIH)=21.296 E(NCS )=0.000 E(NOE )=70.926 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=515.814 E(kin)=54.848 temperature=3.088 | | Etotal =507.911 grad(E)=0.566 E(BOND)=85.196 E(ANGL)=56.753 | | E(DIHE)=98.690 E(IMPR)=12.326 E(VDW )=155.008 E(ELEC)=279.122 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=10.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2688.727 E(kin)=8853.896 temperature=498.460 | | Etotal =-11542.623 grad(E)=34.537 E(BOND)=2643.555 E(ANGL)=2447.023 | | E(DIHE)=1844.955 E(IMPR)=211.160 E(VDW )=362.036 E(ELEC)=-19144.564 | | E(HARM)=0.000 E(CDIH)=22.042 E(NCS )=0.000 E(NOE )=71.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.100 E(kin)=8876.749 temperature=499.746 | | Etotal =-11589.849 grad(E)=34.436 E(BOND)=2662.443 E(ANGL)=2395.151 | | E(DIHE)=1866.644 E(IMPR)=206.645 E(VDW )=473.872 E(ELEC)=-19292.466 | | E(HARM)=0.000 E(CDIH)=22.445 E(NCS )=0.000 E(NOE )=75.419 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.602 E(kin)=65.037 temperature=3.661 | | Etotal =78.008 grad(E)=0.490 E(BOND)=42.839 E(ANGL)=50.987 | | E(DIHE)=6.214 E(IMPR)=5.484 E(VDW )=41.762 E(ELEC)=61.492 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=6.274 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2302.652 E(kin)=8888.564 temperature=500.412 | | Etotal =-11191.217 grad(E)=34.885 E(BOND)=2709.046 E(ANGL)=2431.087 | | E(DIHE)=1930.226 E(IMPR)=201.916 E(VDW )=517.215 E(ELEC)=-19073.078 | | E(HARM)=0.000 E(CDIH)=21.326 E(NCS )=0.000 E(NOE )=71.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=513.475 E(kin)=55.174 temperature=3.106 | | Etotal =505.608 grad(E)=0.569 E(BOND)=84.702 E(ANGL)=56.916 | | E(DIHE)=97.948 E(IMPR)=12.220 E(VDW )=153.270 E(ELEC)=277.955 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=10.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2584.021 E(kin)=8857.667 temperature=498.672 | | Etotal =-11441.687 grad(E)=34.912 E(BOND)=2655.402 E(ANGL)=2461.015 | | E(DIHE)=1852.358 E(IMPR)=205.207 E(VDW )=402.439 E(ELEC)=-19096.302 | | E(HARM)=0.000 E(CDIH)=16.526 E(NCS )=0.000 E(NOE )=61.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2620.672 E(kin)=8870.141 temperature=499.374 | | Etotal =-11490.813 grad(E)=34.598 E(BOND)=2675.999 E(ANGL)=2419.693 | | E(DIHE)=1843.308 E(IMPR)=211.199 E(VDW )=365.854 E(ELEC)=-19095.346 | | E(HARM)=0.000 E(CDIH)=20.195 E(NCS )=0.000 E(NOE )=68.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.834 E(kin)=61.226 temperature=3.447 | | Etotal =65.746 grad(E)=0.443 E(BOND)=47.979 E(ANGL)=57.286 | | E(DIHE)=10.058 E(IMPR)=6.063 E(VDW )=25.021 E(ELEC)=42.092 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=3.681 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2310.807 E(kin)=8888.092 temperature=500.385 | | Etotal =-11198.899 grad(E)=34.877 E(BOND)=2708.199 E(ANGL)=2430.794 | | E(DIHE)=1927.997 E(IMPR)=202.154 E(VDW )=513.334 E(ELEC)=-19073.649 | | E(HARM)=0.000 E(CDIH)=21.297 E(NCS )=0.000 E(NOE )=70.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=509.358 E(kin)=55.414 temperature=3.120 | | Etotal =501.436 grad(E)=0.568 E(BOND)=84.123 E(ANGL)=56.954 | | E(DIHE)=97.668 E(IMPR)=12.190 E(VDW )=153.225 E(ELEC)=274.474 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=10.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2386.646 E(kin)=8932.508 temperature=502.886 | | Etotal =-11319.154 grad(E)=35.254 E(BOND)=2640.732 E(ANGL)=2440.592 | | E(DIHE)=1850.048 E(IMPR)=202.850 E(VDW )=235.567 E(ELEC)=-18774.564 | | E(HARM)=0.000 E(CDIH)=26.677 E(NCS )=0.000 E(NOE )=58.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2516.536 E(kin)=8859.526 temperature=498.777 | | Etotal =-11376.063 grad(E)=34.748 E(BOND)=2694.868 E(ANGL)=2424.925 | | E(DIHE)=1855.823 E(IMPR)=204.242 E(VDW )=360.907 E(ELEC)=-19001.480 | | E(HARM)=0.000 E(CDIH)=19.449 E(NCS )=0.000 E(NOE )=65.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.527 E(kin)=64.204 temperature=3.615 | | Etotal =112.474 grad(E)=0.432 E(BOND)=43.134 E(ANGL)=54.402 | | E(DIHE)=10.489 E(IMPR)=6.890 E(VDW )=49.899 E(ELEC)=117.395 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=8.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2315.950 E(kin)=8887.378 temperature=500.345 | | Etotal =-11203.328 grad(E)=34.874 E(BOND)=2707.866 E(ANGL)=2430.648 | | E(DIHE)=1926.193 E(IMPR)=202.206 E(VDW )=509.523 E(ELEC)=-19071.844 | | E(HARM)=0.000 E(CDIH)=21.251 E(NCS )=0.000 E(NOE )=70.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=504.174 E(kin)=55.829 temperature=3.143 | | Etotal =496.219 grad(E)=0.565 E(BOND)=83.371 E(ANGL)=56.899 | | E(DIHE)=97.110 E(IMPR)=12.090 E(VDW )=153.361 E(ELEC)=271.890 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=10.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.02660 -0.01996 0.02590 ang. mom. [amu A/ps] :-396583.24903 -49726.28979-223213.26410 kin. ener. [Kcal/mol] : 0.63268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 15047 exclusions, 5050 interactions(1-4) and 9997 GB exclusions NBONDS: found 698476 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)=-1106.444 E(kin)=8885.943 temperature=500.264 | | Etotal =-9992.387 grad(E)=34.745 E(BOND)=2589.764 E(ANGL)=2503.820 | | E(DIHE)=3083.414 E(IMPR)=283.990 E(VDW )=235.567 E(ELEC)=-18774.564 | | E(HARM)=0.000 E(CDIH)=26.677 E(NCS )=0.000 E(NOE )=58.943 | | 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 698793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1209.541 E(kin)=8892.401 temperature=500.628 | | Etotal =-10101.942 grad(E)=35.258 E(BOND)=2739.096 E(ANGL)=2479.925 | | E(DIHE)=2938.312 E(IMPR)=240.595 E(VDW )=401.903 E(ELEC)=-19009.836 | | E(HARM)=0.000 E(CDIH)=27.169 E(NCS )=0.000 E(NOE )=80.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1109.005 E(kin)=8894.994 temperature=500.774 | | Etotal =-10003.999 grad(E)=35.852 E(BOND)=2784.466 E(ANGL)=2494.449 | | E(DIHE)=2963.686 E(IMPR)=255.699 E(VDW )=355.890 E(ELEC)=-18954.736 | | E(HARM)=0.000 E(CDIH)=22.293 E(NCS )=0.000 E(NOE )=74.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.791 E(kin)=77.954 temperature=4.389 | | Etotal =122.277 grad(E)=0.327 E(BOND)=60.599 E(ANGL)=50.885 | | E(DIHE)=43.468 E(IMPR)=11.446 E(VDW )=49.226 E(ELEC)=84.430 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=8.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1274.182 E(kin)=8904.164 temperature=501.290 | | Etotal =-10178.346 grad(E)=35.439 E(BOND)=2748.960 E(ANGL)=2561.511 | | E(DIHE)=2935.548 E(IMPR)=247.054 E(VDW )=426.807 E(ELEC)=-19188.657 | | E(HARM)=0.000 E(CDIH)=21.154 E(NCS )=0.000 E(NOE )=69.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1205.531 E(kin)=8890.565 temperature=500.524 | | Etotal =-10096.096 grad(E)=35.726 E(BOND)=2783.293 E(ANGL)=2492.087 | | E(DIHE)=2939.374 E(IMPR)=248.734 E(VDW )=379.991 E(ELEC)=-19032.913 | | E(HARM)=0.000 E(CDIH)=21.699 E(NCS )=0.000 E(NOE )=71.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.591 E(kin)=58.921 temperature=3.317 | | Etotal =70.406 grad(E)=0.358 E(BOND)=55.703 E(ANGL)=48.444 | | E(DIHE)=13.171 E(IMPR)=3.898 E(VDW )=26.728 E(ELEC)=87.055 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=5.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1157.268 E(kin)=8892.780 temperature=500.649 | | Etotal =-10050.048 grad(E)=35.789 E(BOND)=2783.880 E(ANGL)=2493.268 | | E(DIHE)=2951.530 E(IMPR)=252.216 E(VDW )=367.940 E(ELEC)=-18993.825 | | E(HARM)=0.000 E(CDIH)=21.996 E(NCS )=0.000 E(NOE )=72.946 | | 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 100 steps ----------------------- | E(kin)+E(total)=86.495 E(kin)=69.132 temperature=3.892 | | Etotal =109.885 grad(E)=0.349 E(BOND)=58.205 E(ANGL)=49.693 | | E(DIHE)=34.340 E(IMPR)=9.232 E(VDW )=41.401 E(ELEC)=94.241 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=7.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1299.043 E(kin)=8843.767 temperature=497.890 | | Etotal =-10142.811 grad(E)=35.750 E(BOND)=2806.713 E(ANGL)=2473.173 | | E(DIHE)=2929.607 E(IMPR)=263.641 E(VDW )=339.355 E(ELEC)=-19043.022 | | E(HARM)=0.000 E(CDIH)=21.084 E(NCS )=0.000 E(NOE )=66.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1257.247 E(kin)=8884.502 temperature=500.183 | | Etotal =-10141.750 grad(E)=35.684 E(BOND)=2776.284 E(ANGL)=2461.514 | | E(DIHE)=2944.373 E(IMPR)=243.878 E(VDW )=389.334 E(ELEC)=-19049.558 | | E(HARM)=0.000 E(CDIH)=18.161 E(NCS )=0.000 E(NOE )=74.266 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.686 E(kin)=48.728 temperature=2.743 | | Etotal =57.397 grad(E)=0.260 E(BOND)=57.605 E(ANGL)=55.158 | | E(DIHE)=10.036 E(IMPR)=6.945 E(VDW )=50.128 E(ELEC)=73.828 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=8.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1190.594 E(kin)=8890.020 temperature=500.494 | | Etotal =-10080.615 grad(E)=35.754 E(BOND)=2781.348 E(ANGL)=2482.683 | | E(DIHE)=2949.144 E(IMPR)=249.437 E(VDW )=375.072 E(ELEC)=-19012.402 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=73.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=86.854 E(kin)=63.189 temperature=3.557 | | Etotal =104.961 grad(E)=0.326 E(BOND)=58.116 E(ANGL)=53.707 | | E(DIHE)=28.829 E(IMPR)=9.400 E(VDW )=45.629 E(ELEC)=91.805 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1344.072 E(kin)=8826.853 temperature=496.937 | | Etotal =-10170.926 grad(E)=35.958 E(BOND)=2856.607 E(ANGL)=2517.594 | | E(DIHE)=2937.422 E(IMPR)=236.116 E(VDW )=345.240 E(ELEC)=-19153.216 | | E(HARM)=0.000 E(CDIH)=20.241 E(NCS )=0.000 E(NOE )=69.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1307.919 E(kin)=8887.871 temperature=500.373 | | Etotal =-10195.789 grad(E)=35.558 E(BOND)=2762.022 E(ANGL)=2478.734 | | E(DIHE)=2929.948 E(IMPR)=248.094 E(VDW )=384.644 E(ELEC)=-19093.980 | | E(HARM)=0.000 E(CDIH)=23.518 E(NCS )=0.000 E(NOE )=71.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.525 E(kin)=48.900 temperature=2.753 | | Etotal =52.303 grad(E)=0.310 E(BOND)=55.635 E(ANGL)=58.673 | | E(DIHE)=13.277 E(IMPR)=7.209 E(VDW )=19.466 E(ELEC)=70.626 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=10.474 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1219.926 E(kin)=8889.483 temperature=500.463 | | Etotal =-10109.409 grad(E)=35.705 E(BOND)=2776.516 E(ANGL)=2481.696 | | E(DIHE)=2944.345 E(IMPR)=249.101 E(VDW )=377.465 E(ELEC)=-19032.797 | | E(HARM)=0.000 E(CDIH)=21.418 E(NCS )=0.000 E(NOE )=72.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.142 E(kin)=59.944 temperature=3.375 | | Etotal =106.928 grad(E)=0.333 E(BOND)=58.112 E(ANGL)=55.017 | | E(DIHE)=27.138 E(IMPR)=8.921 E(VDW )=40.907 E(ELEC)=93.893 | | E(HARM)=0.000 E(CDIH)=5.308 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.05610 0.04719 -0.01604 ang. mom. [amu A/ps] : 188905.63179-186787.71478 -42032.87827 kin. ener. [Kcal/mol] : 2.00502 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-1530.828 E(kin)=8531.833 temperature=480.328 | | Etotal =-10062.662 grad(E)=35.477 E(BOND)=2803.964 E(ANGL)=2584.055 | | E(DIHE)=2937.422 E(IMPR)=330.563 E(VDW )=345.240 E(ELEC)=-19153.216 | | E(HARM)=0.000 E(CDIH)=20.241 E(NCS )=0.000 E(NOE )=69.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2151.387 E(kin)=8420.261 temperature=474.047 | | Etotal =-10571.648 grad(E)=34.955 E(BOND)=2733.426 E(ANGL)=2322.628 | | E(DIHE)=2904.097 E(IMPR)=281.281 E(VDW )=321.295 E(ELEC)=-19215.321 | | E(HARM)=0.000 E(CDIH)=20.616 E(NCS )=0.000 E(NOE )=60.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1882.466 E(kin)=8511.777 temperature=479.199 | | Etotal =-10394.243 grad(E)=34.924 E(BOND)=2715.619 E(ANGL)=2385.545 | | E(DIHE)=2915.599 E(IMPR)=290.378 E(VDW )=338.052 E(ELEC)=-19133.477 | | E(HARM)=0.000 E(CDIH)=22.699 E(NCS )=0.000 E(NOE )=71.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.811 E(kin)=55.665 temperature=3.134 | | Etotal =178.550 grad(E)=0.274 E(BOND)=54.647 E(ANGL)=64.672 | | E(DIHE)=14.397 E(IMPR)=13.845 E(VDW )=12.022 E(ELEC)=86.055 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=6.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2146.600 E(kin)=8392.360 temperature=472.476 | | Etotal =-10538.960 grad(E)=34.944 E(BOND)=2741.469 E(ANGL)=2337.766 | | E(DIHE)=2943.007 E(IMPR)=251.549 E(VDW )=408.726 E(ELEC)=-19325.516 | | E(HARM)=0.000 E(CDIH)=24.431 E(NCS )=0.000 E(NOE )=79.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.247 E(kin)=8436.098 temperature=474.938 | | Etotal =-10578.346 grad(E)=34.701 E(BOND)=2698.240 E(ANGL)=2326.920 | | E(DIHE)=2924.063 E(IMPR)=270.872 E(VDW )=389.105 E(ELEC)=-19276.522 | | E(HARM)=0.000 E(CDIH)=19.929 E(NCS )=0.000 E(NOE )=69.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.265 E(kin)=37.089 temperature=2.088 | | Etotal =38.275 grad(E)=0.253 E(BOND)=58.795 E(ANGL)=27.166 | | E(DIHE)=12.458 E(IMPR)=11.992 E(VDW )=32.215 E(ELEC)=73.327 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2012.357 E(kin)=8473.938 temperature=477.069 | | Etotal =-10486.294 grad(E)=34.813 E(BOND)=2706.929 E(ANGL)=2356.233 | | E(DIHE)=2919.831 E(IMPR)=280.625 E(VDW )=363.578 E(ELEC)=-19205.000 | | E(HARM)=0.000 E(CDIH)=21.314 E(NCS )=0.000 E(NOE )=70.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.879 E(kin)=60.571 temperature=3.410 | | Etotal =158.575 grad(E)=0.286 E(BOND)=57.421 E(ANGL)=57.615 | | E(DIHE)=14.112 E(IMPR)=16.213 E(VDW )=35.253 E(ELEC)=107.269 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=6.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2185.953 E(kin)=8485.837 temperature=477.739 | | Etotal =-10671.790 grad(E)=34.434 E(BOND)=2659.142 E(ANGL)=2307.861 | | E(DIHE)=2916.483 E(IMPR)=248.054 E(VDW )=392.323 E(ELEC)=-19287.229 | | E(HARM)=0.000 E(CDIH)=16.482 E(NCS )=0.000 E(NOE )=75.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2200.428 E(kin)=8442.767 temperature=475.314 | | Etotal =-10643.195 grad(E)=34.573 E(BOND)=2684.976 E(ANGL)=2306.962 | | E(DIHE)=2906.199 E(IMPR)=264.886 E(VDW )=415.585 E(ELEC)=-19314.478 | | E(HARM)=0.000 E(CDIH)=18.023 E(NCS )=0.000 E(NOE )=74.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.435 E(kin)=48.644 temperature=2.739 | | Etotal =50.662 grad(E)=0.299 E(BOND)=57.880 E(ANGL)=27.793 | | E(DIHE)=15.686 E(IMPR)=10.583 E(VDW )=11.791 E(ELEC)=35.930 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=12.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2075.047 E(kin)=8463.548 temperature=476.484 | | Etotal =-10538.595 grad(E)=34.733 E(BOND)=2699.611 E(ANGL)=2339.809 | | E(DIHE)=2915.287 E(IMPR)=275.379 E(VDW )=380.914 E(ELEC)=-19241.493 | | E(HARM)=0.000 E(CDIH)=20.217 E(NCS )=0.000 E(NOE )=71.681 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.380 E(kin)=58.742 temperature=3.307 | | Etotal =151.955 grad(E)=0.312 E(BOND)=58.497 E(ANGL)=54.863 | | E(DIHE)=16.003 E(IMPR)=16.359 E(VDW )=38.417 E(ELEC)=103.754 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=9.132 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2126.713 E(kin)=8434.077 temperature=474.825 | | Etotal =-10560.790 grad(E)=34.515 E(BOND)=2608.855 E(ANGL)=2392.103 | | E(DIHE)=2935.954 E(IMPR)=265.229 E(VDW )=332.249 E(ELEC)=-19197.119 | | E(HARM)=0.000 E(CDIH)=31.312 E(NCS )=0.000 E(NOE )=70.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.461 E(kin)=8428.164 temperature=474.492 | | Etotal =-10617.625 grad(E)=34.585 E(BOND)=2669.947 E(ANGL)=2332.501 | | E(DIHE)=2940.073 E(IMPR)=255.974 E(VDW )=352.671 E(ELEC)=-19259.584 | | E(HARM)=0.000 E(CDIH)=20.359 E(NCS )=0.000 E(NOE )=70.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.247 E(kin)=46.142 temperature=2.598 | | Etotal =69.074 grad(E)=0.171 E(BOND)=54.323 E(ANGL)=55.873 | | E(DIHE)=13.510 E(IMPR)=13.747 E(VDW )=30.299 E(ELEC)=52.097 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=13.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2103.651 E(kin)=8454.702 temperature=475.986 | | Etotal =-10558.352 grad(E)=34.696 E(BOND)=2692.195 E(ANGL)=2337.982 | | E(DIHE)=2921.483 E(IMPR)=270.528 E(VDW )=373.853 E(ELEC)=-19246.015 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=71.369 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.536 E(kin)=57.922 temperature=3.261 | | Etotal =140.291 grad(E)=0.290 E(BOND)=58.899 E(ANGL)=55.208 | | E(DIHE)=18.785 E(IMPR)=17.848 E(VDW )=38.549 E(ELEC)=93.880 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=10.327 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.03328 -0.01871 -0.01303 ang. mom. [amu A/ps] : 218477.50943 221526.08741-296745.81568 kin. ener. [Kcal/mol] : 0.57936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-2359.218 E(kin)=8079.085 temperature=454.839 | | Etotal =-10438.303 grad(E)=34.116 E(BOND)=2561.796 E(ANGL)=2455.558 | | E(DIHE)=2935.954 E(IMPR)=371.321 E(VDW )=332.249 E(ELEC)=-19197.119 | | E(HARM)=0.000 E(CDIH)=31.312 E(NCS )=0.000 E(NOE )=70.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2940.447 E(kin)=7962.519 temperature=448.277 | | Etotal =-10902.965 grad(E)=33.409 E(BOND)=2528.517 E(ANGL)=2247.085 | | E(DIHE)=2924.751 E(IMPR)=306.609 E(VDW )=348.919 E(ELEC)=-19341.956 | | E(HARM)=0.000 E(CDIH)=13.148 E(NCS )=0.000 E(NOE )=69.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2722.035 E(kin)=8061.618 temperature=453.856 | | Etotal =-10783.654 grad(E)=33.457 E(BOND)=2582.376 E(ANGL)=2260.060 | | E(DIHE)=2945.510 E(IMPR)=322.499 E(VDW )=335.509 E(ELEC)=-19326.466 | | E(HARM)=0.000 E(CDIH)=20.073 E(NCS )=0.000 E(NOE )=76.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.832 E(kin)=54.483 temperature=3.067 | | Etotal =145.605 grad(E)=0.243 E(BOND)=41.892 E(ANGL)=73.898 | | E(DIHE)=21.173 E(IMPR)=19.938 E(VDW )=30.131 E(ELEC)=63.753 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=4.078 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3002.613 E(kin)=7974.101 temperature=448.929 | | Etotal =-10976.715 grad(E)=33.202 E(BOND)=2508.714 E(ANGL)=2217.881 | | E(DIHE)=2915.016 E(IMPR)=307.254 E(VDW )=396.077 E(ELEC)=-19422.577 | | E(HARM)=0.000 E(CDIH)=19.653 E(NCS )=0.000 E(NOE )=81.266 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2980.187 E(kin)=8000.973 temperature=450.442 | | Etotal =-10981.161 grad(E)=33.168 E(BOND)=2557.760 E(ANGL)=2180.747 | | E(DIHE)=2913.694 E(IMPR)=296.598 E(VDW )=411.183 E(ELEC)=-19441.664 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=81.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.738 E(kin)=35.876 temperature=2.020 | | Etotal =34.638 grad(E)=0.168 E(BOND)=37.405 E(ANGL)=34.997 | | E(DIHE)=14.161 E(IMPR)=6.252 E(VDW )=20.600 E(ELEC)=38.251 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=8.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2851.111 E(kin)=8031.296 temperature=452.149 | | Etotal =-10882.407 grad(E)=33.312 E(BOND)=2570.068 E(ANGL)=2220.403 | | E(DIHE)=2929.602 E(IMPR)=309.549 E(VDW )=373.346 E(ELEC)=-19384.065 | | E(HARM)=0.000 E(CDIH)=19.683 E(NCS )=0.000 E(NOE )=79.007 | | 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 100 steps ----------------------- | E(kin)+E(total)=177.179 E(kin)=55.201 temperature=3.108 | | Etotal =144.750 grad(E)=0.254 E(BOND)=41.576 E(ANGL)=70.110 | | E(DIHE)=24.030 E(IMPR)=19.647 E(VDW )=45.802 E(ELEC)=77.984 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=7.104 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3189.710 E(kin)=8062.525 temperature=453.907 | | Etotal =-11252.235 grad(E)=32.905 E(BOND)=2479.217 E(ANGL)=2126.133 | | E(DIHE)=2895.135 E(IMPR)=303.126 E(VDW )=387.637 E(ELEC)=-19529.127 | | E(HARM)=0.000 E(CDIH)=19.930 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3063.312 E(kin)=8018.102 temperature=451.406 | | Etotal =-11081.414 grad(E)=33.104 E(BOND)=2555.986 E(ANGL)=2195.995 | | E(DIHE)=2895.249 E(IMPR)=298.945 E(VDW )=407.096 E(ELEC)=-19521.208 | | E(HARM)=0.000 E(CDIH)=18.184 E(NCS )=0.000 E(NOE )=68.339 | | 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)=71.164 E(kin)=51.159 temperature=2.880 | | Etotal =93.914 grad(E)=0.167 E(BOND)=50.240 E(ANGL)=45.459 | | E(DIHE)=14.168 E(IMPR)=8.266 E(VDW )=26.881 E(ELEC)=59.571 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=5.299 | | 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)=-2921.845 E(kin)=8026.898 temperature=451.901 | | Etotal =-10948.743 grad(E)=33.243 E(BOND)=2565.374 E(ANGL)=2212.267 | | E(DIHE)=2918.151 E(IMPR)=306.014 E(VDW )=384.596 E(ELEC)=-19429.779 | | E(HARM)=0.000 E(CDIH)=19.183 E(NCS )=0.000 E(NOE )=75.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.618 E(kin)=54.246 temperature=3.054 | | Etotal =160.341 grad(E)=0.249 E(BOND)=45.142 E(ANGL)=64.017 | | E(DIHE)=26.723 E(IMPR)=17.467 E(VDW )=43.503 E(ELEC)=97.040 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=8.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3223.346 E(kin)=7984.512 temperature=449.515 | | Etotal =-11207.858 grad(E)=33.069 E(BOND)=2492.712 E(ANGL)=2173.210 | | E(DIHE)=2912.631 E(IMPR)=319.671 E(VDW )=391.959 E(ELEC)=-19592.871 | | E(HARM)=0.000 E(CDIH)=19.865 E(NCS )=0.000 E(NOE )=74.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3206.901 E(kin)=7996.325 temperature=450.180 | | Etotal =-11203.226 grad(E)=32.908 E(BOND)=2532.782 E(ANGL)=2164.045 | | E(DIHE)=2895.552 E(IMPR)=300.315 E(VDW )=417.365 E(ELEC)=-19604.200 | | E(HARM)=0.000 E(CDIH)=19.295 E(NCS )=0.000 E(NOE )=71.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.069 E(kin)=41.492 temperature=2.336 | | Etotal =46.719 grad(E)=0.163 E(BOND)=39.350 E(ANGL)=24.862 | | E(DIHE)=6.250 E(IMPR)=10.402 E(VDW )=26.171 E(ELEC)=27.114 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=6.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2993.109 E(kin)=8019.255 temperature=451.471 | | Etotal =-11012.363 grad(E)=33.159 E(BOND)=2557.226 E(ANGL)=2200.212 | | E(DIHE)=2912.501 E(IMPR)=304.589 E(VDW )=392.788 E(ELEC)=-19473.384 | | E(HARM)=0.000 E(CDIH)=19.211 E(NCS )=0.000 E(NOE )=74.493 | | 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 200 steps ----------------------- | E(kin)+E(total)=199.715 E(kin)=53.034 temperature=2.986 | | Etotal =178.803 grad(E)=0.272 E(BOND)=45.985 E(ANGL)=60.533 | | E(DIHE)=25.321 E(IMPR)=16.186 E(VDW )=42.332 E(ELEC)=113.801 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=8.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.02695 0.03356 0.04570 ang. mom. [amu A/ps] :-137426.63091 24742.31222 -69833.29943 kin. ener. [Kcal/mol] : 1.40319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-3488.564 E(kin)=7580.385 temperature=426.763 | | Etotal =-11068.949 grad(E)=32.735 E(BOND)=2447.402 E(ANGL)=2229.560 | | E(DIHE)=2912.631 E(IMPR)=447.539 E(VDW )=391.959 E(ELEC)=-19592.871 | | E(HARM)=0.000 E(CDIH)=19.865 E(NCS )=0.000 E(NOE )=74.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3968.004 E(kin)=7565.631 temperature=425.933 | | Etotal =-11533.635 grad(E)=32.549 E(BOND)=2428.286 E(ANGL)=2032.162 | | E(DIHE)=2908.103 E(IMPR)=314.595 E(VDW )=412.830 E(ELEC)=-19722.613 | | E(HARM)=0.000 E(CDIH)=18.088 E(NCS )=0.000 E(NOE )=74.915 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3780.148 E(kin)=7608.251 temperature=428.332 | | Etotal =-11388.399 grad(E)=32.503 E(BOND)=2473.967 E(ANGL)=2112.999 | | E(DIHE)=2899.384 E(IMPR)=344.574 E(VDW )=356.243 E(ELEC)=-19667.777 | | E(HARM)=0.000 E(CDIH)=18.330 E(NCS )=0.000 E(NOE )=73.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.299 E(kin)=50.935 temperature=2.868 | | Etotal =133.044 grad(E)=0.225 E(BOND)=42.945 E(ANGL)=53.467 | | E(DIHE)=9.734 E(IMPR)=33.264 E(VDW )=29.246 E(ELEC)=59.472 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=6.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4031.566 E(kin)=7565.064 temperature=425.901 | | Etotal =-11596.629 grad(E)=32.326 E(BOND)=2389.708 E(ANGL)=2094.872 | | E(DIHE)=2925.455 E(IMPR)=303.748 E(VDW )=337.926 E(ELEC)=-19738.035 | | E(HARM)=0.000 E(CDIH)=20.964 E(NCS )=0.000 E(NOE )=68.732 | | 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)=-4053.840 E(kin)=7557.150 temperature=425.455 | | Etotal =-11610.990 grad(E)=32.217 E(BOND)=2443.000 E(ANGL)=2059.260 | | E(DIHE)=2914.936 E(IMPR)=312.239 E(VDW )=413.658 E(ELEC)=-19839.529 | | E(HARM)=0.000 E(CDIH)=16.712 E(NCS )=0.000 E(NOE )=68.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.810 E(kin)=49.757 temperature=2.801 | | Etotal =53.051 grad(E)=0.214 E(BOND)=41.067 E(ANGL)=36.186 | | E(DIHE)=17.576 E(IMPR)=10.117 E(VDW )=45.180 E(ELEC)=58.026 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=5.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3916.994 E(kin)=7582.701 temperature=426.894 | | Etotal =-11499.695 grad(E)=32.360 E(BOND)=2458.483 E(ANGL)=2086.130 | | E(DIHE)=2907.160 E(IMPR)=328.406 E(VDW )=384.951 E(ELEC)=-19753.653 | | E(HARM)=0.000 E(CDIH)=17.521 E(NCS )=0.000 E(NOE )=71.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.000 E(kin)=56.462 temperature=3.179 | | Etotal =150.480 grad(E)=0.262 E(BOND)=44.779 E(ANGL)=52.972 | | E(DIHE)=16.196 E(IMPR)=29.425 E(VDW )=47.670 E(ELEC)=104.051 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=6.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4136.656 E(kin)=7607.657 temperature=428.299 | | Etotal =-11744.313 grad(E)=31.867 E(BOND)=2400.332 E(ANGL)=2026.503 | | E(DIHE)=2886.776 E(IMPR)=302.376 E(VDW )=419.671 E(ELEC)=-19864.519 | | E(HARM)=0.000 E(CDIH)=15.764 E(NCS )=0.000 E(NOE )=68.783 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4152.077 E(kin)=7561.732 temperature=425.713 | | Etotal =-11713.809 grad(E)=32.178 E(BOND)=2437.762 E(ANGL)=2020.413 | | E(DIHE)=2905.339 E(IMPR)=308.160 E(VDW )=416.122 E(ELEC)=-19891.450 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=73.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.520 E(kin)=57.466 temperature=3.235 | | Etotal =53.580 grad(E)=0.264 E(BOND)=39.030 E(ANGL)=35.421 | | E(DIHE)=14.085 E(IMPR)=17.221 E(VDW )=33.830 E(ELEC)=40.690 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=4.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3995.355 E(kin)=7575.711 temperature=426.500 | | Etotal =-11571.066 grad(E)=32.300 E(BOND)=2451.576 E(ANGL)=2064.224 | | E(DIHE)=2906.553 E(IMPR)=321.657 E(VDW )=395.341 E(ELEC)=-19799.585 | | E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=72.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.407 E(kin)=57.652 temperature=3.246 | | Etotal =161.991 grad(E)=0.277 E(BOND)=44.045 E(ANGL)=56.997 | | E(DIHE)=15.548 E(IMPR)=27.698 E(VDW )=45.960 E(ELEC)=109.495 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=6.344 | | 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 705283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4186.093 E(kin)=7641.597 temperature=430.209 | | Etotal =-11827.690 grad(E)=31.711 E(BOND)=2383.132 E(ANGL)=2044.847 | | E(DIHE)=2909.140 E(IMPR)=324.947 E(VDW )=535.810 E(ELEC)=-20104.994 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=63.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4189.014 E(kin)=7556.510 temperature=425.419 | | Etotal =-11745.525 grad(E)=32.086 E(BOND)=2435.952 E(ANGL)=2048.124 | | E(DIHE)=2904.815 E(IMPR)=303.592 E(VDW )=476.762 E(ELEC)=-20002.166 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=70.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.075 E(kin)=50.261 temperature=2.830 | | Etotal =51.349 grad(E)=0.233 E(BOND)=43.995 E(ANGL)=37.350 | | E(DIHE)=7.116 E(IMPR)=15.418 E(VDW )=37.129 E(ELEC)=42.211 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=5.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4043.770 E(kin)=7570.911 temperature=426.230 | | Etotal =-11614.681 grad(E)=32.246 E(BOND)=2447.670 E(ANGL)=2060.199 | | E(DIHE)=2906.119 E(IMPR)=317.141 E(VDW )=415.696 E(ELEC)=-19850.230 | | E(HARM)=0.000 E(CDIH)=16.998 E(NCS )=0.000 E(NOE )=71.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.397 E(kin)=56.511 temperature=3.181 | | Etotal =161.390 grad(E)=0.282 E(BOND)=44.549 E(ANGL)=53.234 | | E(DIHE)=13.947 E(IMPR)=26.382 E(VDW )=56.320 E(ELEC)=130.890 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=6.235 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.01705 -0.02679 -0.02384 ang. mom. [amu A/ps] : 230550.81339 24014.68343 80757.52798 kin. ener. [Kcal/mol] : 0.56128 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-4647.663 E(kin)=7036.402 temperature=396.138 | | Etotal =-11684.064 grad(E)=31.458 E(BOND)=2340.574 E(ANGL)=2101.052 | | E(DIHE)=2909.140 E(IMPR)=454.926 E(VDW )=535.810 E(ELEC)=-20104.994 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=63.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5117.557 E(kin)=7095.678 temperature=399.475 | | Etotal =-12213.235 grad(E)=31.146 E(BOND)=2330.942 E(ANGL)=1939.333 | | E(DIHE)=2884.874 E(IMPR)=325.727 E(VDW )=475.650 E(ELEC)=-20247.303 | | E(HARM)=0.000 E(CDIH)=10.605 E(NCS )=0.000 E(NOE )=66.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4881.323 E(kin)=7164.310 temperature=403.339 | | Etotal =-12045.633 grad(E)=31.030 E(BOND)=2331.007 E(ANGL)=1970.087 | | E(DIHE)=2898.713 E(IMPR)=340.626 E(VDW )=468.927 E(ELEC)=-20139.901 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=69.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.225 E(kin)=55.561 temperature=3.128 | | Etotal =164.146 grad(E)=0.268 E(BOND)=52.111 E(ANGL)=38.029 | | E(DIHE)=16.643 E(IMPR)=33.835 E(VDW )=57.055 E(ELEC)=53.215 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=5.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5191.076 E(kin)=7088.657 temperature=399.080 | | Etotal =-12279.733 grad(E)=30.872 E(BOND)=2307.892 E(ANGL)=1951.548 | | E(DIHE)=2905.809 E(IMPR)=293.740 E(VDW )=543.953 E(ELEC)=-20373.308 | | E(HARM)=0.000 E(CDIH)=24.325 E(NCS )=0.000 E(NOE )=66.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5140.928 E(kin)=7114.607 temperature=400.541 | | Etotal =-12255.536 grad(E)=30.702 E(BOND)=2296.893 E(ANGL)=1914.685 | | E(DIHE)=2905.331 E(IMPR)=309.718 E(VDW )=527.290 E(ELEC)=-20293.857 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=68.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.969 E(kin)=44.082 temperature=2.482 | | Etotal =50.253 grad(E)=0.229 E(BOND)=35.982 E(ANGL)=24.521 | | E(DIHE)=11.018 E(IMPR)=13.927 E(VDW )=19.229 E(ELEC)=50.393 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=4.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5011.125 E(kin)=7139.459 temperature=401.940 | | Etotal =-12150.584 grad(E)=30.866 E(BOND)=2313.950 E(ANGL)=1942.386 | | E(DIHE)=2902.022 E(IMPR)=325.172 E(VDW )=498.108 E(ELEC)=-20216.879 | | E(HARM)=0.000 E(CDIH)=15.467 E(NCS )=0.000 E(NOE )=69.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.929 E(kin)=55.970 temperature=3.151 | | Etotal =160.466 grad(E)=0.298 E(BOND)=47.917 E(ANGL)=42.321 | | E(DIHE)=14.496 E(IMPR)=30.137 E(VDW )=51.614 E(ELEC)=92.797 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=4.949 | | 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 706819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5210.547 E(kin)=7068.103 temperature=397.923 | | Etotal =-12278.650 grad(E)=30.969 E(BOND)=2314.193 E(ANGL)=1943.091 | | E(DIHE)=2897.081 E(IMPR)=295.617 E(VDW )=537.079 E(ELEC)=-20353.604 | | E(HARM)=0.000 E(CDIH)=17.103 E(NCS )=0.000 E(NOE )=70.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5233.893 E(kin)=7106.238 temperature=400.070 | | Etotal =-12340.131 grad(E)=30.590 E(BOND)=2288.124 E(ANGL)=1915.579 | | E(DIHE)=2896.289 E(IMPR)=301.464 E(VDW )=601.601 E(ELEC)=-20428.178 | | E(HARM)=0.000 E(CDIH)=16.931 E(NCS )=0.000 E(NOE )=68.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.704 E(kin)=47.855 temperature=2.694 | | Etotal =49.214 grad(E)=0.206 E(BOND)=35.213 E(ANGL)=29.566 | | E(DIHE)=4.429 E(IMPR)=13.267 E(VDW )=39.418 E(ELEC)=52.449 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=4.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5085.381 E(kin)=7128.385 temperature=401.316 | | Etotal =-12213.766 grad(E)=30.774 E(BOND)=2305.341 E(ANGL)=1933.450 | | E(DIHE)=2900.111 E(IMPR)=317.269 E(VDW )=532.606 E(ELEC)=-20287.312 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=68.812 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.498 E(kin)=55.651 temperature=3.133 | | Etotal =161.114 grad(E)=0.300 E(BOND)=45.741 E(ANGL)=40.560 | | E(DIHE)=12.407 E(IMPR)=28.090 E(VDW )=68.368 E(ELEC)=128.761 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=4.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5268.488 E(kin)=7146.537 temperature=402.338 | | Etotal =-12415.026 grad(E)=30.398 E(BOND)=2280.484 E(ANGL)=1896.055 | | E(DIHE)=2884.740 E(IMPR)=312.020 E(VDW )=487.148 E(ELEC)=-20354.088 | | E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=65.971 | | 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)=-5227.894 E(kin)=7113.867 temperature=400.499 | | Etotal =-12341.761 grad(E)=30.597 E(BOND)=2296.790 E(ANGL)=1920.681 | | E(DIHE)=2896.724 E(IMPR)=319.450 E(VDW )=514.178 E(ELEC)=-20372.747 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=68.270 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.319 E(kin)=41.538 temperature=2.339 | | Etotal =46.463 grad(E)=0.291 E(BOND)=36.864 E(ANGL)=31.634 | | E(DIHE)=6.965 E(IMPR)=11.078 E(VDW )=19.488 E(ELEC)=27.123 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=6.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5121.009 E(kin)=7124.756 temperature=401.112 | | Etotal =-12245.765 grad(E)=30.730 E(BOND)=2303.203 E(ANGL)=1930.258 | | E(DIHE)=2899.264 E(IMPR)=317.814 E(VDW )=527.999 E(ELEC)=-20308.671 | | E(HARM)=0.000 E(CDIH)=15.690 E(NCS )=0.000 E(NOE )=68.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.994 E(kin)=52.855 temperature=2.976 | | Etotal =151.920 grad(E)=0.308 E(BOND)=43.848 E(ANGL)=38.918 | | E(DIHE)=11.390 E(IMPR)=24.967 E(VDW )=60.533 E(ELEC)=118.267 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=5.526 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.02225 0.00245 0.01083 ang. mom. [amu A/ps] : 300757.65422 101915.63097-512554.81790 kin. ener. [Kcal/mol] : 0.22008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-5559.355 E(kin)=6716.179 temperature=378.110 | | Etotal =-12275.534 grad(E)=30.258 E(BOND)=2242.736 E(ANGL)=1948.487 | | E(DIHE)=2884.740 E(IMPR)=436.828 E(VDW )=487.148 E(ELEC)=-20354.088 | | E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=65.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6011.473 E(kin)=6741.934 temperature=379.560 | | Etotal =-12753.407 grad(E)=29.709 E(BOND)=2237.522 E(ANGL)=1818.039 | | E(DIHE)=2896.794 E(IMPR)=291.145 E(VDW )=546.043 E(ELEC)=-20627.968 | | E(HARM)=0.000 E(CDIH)=16.385 E(NCS )=0.000 E(NOE )=68.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5792.895 E(kin)=6717.099 temperature=378.162 | | Etotal =-12509.993 grad(E)=30.087 E(BOND)=2246.602 E(ANGL)=1884.504 | | E(DIHE)=2903.085 E(IMPR)=341.454 E(VDW )=535.922 E(ELEC)=-20510.104 | | E(HARM)=0.000 E(CDIH)=15.911 E(NCS )=0.000 E(NOE )=72.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.402 E(kin)=33.020 temperature=1.859 | | Etotal =147.369 grad(E)=0.278 E(BOND)=36.091 E(ANGL)=44.645 | | E(DIHE)=12.411 E(IMPR)=33.283 E(VDW )=13.242 E(ELEC)=84.564 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=5.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6171.496 E(kin)=6647.678 temperature=374.253 | | Etotal =-12819.174 grad(E)=29.565 E(BOND)=2204.199 E(ANGL)=1856.051 | | E(DIHE)=2911.999 E(IMPR)=329.883 E(VDW )=664.178 E(ELEC)=-20878.979 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=79.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6121.800 E(kin)=6678.079 temperature=375.965 | | Etotal =-12799.879 grad(E)=29.693 E(BOND)=2204.589 E(ANGL)=1822.515 | | E(DIHE)=2898.551 E(IMPR)=315.015 E(VDW )=617.758 E(ELEC)=-20743.865 | | E(HARM)=0.000 E(CDIH)=13.501 E(NCS )=0.000 E(NOE )=72.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.569 E(kin)=38.728 temperature=2.180 | | Etotal =41.226 grad(E)=0.205 E(BOND)=35.303 E(ANGL)=24.253 | | E(DIHE)=7.662 E(IMPR)=13.082 E(VDW )=38.764 E(ELEC)=76.411 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=6.108 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5957.347 E(kin)=6697.589 temperature=377.063 | | Etotal =-12654.936 grad(E)=29.890 E(BOND)=2225.595 E(ANGL)=1853.510 | | E(DIHE)=2900.818 E(IMPR)=328.235 E(VDW )=576.840 E(ELEC)=-20626.985 | | E(HARM)=0.000 E(CDIH)=14.706 E(NCS )=0.000 E(NOE )=72.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.228 E(kin)=40.936 temperature=2.305 | | Etotal =180.879 grad(E)=0.314 E(BOND)=41.421 E(ANGL)=47.448 | | E(DIHE)=10.560 E(IMPR)=28.534 E(VDW )=50.133 E(ELEC)=141.971 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=5.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6289.308 E(kin)=6687.474 temperature=376.494 | | Etotal =-12976.782 grad(E)=29.619 E(BOND)=2219.328 E(ANGL)=1771.021 | | E(DIHE)=2909.941 E(IMPR)=307.772 E(VDW )=583.755 E(ELEC)=-20847.968 | | E(HARM)=0.000 E(CDIH)=16.107 E(NCS )=0.000 E(NOE )=63.262 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6245.978 E(kin)=6677.464 temperature=375.930 | | Etotal =-12923.442 grad(E)=29.581 E(BOND)=2202.948 E(ANGL)=1802.200 | | E(DIHE)=2903.134 E(IMPR)=320.106 E(VDW )=645.199 E(ELEC)=-20879.364 | | E(HARM)=0.000 E(CDIH)=12.192 E(NCS )=0.000 E(NOE )=70.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.701 E(kin)=33.232 temperature=1.871 | | Etotal =49.940 grad(E)=0.217 E(BOND)=32.131 E(ANGL)=34.509 | | E(DIHE)=10.759 E(IMPR)=11.401 E(VDW )=41.523 E(ELEC)=43.699 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=6.100 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6053.558 E(kin)=6690.881 temperature=376.686 | | Etotal =-12744.438 grad(E)=29.787 E(BOND)=2218.046 E(ANGL)=1836.406 | | E(DIHE)=2901.590 E(IMPR)=325.525 E(VDW )=599.626 E(ELEC)=-20711.111 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=71.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.847 E(kin)=39.690 temperature=2.234 | | Etotal =196.632 grad(E)=0.320 E(BOND)=40.024 E(ANGL)=49.829 | | E(DIHE)=10.683 E(IMPR)=24.511 E(VDW )=57.347 E(ELEC)=168.013 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=6.034 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6480.825 E(kin)=6620.708 temperature=372.735 | | Etotal =-13101.533 grad(E)=29.516 E(BOND)=2152.232 E(ANGL)=1814.779 | | E(DIHE)=2905.904 E(IMPR)=341.597 E(VDW )=668.709 E(ELEC)=-21058.241 | | E(HARM)=0.000 E(CDIH)=11.563 E(NCS )=0.000 E(NOE )=61.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6391.725 E(kin)=6683.270 temperature=376.257 | | Etotal =-13074.995 grad(E)=29.414 E(BOND)=2181.493 E(ANGL)=1769.521 | | E(DIHE)=2913.133 E(IMPR)=328.129 E(VDW )=590.175 E(ELEC)=-20943.535 | | E(HARM)=0.000 E(CDIH)=16.606 E(NCS )=0.000 E(NOE )=69.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.471 E(kin)=42.677 temperature=2.403 | | Etotal =56.745 grad(E)=0.299 E(BOND)=35.457 E(ANGL)=38.988 | | E(DIHE)=9.147 E(IMPR)=12.877 E(VDW )=48.967 E(ELEC)=87.651 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=4.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6138.100 E(kin)=6688.978 temperature=376.578 | | Etotal =-12827.078 grad(E)=29.694 E(BOND)=2208.908 E(ANGL)=1819.685 | | E(DIHE)=2904.476 E(IMPR)=326.176 E(VDW )=597.263 E(ELEC)=-20769.217 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=71.079 | | 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 200 steps ----------------------- | E(kin)+E(total)=235.741 E(kin)=40.591 temperature=2.285 | | Etotal =224.256 grad(E)=0.354 E(BOND)=42.027 E(ANGL)=55.507 | | E(DIHE)=11.467 E(IMPR)=22.211 E(VDW )=55.522 E(ELEC)=182.266 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=5.741 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.01406 0.04675 0.04483 ang. mom. [amu A/ps] : 102963.94842 129569.88891 274940.05301 kin. ener. [Kcal/mol] : 1.56425 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-6733.240 E(kin)=6212.472 temperature=349.752 | | Etotal =-12945.712 grad(E)=29.483 E(BOND)=2119.173 E(ANGL)=1867.020 | | E(DIHE)=2905.904 E(IMPR)=478.236 E(VDW )=668.709 E(ELEC)=-21058.241 | | E(HARM)=0.000 E(CDIH)=11.563 E(NCS )=0.000 E(NOE )=61.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7153.473 E(kin)=6227.581 temperature=350.603 | | Etotal =-13381.054 grad(E)=29.007 E(BOND)=2123.773 E(ANGL)=1735.839 | | E(DIHE)=2899.432 E(IMPR)=306.232 E(VDW )=585.252 E(ELEC)=-21113.228 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=65.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6988.314 E(kin)=6269.062 temperature=352.938 | | Etotal =-13257.377 grad(E)=29.213 E(BOND)=2134.428 E(ANGL)=1744.607 | | E(DIHE)=2897.686 E(IMPR)=347.381 E(VDW )=603.272 E(ELEC)=-21068.559 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=68.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.731 E(kin)=42.515 temperature=2.394 | | Etotal =131.375 grad(E)=0.218 E(BOND)=33.812 E(ANGL)=39.330 | | E(DIHE)=7.089 E(IMPR)=40.098 E(VDW )=38.298 E(ELEC)=26.261 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7361.113 E(kin)=6261.381 temperature=352.506 | | Etotal =-13622.494 grad(E)=28.586 E(BOND)=2105.773 E(ANGL)=1670.617 | | E(DIHE)=2902.994 E(IMPR)=285.018 E(VDW )=665.093 E(ELEC)=-21329.541 | | E(HARM)=0.000 E(CDIH)=10.973 E(NCS )=0.000 E(NOE )=66.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7237.116 E(kin)=6242.630 temperature=351.450 | | Etotal =-13479.746 grad(E)=28.900 E(BOND)=2102.440 E(ANGL)=1695.991 | | E(DIHE)=2903.870 E(IMPR)=303.912 E(VDW )=669.696 E(ELEC)=-21239.553 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=70.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.965 E(kin)=30.382 temperature=1.710 | | Etotal =72.960 grad(E)=0.136 E(BOND)=34.102 E(ANGL)=18.590 | | E(DIHE)=8.520 E(IMPR)=12.546 E(VDW )=35.485 E(ELEC)=73.831 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=7.808 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7112.715 E(kin)=6255.846 temperature=352.194 | | Etotal =-13368.561 grad(E)=29.057 E(BOND)=2118.434 E(ANGL)=1720.299 | | E(DIHE)=2900.778 E(IMPR)=325.646 E(VDW )=636.484 E(ELEC)=-21154.056 | | E(HARM)=0.000 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=69.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.832 E(kin)=39.243 temperature=2.209 | | Etotal =153.796 grad(E)=0.240 E(BOND)=37.536 E(ANGL)=39.206 | | E(DIHE)=8.426 E(IMPR)=36.811 E(VDW )=49.659 E(ELEC)=101.882 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=7.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7480.552 E(kin)=6156.291 temperature=346.589 | | Etotal =-13636.843 grad(E)=28.519 E(BOND)=2095.671 E(ANGL)=1669.049 | | E(DIHE)=2911.572 E(IMPR)=287.505 E(VDW )=919.054 E(ELEC)=-21598.070 | | E(HARM)=0.000 E(CDIH)=13.390 E(NCS )=0.000 E(NOE )=64.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7431.164 E(kin)=6229.365 temperature=350.703 | | Etotal =-13660.530 grad(E)=28.628 E(BOND)=2091.750 E(ANGL)=1692.500 | | E(DIHE)=2899.572 E(IMPR)=294.740 E(VDW )=814.506 E(ELEC)=-21530.507 | | E(HARM)=0.000 E(CDIH)=11.277 E(NCS )=0.000 E(NOE )=65.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.313 E(kin)=29.621 temperature=1.668 | | Etotal =38.031 grad(E)=0.135 E(BOND)=36.302 E(ANGL)=23.376 | | E(DIHE)=6.975 E(IMPR)=16.180 E(VDW )=57.507 E(ELEC)=75.718 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7218.865 E(kin)=6247.019 temperature=351.697 | | Etotal =-13465.884 grad(E)=28.914 E(BOND)=2109.539 E(ANGL)=1711.033 | | E(DIHE)=2900.376 E(IMPR)=315.344 E(VDW )=695.825 E(ELEC)=-21279.540 | | E(HARM)=0.000 E(CDIH)=13.167 E(NCS )=0.000 E(NOE )=68.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.619 E(kin)=38.405 temperature=2.162 | | Etotal =187.602 grad(E)=0.292 E(BOND)=39.202 E(ANGL)=37.130 | | E(DIHE)=7.992 E(IMPR)=34.683 E(VDW )=98.939 E(ELEC)=200.807 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=6.825 | | 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 722157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7488.865 E(kin)=6225.211 temperature=350.469 | | Etotal =-13714.075 grad(E)=28.563 E(BOND)=2135.872 E(ANGL)=1655.586 | | E(DIHE)=2915.553 E(IMPR)=321.296 E(VDW )=800.556 E(ELEC)=-21620.679 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=68.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7435.365 E(kin)=6219.628 temperature=350.155 | | Etotal =-13654.994 grad(E)=28.590 E(BOND)=2092.237 E(ANGL)=1682.928 | | E(DIHE)=2904.595 E(IMPR)=293.371 E(VDW )=842.142 E(ELEC)=-21547.034 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=64.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.318 E(kin)=32.490 temperature=1.829 | | Etotal =40.324 grad(E)=0.108 E(BOND)=31.996 E(ANGL)=23.537 | | E(DIHE)=9.200 E(IMPR)=9.575 E(VDW )=59.320 E(ELEC)=43.125 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=4.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7272.990 E(kin)=6240.172 temperature=351.311 | | Etotal =-13513.161 grad(E)=28.833 E(BOND)=2105.214 E(ANGL)=1704.007 | | E(DIHE)=2901.431 E(IMPR)=309.851 E(VDW )=732.404 E(ELEC)=-21346.413 | | E(HARM)=0.000 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=67.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.080 E(kin)=38.869 temperature=2.188 | | Etotal =183.051 grad(E)=0.294 E(BOND)=38.271 E(ANGL)=36.339 | | E(DIHE)=8.509 E(IMPR)=31.869 E(VDW )=110.615 E(ELEC)=210.056 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=6.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.01851 -0.01901 -0.00175 ang. mom. [amu A/ps] : 173037.27186 208545.71254-124901.31562 kin. ener. [Kcal/mol] : 0.25172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-7798.192 E(kin)=5775.726 temperature=325.164 | | Etotal =-13573.918 grad(E)=28.599 E(BOND)=2101.213 E(ANGL)=1701.885 | | E(DIHE)=2915.553 E(IMPR)=449.814 E(VDW )=800.556 E(ELEC)=-21620.679 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=68.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8369.004 E(kin)=5718.144 temperature=321.922 | | Etotal =-14087.148 grad(E)=27.808 E(BOND)=2058.167 E(ANGL)=1633.025 | | E(DIHE)=2872.319 E(IMPR)=306.673 E(VDW )=748.296 E(ELEC)=-21777.642 | | E(HARM)=0.000 E(CDIH)=12.168 E(NCS )=0.000 E(NOE )=59.845 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8137.692 E(kin)=5840.736 temperature=328.824 | | Etotal =-13978.429 grad(E)=28.123 E(BOND)=2045.162 E(ANGL)=1609.535 | | E(DIHE)=2895.189 E(IMPR)=328.070 E(VDW )=795.022 E(ELEC)=-21730.635 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=66.913 | | 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)=199.452 E(kin)=54.759 temperature=3.083 | | Etotal =179.614 grad(E)=0.277 E(BOND)=40.887 E(ANGL)=43.213 | | E(DIHE)=13.306 E(IMPR)=28.964 E(VDW )=33.679 E(ELEC)=68.293 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8431.082 E(kin)=5794.383 temperature=326.214 | | Etotal =-14225.465 grad(E)=27.631 E(BOND)=2042.507 E(ANGL)=1580.586 | | E(DIHE)=2883.625 E(IMPR)=304.961 E(VDW )=809.408 E(ELEC)=-21919.296 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=63.178 | | 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)=-8366.564 E(kin)=5782.697 temperature=325.556 | | Etotal =-14149.262 grad(E)=27.856 E(BOND)=2014.435 E(ANGL)=1603.573 | | E(DIHE)=2871.517 E(IMPR)=296.752 E(VDW )=762.999 E(ELEC)=-21772.160 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=62.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.046 E(kin)=28.557 temperature=1.608 | | Etotal =44.390 grad(E)=0.191 E(BOND)=32.976 E(ANGL)=22.939 | | E(DIHE)=6.569 E(IMPR)=9.817 E(VDW )=20.657 E(ELEC)=57.734 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8252.128 E(kin)=5811.717 temperature=327.190 | | Etotal =-14063.845 grad(E)=27.989 E(BOND)=2029.799 E(ANGL)=1606.554 | | E(DIHE)=2883.353 E(IMPR)=312.411 E(VDW )=779.010 E(ELEC)=-21751.398 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=64.812 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.625 E(kin)=52.433 temperature=2.952 | | Etotal =156.243 grad(E)=0.273 E(BOND)=40.195 E(ANGL)=34.722 | | E(DIHE)=15.818 E(IMPR)=26.699 E(VDW )=32.200 E(ELEC)=66.555 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=6.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8631.933 E(kin)=5723.428 temperature=322.220 | | Etotal =-14355.360 grad(E)=27.594 E(BOND)=2025.090 E(ANGL)=1541.136 | | E(DIHE)=2889.630 E(IMPR)=309.398 E(VDW )=849.320 E(ELEC)=-22039.854 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=61.721 | | 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)=-8543.176 E(kin)=5795.755 temperature=326.291 | | Etotal =-14338.931 grad(E)=27.664 E(BOND)=2002.376 E(ANGL)=1564.288 | | E(DIHE)=2889.720 E(IMPR)=292.512 E(VDW )=821.056 E(ELEC)=-21985.186 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=64.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.453 E(kin)=27.567 temperature=1.552 | | Etotal =61.076 grad(E)=0.174 E(BOND)=31.093 E(ANGL)=25.153 | | E(DIHE)=6.912 E(IMPR)=16.476 E(VDW )=22.381 E(ELEC)=52.067 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=3.845 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8349.144 E(kin)=5806.396 temperature=326.891 | | Etotal =-14155.541 grad(E)=27.881 E(BOND)=2020.658 E(ANGL)=1592.465 | | E(DIHE)=2885.475 E(IMPR)=305.778 E(VDW )=793.025 E(ELEC)=-21829.327 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=64.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.915 E(kin)=46.290 temperature=2.606 | | Etotal =185.294 grad(E)=0.288 E(BOND)=39.578 E(ANGL)=37.572 | | E(DIHE)=13.847 E(IMPR)=25.568 E(VDW )=35.370 E(ELEC)=126.502 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=5.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8609.250 E(kin)=5763.563 temperature=324.479 | | Etotal =-14372.813 grad(E)=27.832 E(BOND)=2067.658 E(ANGL)=1499.707 | | E(DIHE)=2888.960 E(IMPR)=296.668 E(VDW )=849.066 E(ELEC)=-22050.931 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=63.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8582.284 E(kin)=5772.090 temperature=324.959 | | Etotal =-14354.374 grad(E)=27.646 E(BOND)=2000.212 E(ANGL)=1564.783 | | E(DIHE)=2893.019 E(IMPR)=288.025 E(VDW )=895.955 E(ELEC)=-22070.121 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=62.382 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.223 E(kin)=31.336 temperature=1.764 | | Etotal =34.784 grad(E)=0.163 E(BOND)=38.922 E(ANGL)=16.745 | | E(DIHE)=7.851 E(IMPR)=9.167 E(VDW )=24.164 E(ELEC)=34.646 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=5.349 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8407.429 E(kin)=5797.819 temperature=326.408 | | Etotal =-14205.249 grad(E)=27.822 E(BOND)=2015.546 E(ANGL)=1585.545 | | E(DIHE)=2887.361 E(IMPR)=301.340 E(VDW )=818.758 E(ELEC)=-21889.526 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=64.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.194 E(kin)=45.532 temperature=2.563 | | Etotal =182.937 grad(E)=0.282 E(BOND)=40.397 E(ANGL)=35.672 | | E(DIHE)=13.034 E(IMPR)=23.883 E(VDW )=55.414 E(ELEC)=152.229 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=5.564 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.00649 -0.02628 0.00090 ang. mom. [amu A/ps] : 195510.49963 76838.19222-275969.96521 kin. ener. [Kcal/mol] : 0.26118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-8942.633 E(kin)=5300.821 temperature=298.428 | | Etotal =-14243.454 grad(E)=27.950 E(BOND)=2035.320 E(ANGL)=1544.734 | | E(DIHE)=2888.960 E(IMPR)=413.337 E(VDW )=849.066 E(ELEC)=-22050.931 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=63.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9299.566 E(kin)=5373.107 temperature=302.497 | | Etotal =-14672.673 grad(E)=27.076 E(BOND)=1912.679 E(ANGL)=1484.270 | | E(DIHE)=2902.750 E(IMPR)=296.514 E(VDW )=746.030 E(ELEC)=-22084.541 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=63.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9174.923 E(kin)=5373.259 temperature=302.506 | | Etotal =-14548.183 grad(E)=27.264 E(BOND)=1930.004 E(ANGL)=1512.158 | | E(DIHE)=2898.877 E(IMPR)=296.921 E(VDW )=802.183 E(ELEC)=-22065.652 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=67.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.925 E(kin)=45.015 temperature=2.534 | | Etotal =85.299 grad(E)=0.249 E(BOND)=41.876 E(ANGL)=30.607 | | E(DIHE)=8.489 E(IMPR)=25.339 E(VDW )=40.136 E(ELEC)=37.301 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=5.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9595.064 E(kin)=5373.244 temperature=302.505 | | Etotal =-14968.309 grad(E)=26.522 E(BOND)=1872.967 E(ANGL)=1481.448 | | E(DIHE)=2885.810 E(IMPR)=288.551 E(VDW )=837.721 E(ELEC)=-22405.876 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=61.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9457.747 E(kin)=5364.967 temperature=302.039 | | Etotal =-14822.714 grad(E)=26.904 E(BOND)=1907.536 E(ANGL)=1468.990 | | E(DIHE)=2892.128 E(IMPR)=286.905 E(VDW )=810.481 E(ELEC)=-22264.077 | | E(HARM)=0.000 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=65.034 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.261 E(kin)=36.651 temperature=2.063 | | Etotal =79.298 grad(E)=0.228 E(BOND)=38.505 E(ANGL)=31.619 | | E(DIHE)=14.349 E(IMPR)=16.469 E(VDW )=32.749 E(ELEC)=104.647 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=3.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9316.335 E(kin)=5369.113 temperature=302.272 | | Etotal =-14685.448 grad(E)=27.084 E(BOND)=1918.770 E(ANGL)=1490.574 | | E(DIHE)=2895.502 E(IMPR)=291.913 E(VDW )=806.332 E(ELEC)=-22164.865 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=66.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.935 E(kin)=41.255 temperature=2.323 | | Etotal =160.075 grad(E)=0.299 E(BOND)=41.765 E(ANGL)=37.870 | | E(DIHE)=12.263 E(IMPR)=21.948 E(VDW )=36.864 E(ELEC)=126.547 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9644.378 E(kin)=5377.367 temperature=302.737 | | Etotal =-15021.746 grad(E)=26.497 E(BOND)=1902.446 E(ANGL)=1439.220 | | E(DIHE)=2877.119 E(IMPR)=281.826 E(VDW )=1035.733 E(ELEC)=-22631.064 | | E(HARM)=0.000 E(CDIH)=9.801 E(NCS )=0.000 E(NOE )=63.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9624.230 E(kin)=5334.784 temperature=300.340 | | Etotal =-14959.015 grad(E)=26.716 E(BOND)=1892.313 E(ANGL)=1450.803 | | E(DIHE)=2871.945 E(IMPR)=284.748 E(VDW )=897.765 E(ELEC)=-22435.460 | | E(HARM)=0.000 E(CDIH)=12.812 E(NCS )=0.000 E(NOE )=66.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.563 E(kin)=26.768 temperature=1.507 | | Etotal =29.442 grad(E)=0.227 E(BOND)=41.370 E(ANGL)=27.708 | | E(DIHE)=7.984 E(IMPR)=6.530 E(VDW )=80.512 E(ELEC)=103.726 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9418.967 E(kin)=5357.670 temperature=301.628 | | Etotal =-14776.637 grad(E)=26.961 E(BOND)=1909.951 E(ANGL)=1477.317 | | E(DIHE)=2887.650 E(IMPR)=289.524 E(VDW )=836.810 E(ELEC)=-22255.063 | | E(HARM)=0.000 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=66.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.781 E(kin)=40.440 temperature=2.277 | | Etotal =184.397 grad(E)=0.327 E(BOND)=43.462 E(ANGL)=39.541 | | E(DIHE)=15.647 E(IMPR)=18.622 E(VDW )=70.175 E(ELEC)=174.740 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=4.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9777.746 E(kin)=5345.493 temperature=300.943 | | Etotal =-15123.239 grad(E)=26.353 E(BOND)=1813.772 E(ANGL)=1477.746 | | E(DIHE)=2887.431 E(IMPR)=260.150 E(VDW )=1002.886 E(ELEC)=-22651.761 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=73.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9719.297 E(kin)=5344.659 temperature=300.896 | | Etotal =-15063.956 grad(E)=26.577 E(BOND)=1880.518 E(ANGL)=1431.843 | | E(DIHE)=2891.726 E(IMPR)=277.508 E(VDW )=994.567 E(ELEC)=-22619.257 | | E(HARM)=0.000 E(CDIH)=11.539 E(NCS )=0.000 E(NOE )=67.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.433 E(kin)=27.576 temperature=1.552 | | Etotal =41.565 grad(E)=0.188 E(BOND)=39.074 E(ANGL)=31.146 | | E(DIHE)=8.407 E(IMPR)=9.878 E(VDW )=20.775 E(ELEC)=41.358 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=7.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9494.050 E(kin)=5354.417 temperature=301.445 | | Etotal =-14848.467 grad(E)=26.865 E(BOND)=1902.593 E(ANGL)=1465.949 | | E(DIHE)=2888.669 E(IMPR)=286.520 E(VDW )=876.249 E(ELEC)=-22346.112 | | E(HARM)=0.000 E(CDIH)=11.128 E(NCS )=0.000 E(NOE )=66.538 | | 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 200 steps ----------------------- | E(kin)+E(total)=217.206 E(kin)=38.058 temperature=2.143 | | Etotal =203.500 grad(E)=0.342 E(BOND)=44.281 E(ANGL)=42.460 | | E(DIHE)=14.297 E(IMPR)=17.651 E(VDW )=92.020 E(ELEC)=219.540 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=5.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.01043 0.03378 -0.00361 ang. mom. [amu A/ps] : -58237.00078 206027.11517 -89767.15527 kin. ener. [Kcal/mol] : 0.44971 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-10285.261 E(kin)=4736.258 temperature=266.644 | | Etotal =-15021.519 grad(E)=26.563 E(BOND)=1784.886 E(ANGL)=1521.472 | | E(DIHE)=2887.431 E(IMPR)=347.029 E(VDW )=1002.886 E(ELEC)=-22651.761 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=73.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10570.314 E(kin)=4934.184 temperature=277.786 | | Etotal =-15504.498 grad(E)=25.777 E(BOND)=1820.531 E(ANGL)=1358.486 | | E(DIHE)=2874.608 E(IMPR)=273.060 E(VDW )=938.032 E(ELEC)=-22836.760 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=59.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10408.501 E(kin)=4923.624 temperature=277.192 | | Etotal =-15332.125 grad(E)=26.138 E(BOND)=1817.213 E(ANGL)=1392.473 | | E(DIHE)=2888.197 E(IMPR)=269.147 E(VDW )=959.535 E(ELEC)=-22736.991 | | E(HARM)=0.000 E(CDIH)=10.058 E(NCS )=0.000 E(NOE )=68.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.892 E(kin)=38.856 temperature=2.188 | | Etotal =107.786 grad(E)=0.230 E(BOND)=30.301 E(ANGL)=41.732 | | E(DIHE)=9.021 E(IMPR)=14.839 E(VDW )=15.973 E(ELEC)=41.208 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=6.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10631.230 E(kin)=4938.129 temperature=278.009 | | Etotal =-15569.359 grad(E)=25.684 E(BOND)=1818.370 E(ANGL)=1401.547 | | E(DIHE)=2872.536 E(IMPR)=277.123 E(VDW )=972.775 E(ELEC)=-22996.471 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=72.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10636.573 E(kin)=4891.634 temperature=275.391 | | Etotal =-15528.208 grad(E)=25.832 E(BOND)=1798.579 E(ANGL)=1369.654 | | E(DIHE)=2881.979 E(IMPR)=270.385 E(VDW )=960.081 E(ELEC)=-22884.455 | | E(HARM)=0.000 E(CDIH)=12.676 E(NCS )=0.000 E(NOE )=62.894 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.744 E(kin)=32.263 temperature=1.816 | | Etotal =29.353 grad(E)=0.207 E(BOND)=27.951 E(ANGL)=26.928 | | E(DIHE)=8.428 E(IMPR)=10.718 E(VDW )=17.186 E(ELEC)=33.053 | | E(HARM)=0.000 E(CDIH)=3.523 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 100 steps ----------------------------- | E(kin)+E(total)=-10522.537 E(kin)=4907.629 temperature=276.291 | | Etotal =-15430.167 grad(E)=25.985 E(BOND)=1807.896 E(ANGL)=1381.063 | | E(DIHE)=2885.088 E(IMPR)=269.766 E(VDW )=959.808 E(ELEC)=-22810.723 | | E(HARM)=0.000 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=65.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.423 E(kin)=39.130 temperature=2.203 | | Etotal =125.904 grad(E)=0.267 E(BOND)=30.603 E(ANGL)=36.926 | | E(DIHE)=9.267 E(IMPR)=12.958 E(VDW )=16.593 E(ELEC)=82.654 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=5.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10763.902 E(kin)=4878.521 temperature=274.653 | | Etotal =-15642.423 grad(E)=25.604 E(BOND)=1785.286 E(ANGL)=1369.082 | | E(DIHE)=2879.650 E(IMPR)=278.936 E(VDW )=971.855 E(ELEC)=-22996.596 | | E(HARM)=0.000 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=57.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10751.739 E(kin)=4899.871 temperature=275.855 | | Etotal =-15651.610 grad(E)=25.651 E(BOND)=1781.188 E(ANGL)=1362.257 | | E(DIHE)=2877.700 E(IMPR)=276.781 E(VDW )=995.991 E(ELEC)=-23019.928 | | E(HARM)=0.000 E(CDIH)=11.379 E(NCS )=0.000 E(NOE )=63.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.780 E(kin)=36.112 temperature=2.033 | | Etotal =37.868 grad(E)=0.176 E(BOND)=33.163 E(ANGL)=26.992 | | E(DIHE)=6.316 E(IMPR)=10.537 E(VDW )=21.677 E(ELEC)=38.587 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=4.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10598.938 E(kin)=4905.043 temperature=276.146 | | Etotal =-15503.981 grad(E)=25.873 E(BOND)=1798.993 E(ANGL)=1374.795 | | E(DIHE)=2882.625 E(IMPR)=272.104 E(VDW )=971.869 E(ELEC)=-22880.458 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=64.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.266 E(kin)=38.325 temperature=2.158 | | Etotal =148.132 grad(E)=0.287 E(BOND)=33.904 E(ANGL)=35.078 | | E(DIHE)=9.093 E(IMPR)=12.645 E(VDW )=25.122 E(ELEC)=121.560 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=5.750 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10944.046 E(kin)=4875.696 temperature=274.494 | | Etotal =-15819.743 grad(E)=25.496 E(BOND)=1749.023 E(ANGL)=1354.970 | | E(DIHE)=2877.499 E(IMPR)=270.758 E(VDW )=1014.043 E(ELEC)=-23167.485 | | E(HARM)=0.000 E(CDIH)=10.802 E(NCS )=0.000 E(NOE )=70.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10861.523 E(kin)=4906.760 temperature=276.243 | | Etotal =-15768.283 grad(E)=25.528 E(BOND)=1778.887 E(ANGL)=1345.829 | | E(DIHE)=2879.070 E(IMPR)=266.816 E(VDW )=999.983 E(ELEC)=-23111.471 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=63.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.654 E(kin)=24.542 temperature=1.382 | | Etotal =61.643 grad(E)=0.166 E(BOND)=24.957 E(ANGL)=16.678 | | E(DIHE)=5.248 E(IMPR)=11.327 E(VDW )=25.154 E(ELEC)=66.673 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10664.584 E(kin)=4905.472 temperature=276.170 | | Etotal =-15570.056 grad(E)=25.787 E(BOND)=1793.967 E(ANGL)=1367.553 | | E(DIHE)=2881.736 E(IMPR)=270.782 E(VDW )=978.898 E(ELEC)=-22938.211 | | E(HARM)=0.000 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=64.416 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.511 E(kin)=35.394 temperature=1.993 | | Etotal =174.657 grad(E)=0.302 E(BOND)=33.070 E(ANGL)=33.907 | | E(DIHE)=8.442 E(IMPR)=12.539 E(VDW )=27.923 E(ELEC)=148.997 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=5.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.00696 0.00805 0.03578 ang. mom. [amu A/ps] : 17305.81596 181243.35268 313246.74676 kin. ener. [Kcal/mol] : 0.49620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-11213.880 E(kin)=4503.174 temperature=253.521 | | Etotal =-15717.054 grad(E)=25.835 E(BOND)=1722.956 E(ANGL)=1394.738 | | E(DIHE)=2877.499 E(IMPR)=359.746 E(VDW )=1014.043 E(ELEC)=-23167.485 | | E(HARM)=0.000 E(CDIH)=10.802 E(NCS )=0.000 E(NOE )=70.648 | | 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 746315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11748.094 E(kin)=4459.925 temperature=251.086 | | Etotal =-16208.019 grad(E)=25.020 E(BOND)=1764.877 E(ANGL)=1222.706 | | E(DIHE)=2871.993 E(IMPR)=273.267 E(VDW )=998.733 E(ELEC)=-23418.621 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=70.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11542.297 E(kin)=4505.621 temperature=253.659 | | Etotal =-16047.918 grad(E)=25.125 E(BOND)=1744.721 E(ANGL)=1261.979 | | E(DIHE)=2876.311 E(IMPR)=264.270 E(VDW )=978.246 E(ELEC)=-23250.058 | | E(HARM)=0.000 E(CDIH)=9.667 E(NCS )=0.000 E(NOE )=66.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.830 E(kin)=33.945 temperature=1.911 | | Etotal =134.478 grad(E)=0.287 E(BOND)=32.382 E(ANGL)=39.396 | | E(DIHE)=3.980 E(IMPR)=20.820 E(VDW )=36.473 E(ELEC)=57.447 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=6.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11821.832 E(kin)=4442.672 temperature=250.115 | | Etotal =-16264.504 grad(E)=24.398 E(BOND)=1729.211 E(ANGL)=1225.896 | | E(DIHE)=2871.224 E(IMPR)=261.203 E(VDW )=1136.660 E(ELEC)=-23562.983 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=63.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11807.161 E(kin)=4447.932 temperature=250.411 | | Etotal =-16255.093 grad(E)=24.773 E(BOND)=1724.945 E(ANGL)=1237.750 | | E(DIHE)=2867.784 E(IMPR)=252.682 E(VDW )=1062.830 E(ELEC)=-23482.262 | | E(HARM)=0.000 E(CDIH)=9.672 E(NCS )=0.000 E(NOE )=71.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.758 E(kin)=33.925 temperature=1.910 | | Etotal =41.338 grad(E)=0.319 E(BOND)=24.887 E(ANGL)=24.095 | | E(DIHE)=5.190 E(IMPR)=9.712 E(VDW )=33.227 E(ELEC)=53.281 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=5.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11674.729 E(kin)=4476.776 temperature=252.035 | | Etotal =-16151.505 grad(E)=24.949 E(BOND)=1734.833 E(ANGL)=1249.864 | | E(DIHE)=2872.048 E(IMPR)=258.476 E(VDW )=1020.538 E(ELEC)=-23366.160 | | E(HARM)=0.000 E(CDIH)=9.670 E(NCS )=0.000 E(NOE )=69.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.459 E(kin)=44.537 temperature=2.507 | | Etotal =143.621 grad(E)=0.351 E(BOND)=30.525 E(ANGL)=34.829 | | E(DIHE)=6.290 E(IMPR)=17.247 E(VDW )=54.825 E(ELEC)=128.644 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11929.745 E(kin)=4455.332 temperature=250.828 | | Etotal =-16385.077 grad(E)=24.440 E(BOND)=1753.851 E(ANGL)=1189.383 | | E(DIHE)=2896.065 E(IMPR)=240.748 E(VDW )=1165.893 E(ELEC)=-23705.848 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=67.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11856.180 E(kin)=4454.511 temperature=250.782 | | Etotal =-16310.691 grad(E)=24.736 E(BOND)=1723.809 E(ANGL)=1239.808 | | E(DIHE)=2872.157 E(IMPR)=249.734 E(VDW )=1166.952 E(ELEC)=-23636.237 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=62.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.460 E(kin)=35.480 temperature=1.997 | | Etotal =56.402 grad(E)=0.227 E(BOND)=33.654 E(ANGL)=25.144 | | E(DIHE)=7.248 E(IMPR)=11.052 E(VDW )=25.183 E(ELEC)=50.525 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=2.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11735.212 E(kin)=4469.355 temperature=251.617 | | Etotal =-16204.567 grad(E)=24.878 E(BOND)=1731.159 E(ANGL)=1246.512 | | E(DIHE)=2872.084 E(IMPR)=255.562 E(VDW )=1069.343 E(ELEC)=-23456.186 | | E(HARM)=0.000 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=67.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.870 E(kin)=43.037 temperature=2.423 | | Etotal =142.979 grad(E)=0.331 E(BOND)=32.027 E(ANGL)=32.279 | | E(DIHE)=6.625 E(IMPR)=16.000 E(VDW )=83.541 E(ELEC)=167.609 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11940.101 E(kin)=4478.261 temperature=252.119 | | Etotal =-16418.362 grad(E)=24.500 E(BOND)=1725.316 E(ANGL)=1210.493 | | E(DIHE)=2892.770 E(IMPR)=251.516 E(VDW )=1146.777 E(ELEC)=-23709.929 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=56.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11913.252 E(kin)=4442.948 temperature=250.131 | | Etotal =-16356.200 grad(E)=24.676 E(BOND)=1720.052 E(ANGL)=1224.034 | | E(DIHE)=2887.882 E(IMPR)=243.495 E(VDW )=1168.652 E(ELEC)=-23674.696 | | E(HARM)=0.000 E(CDIH)=10.547 E(NCS )=0.000 E(NOE )=63.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.340 E(kin)=26.448 temperature=1.489 | | Etotal =29.913 grad(E)=0.177 E(BOND)=25.468 E(ANGL)=18.276 | | E(DIHE)=7.356 E(IMPR)=13.343 E(VDW )=20.201 E(ELEC)=29.547 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=4.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11779.722 E(kin)=4462.753 temperature=251.246 | | Etotal =-16242.475 grad(E)=24.828 E(BOND)=1728.382 E(ANGL)=1240.893 | | E(DIHE)=2876.034 E(IMPR)=252.545 E(VDW )=1094.170 E(ELEC)=-23510.813 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=66.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.691 E(kin)=41.167 temperature=2.318 | | Etotal =140.950 grad(E)=0.312 E(BOND)=30.896 E(ANGL)=30.979 | | E(DIHE)=9.656 E(IMPR)=16.243 E(VDW )=84.767 E(ELEC)=173.898 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=5.880 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.00203 0.00987 -0.01059 ang. mom. [amu A/ps] : 90936.67448 74406.58580 80066.67234 kin. ener. [Kcal/mol] : 0.07609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-12328.775 E(kin)=3997.915 temperature=225.076 | | Etotal =-16326.690 grad(E)=25.049 E(BOND)=1700.264 E(ANGL)=1248.405 | | E(DIHE)=2892.770 E(IMPR)=330.328 E(VDW )=1146.777 E(ELEC)=-23709.929 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=56.557 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12841.222 E(kin)=4028.917 temperature=226.821 | | Etotal =-16870.139 grad(E)=23.760 E(BOND)=1615.701 E(ANGL)=1114.568 | | E(DIHE)=2864.935 E(IMPR)=256.734 E(VDW )=1141.926 E(ELEC)=-23938.595 | | E(HARM)=0.000 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=66.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12644.210 E(kin)=4059.127 temperature=228.522 | | Etotal =-16703.337 grad(E)=24.116 E(BOND)=1630.493 E(ANGL)=1170.859 | | E(DIHE)=2880.050 E(IMPR)=252.249 E(VDW )=1133.603 E(ELEC)=-23846.959 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=66.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.460 E(kin)=38.148 temperature=2.148 | | Etotal =141.282 grad(E)=0.282 E(BOND)=35.334 E(ANGL)=36.991 | | E(DIHE)=11.037 E(IMPR)=17.297 E(VDW )=16.851 E(ELEC)=63.356 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12920.627 E(kin)=4028.807 temperature=226.815 | | Etotal =-16949.434 grad(E)=23.456 E(BOND)=1639.014 E(ANGL)=1117.121 | | E(DIHE)=2868.605 E(IMPR)=239.662 E(VDW )=1208.761 E(ELEC)=-24092.076 | | E(HARM)=0.000 E(CDIH)=8.778 E(NCS )=0.000 E(NOE )=60.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12891.820 E(kin)=4005.807 temperature=225.520 | | Etotal =-16897.626 grad(E)=23.768 E(BOND)=1605.394 E(ANGL)=1126.303 | | E(DIHE)=2864.846 E(IMPR)=242.373 E(VDW )=1232.044 E(ELEC)=-24044.114 | | E(HARM)=0.000 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=66.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.419 E(kin)=25.529 temperature=1.437 | | Etotal =28.920 grad(E)=0.144 E(BOND)=36.887 E(ANGL)=17.941 | | E(DIHE)=4.850 E(IMPR)=6.379 E(VDW )=37.518 E(ELEC)=59.573 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=3.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12768.015 E(kin)=4032.467 temperature=227.021 | | Etotal =-16800.482 grad(E)=23.942 E(BOND)=1617.944 E(ANGL)=1148.581 | | E(DIHE)=2872.448 E(IMPR)=247.311 E(VDW )=1182.823 E(ELEC)=-23945.536 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=66.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.049 E(kin)=42.003 temperature=2.365 | | Etotal =140.839 grad(E)=0.284 E(BOND)=38.237 E(ANGL)=36.625 | | E(DIHE)=11.422 E(IMPR)=13.940 E(VDW )=57.170 E(ELEC)=116.185 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12940.214 E(kin)=4013.847 temperature=225.973 | | Etotal =-16954.061 grad(E)=23.643 E(BOND)=1630.653 E(ANGL)=1113.274 | | E(DIHE)=2864.669 E(IMPR)=228.791 E(VDW )=1156.621 E(ELEC)=-24024.492 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=65.991 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12933.197 E(kin)=3999.434 temperature=225.162 | | Etotal =-16932.632 grad(E)=23.681 E(BOND)=1600.319 E(ANGL)=1105.257 | | E(DIHE)=2867.790 E(IMPR)=247.016 E(VDW )=1178.459 E(ELEC)=-24009.989 | | E(HARM)=0.000 E(CDIH)=11.545 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.170 E(kin)=20.776 temperature=1.170 | | Etotal =20.569 grad(E)=0.155 E(BOND)=35.085 E(ANGL)=15.692 | | E(DIHE)=7.165 E(IMPR)=11.103 E(VDW )=34.781 E(ELEC)=39.496 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12823.076 E(kin)=4021.456 temperature=226.401 | | Etotal =-16844.532 grad(E)=23.855 E(BOND)=1612.069 E(ANGL)=1134.140 | | E(DIHE)=2870.895 E(IMPR)=247.213 E(VDW )=1181.369 E(ELEC)=-23967.021 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=66.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.243 E(kin)=39.529 temperature=2.225 | | Etotal =131.322 grad(E)=0.277 E(BOND)=38.132 E(ANGL)=37.329 | | E(DIHE)=10.436 E(IMPR)=13.064 E(VDW )=50.857 E(ELEC)=102.188 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=4.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12961.606 E(kin)=3989.056 temperature=224.577 | | Etotal =-16950.662 grad(E)=23.390 E(BOND)=1622.609 E(ANGL)=1141.575 | | E(DIHE)=2871.915 E(IMPR)=252.000 E(VDW )=1150.622 E(ELEC)=-24071.083 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=71.491 | | 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)=-12953.676 E(kin)=3997.876 temperature=225.074 | | Etotal =-16951.552 grad(E)=23.599 E(BOND)=1598.853 E(ANGL)=1125.161 | | E(DIHE)=2867.933 E(IMPR)=246.604 E(VDW )=1153.358 E(ELEC)=-24023.400 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=70.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.917 E(kin)=18.040 temperature=1.016 | | Etotal =19.254 grad(E)=0.141 E(BOND)=28.739 E(ANGL)=19.185 | | E(DIHE)=5.094 E(IMPR)=9.029 E(VDW )=9.924 E(ELEC)=34.650 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=4.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12855.726 E(kin)=4015.561 temperature=226.069 | | Etotal =-16871.287 grad(E)=23.791 E(BOND)=1608.765 E(ANGL)=1131.895 | | E(DIHE)=2870.155 E(IMPR)=247.061 E(VDW )=1174.366 E(ELEC)=-23981.116 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=67.593 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.136 E(kin)=36.844 temperature=2.074 | | Etotal =123.184 grad(E)=0.274 E(BOND)=36.466 E(ANGL)=33.944 | | E(DIHE)=9.477 E(IMPR)=12.184 E(VDW )=45.952 E(ELEC)=93.424 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=4.984 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.00824 -0.01071 -0.01451 ang. mom. [amu A/ps] : 212955.62647 -3298.98731-191887.34303 kin. ener. [Kcal/mol] : 0.13996 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-13424.886 E(kin)=3493.599 temperature=196.684 | | Etotal =-16918.485 grad(E)=23.503 E(BOND)=1598.366 E(ANGL)=1178.555 | | E(DIHE)=2871.915 E(IMPR)=271.439 E(VDW )=1150.622 E(ELEC)=-24071.083 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=71.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13846.236 E(kin)=3558.894 temperature=200.360 | | Etotal =-17405.130 grad(E)=22.460 E(BOND)=1536.087 E(ANGL)=1030.260 | | E(DIHE)=2866.755 E(IMPR)=219.474 E(VDW )=1236.836 E(ELEC)=-24365.331 | | E(HARM)=0.000 E(CDIH)=12.113 E(NCS )=0.000 E(NOE )=58.675 | | 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)=-13663.702 E(kin)=3604.800 temperature=202.944 | | Etotal =-17268.502 grad(E)=22.709 E(BOND)=1519.649 E(ANGL)=1064.219 | | E(DIHE)=2876.215 E(IMPR)=225.561 E(VDW )=1161.883 E(ELEC)=-24193.437 | | E(HARM)=0.000 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=67.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.208 E(kin)=37.269 temperature=2.098 | | Etotal =132.896 grad(E)=0.290 E(BOND)=37.986 E(ANGL)=38.881 | | E(DIHE)=4.890 E(IMPR)=12.407 E(VDW )=35.178 E(ELEC)=95.969 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13988.416 E(kin)=3556.924 temperature=200.249 | | Etotal =-17545.340 grad(E)=22.090 E(BOND)=1518.058 E(ANGL)=989.068 | | E(DIHE)=2856.525 E(IMPR)=220.433 E(VDW )=1333.762 E(ELEC)=-24541.729 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=70.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13919.852 E(kin)=3569.695 temperature=200.968 | | Etotal =-17489.546 grad(E)=22.325 E(BOND)=1501.900 E(ANGL)=1013.155 | | E(DIHE)=2861.197 E(IMPR)=219.779 E(VDW )=1261.298 E(ELEC)=-24424.379 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=66.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.357 E(kin)=28.849 temperature=1.624 | | Etotal =40.843 grad(E)=0.229 E(BOND)=31.517 E(ANGL)=19.489 | | E(DIHE)=6.406 E(IMPR)=8.677 E(VDW )=31.497 E(ELEC)=53.359 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13791.777 E(kin)=3587.247 temperature=201.956 | | Etotal =-17379.024 grad(E)=22.517 E(BOND)=1510.775 E(ANGL)=1038.687 | | E(DIHE)=2868.706 E(IMPR)=222.670 E(VDW )=1211.590 E(ELEC)=-24308.908 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=66.932 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.966 E(kin)=37.666 temperature=2.121 | | Etotal =147.918 grad(E)=0.324 E(BOND)=36.012 E(ANGL)=39.971 | | E(DIHE)=9.426 E(IMPR)=11.089 E(VDW )=59.880 E(ELEC)=139.148 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=5.549 | | 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 759317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14038.657 E(kin)=3617.149 temperature=203.640 | | Etotal =-17655.805 grad(E)=21.794 E(BOND)=1503.902 E(ANGL)=970.162 | | E(DIHE)=2870.907 E(IMPR)=201.192 E(VDW )=1315.195 E(ELEC)=-24589.319 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=62.954 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14028.127 E(kin)=3559.845 temperature=200.413 | | Etotal =-17587.972 grad(E)=22.147 E(BOND)=1494.554 E(ANGL)=1012.622 | | E(DIHE)=2859.725 E(IMPR)=211.266 E(VDW )=1326.673 E(ELEC)=-24564.922 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=63.764 | | 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)=22.116 E(kin)=28.240 temperature=1.590 | | Etotal =32.599 grad(E)=0.253 E(BOND)=32.114 E(ANGL)=17.875 | | E(DIHE)=5.947 E(IMPR)=7.828 E(VDW )=11.940 E(ELEC)=32.239 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13870.560 E(kin)=3578.113 temperature=201.442 | | Etotal =-17448.673 grad(E)=22.393 E(BOND)=1505.368 E(ANGL)=1029.999 | | E(DIHE)=2865.712 E(IMPR)=218.869 E(VDW )=1249.951 E(ELEC)=-24394.246 | | E(HARM)=0.000 E(CDIH)=9.798 E(NCS )=0.000 E(NOE )=65.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.269 E(kin)=37.128 temperature=2.090 | | Etotal =156.980 grad(E)=0.349 E(BOND)=35.593 E(ANGL)=36.367 | | E(DIHE)=9.431 E(IMPR)=11.459 E(VDW )=73.356 E(ELEC)=166.792 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14069.687 E(kin)=3538.645 temperature=199.220 | | Etotal =-17608.332 grad(E)=22.036 E(BOND)=1499.126 E(ANGL)=1028.860 | | E(DIHE)=2881.803 E(IMPR)=221.953 E(VDW )=1327.028 E(ELEC)=-24627.791 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=52.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14062.592 E(kin)=3554.980 temperature=200.140 | | Etotal =-17617.572 grad(E)=22.078 E(BOND)=1491.808 E(ANGL)=1004.634 | | E(DIHE)=2874.490 E(IMPR)=209.712 E(VDW )=1374.330 E(ELEC)=-24644.434 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=62.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.595 E(kin)=24.654 temperature=1.388 | | Etotal =25.754 grad(E)=0.185 E(BOND)=25.230 E(ANGL)=19.147 | | E(DIHE)=5.569 E(IMPR)=7.466 E(VDW )=39.718 E(ELEC)=52.627 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=4.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13918.568 E(kin)=3572.330 temperature=201.116 | | Etotal =-17490.898 grad(E)=22.315 E(BOND)=1501.978 E(ANGL)=1023.658 | | E(DIHE)=2867.907 E(IMPR)=216.580 E(VDW )=1281.046 E(ELEC)=-24456.793 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=65.091 | | 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 200 steps ----------------------- | E(kin)+E(total)=173.205 E(kin)=35.863 temperature=2.019 | | Etotal =154.909 grad(E)=0.344 E(BOND)=33.819 E(ANGL)=34.702 | | E(DIHE)=9.429 E(IMPR)=11.320 E(VDW )=85.620 E(ELEC)=182.465 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.00237 -0.01684 0.01407 ang. mom. [amu A/ps] : 16028.53830 148291.69478-201753.72535 kin. ener. [Kcal/mol] : 0.17347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-14494.574 E(kin)=3088.939 temperature=173.902 | | Etotal =-17583.513 grad(E)=22.118 E(BOND)=1478.925 E(ANGL)=1062.545 | | E(DIHE)=2881.803 E(IMPR)=233.288 E(VDW )=1327.028 E(ELEC)=-24627.791 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=52.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14943.163 E(kin)=3162.495 temperature=178.043 | | Etotal =-18105.658 grad(E)=20.967 E(BOND)=1460.015 E(ANGL)=883.620 | | E(DIHE)=2860.436 E(IMPR)=209.379 E(VDW )=1362.036 E(ELEC)=-24958.973 | | E(HARM)=0.000 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=68.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14756.694 E(kin)=3164.795 temperature=178.173 | | Etotal =-17921.489 grad(E)=21.419 E(BOND)=1436.119 E(ANGL)=948.822 | | E(DIHE)=2866.030 E(IMPR)=212.107 E(VDW )=1383.618 E(ELEC)=-24838.231 | | E(HARM)=0.000 E(CDIH)=9.842 E(NCS )=0.000 E(NOE )=60.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.923 E(kin)=24.272 temperature=1.366 | | Etotal =118.549 grad(E)=0.246 E(BOND)=29.270 E(ANGL)=31.058 | | E(DIHE)=6.177 E(IMPR)=8.442 E(VDW )=33.364 E(ELEC)=101.842 | | E(HARM)=0.000 E(CDIH)=1.919 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 | ------------------------------------------------------------------------------- NBONDS: found 763968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15060.059 E(kin)=3104.624 temperature=174.785 | | Etotal =-18164.684 grad(E)=20.983 E(BOND)=1449.018 E(ANGL)=879.668 | | E(DIHE)=2870.921 E(IMPR)=200.045 E(VDW )=1444.792 E(ELEC)=-25073.354 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=57.717 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15020.225 E(kin)=3121.321 temperature=175.725 | | Etotal =-18141.547 grad(E)=20.974 E(BOND)=1411.869 E(ANGL)=912.419 | | E(DIHE)=2869.210 E(IMPR)=202.389 E(VDW )=1397.984 E(ELEC)=-25004.434 | | E(HARM)=0.000 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=61.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.477 E(kin)=15.991 temperature=0.900 | | Etotal =27.477 grad(E)=0.130 E(BOND)=26.401 E(ANGL)=18.003 | | E(DIHE)=4.653 E(IMPR)=8.263 E(VDW )=32.694 E(ELEC)=51.502 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14888.460 E(kin)=3143.058 temperature=176.949 | | Etotal =-18031.518 grad(E)=21.197 E(BOND)=1423.994 E(ANGL)=930.621 | | E(DIHE)=2867.620 E(IMPR)=207.248 E(VDW )=1390.801 E(ELEC)=-24921.332 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=60.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.100 E(kin)=29.915 temperature=1.684 | | Etotal =139.681 grad(E)=0.297 E(BOND)=30.395 E(ANGL)=31.235 | | E(DIHE)=5.695 E(IMPR)=9.664 E(VDW )=33.803 E(ELEC)=115.836 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=6.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15138.965 E(kin)=3121.651 temperature=175.744 | | Etotal =-18260.617 grad(E)=20.519 E(BOND)=1403.212 E(ANGL)=870.200 | | E(DIHE)=2863.296 E(IMPR)=190.613 E(VDW )=1424.992 E(ELEC)=-25083.425 | | E(HARM)=0.000 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=60.574 | | 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)=-15105.389 E(kin)=3118.102 temperature=175.544 | | Etotal =-18223.491 grad(E)=20.800 E(BOND)=1403.128 E(ANGL)=897.885 | | E(DIHE)=2861.396 E(IMPR)=198.880 E(VDW )=1398.717 E(ELEC)=-25057.925 | | E(HARM)=0.000 E(CDIH)=9.772 E(NCS )=0.000 E(NOE )=64.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.246 E(kin)=14.537 temperature=0.818 | | Etotal =23.945 grad(E)=0.129 E(BOND)=29.090 E(ANGL)=12.555 | | E(DIHE)=3.663 E(IMPR)=7.577 E(VDW )=23.277 E(ELEC)=32.444 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14960.770 E(kin)=3134.739 temperature=176.481 | | Etotal =-18095.509 grad(E)=21.064 E(BOND)=1417.039 E(ANGL)=919.709 | | E(DIHE)=2865.546 E(IMPR)=204.459 E(VDW )=1393.439 E(ELEC)=-24966.863 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=61.960 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.086 E(kin)=28.381 temperature=1.598 | | Etotal =146.247 grad(E)=0.315 E(BOND)=31.540 E(ANGL)=30.678 | | E(DIHE)=5.891 E(IMPR)=9.846 E(VDW )=30.924 E(ELEC)=115.941 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=5.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15100.185 E(kin)=3097.842 temperature=174.403 | | Etotal =-18198.028 grad(E)=21.070 E(BOND)=1432.958 E(ANGL)=883.771 | | E(DIHE)=2871.196 E(IMPR)=216.044 E(VDW )=1411.314 E(ELEC)=-25086.678 | | E(HARM)=0.000 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=64.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15118.620 E(kin)=3103.636 temperature=174.730 | | Etotal =-18222.256 grad(E)=20.815 E(BOND)=1399.036 E(ANGL)=897.755 | | E(DIHE)=2866.643 E(IMPR)=198.637 E(VDW )=1401.095 E(ELEC)=-25063.910 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=69.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.695 E(kin)=16.427 temperature=0.925 | | Etotal =17.414 grad(E)=0.128 E(BOND)=30.967 E(ANGL)=17.577 | | E(DIHE)=4.261 E(IMPR)=6.649 E(VDW )=17.331 E(ELEC)=35.128 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15000.232 E(kin)=3126.963 temperature=176.043 | | Etotal =-18127.196 grad(E)=21.002 E(BOND)=1412.538 E(ANGL)=914.220 | | E(DIHE)=2865.820 E(IMPR)=203.003 E(VDW )=1395.353 E(ELEC)=-24991.125 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=63.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.672 E(kin)=29.205 temperature=1.644 | | Etotal =138.308 grad(E)=0.300 E(BOND)=32.351 E(ANGL)=29.554 | | E(DIHE)=5.549 E(IMPR)=9.493 E(VDW )=28.342 E(ELEC)=110.255 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=6.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.00608 -0.00354 -0.02885 ang. mom. [amu A/ps] : -74421.71478 -75042.09929 -96230.11263 kin. ener. [Kcal/mol] : 0.31393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-15470.065 E(kin)=2699.324 temperature=151.968 | | Etotal =-18169.388 grad(E)=21.210 E(BOND)=1422.230 E(ANGL)=913.161 | | E(DIHE)=2871.196 E(IMPR)=226.021 E(VDW )=1411.314 E(ELEC)=-25086.678 | | E(HARM)=0.000 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=64.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15973.289 E(kin)=2696.203 temperature=151.792 | | Etotal =-18669.492 grad(E)=19.597 E(BOND)=1362.430 E(ANGL)=809.292 | | E(DIHE)=2857.864 E(IMPR)=179.997 E(VDW )=1488.915 E(ELEC)=-25434.148 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=56.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15800.292 E(kin)=2725.173 temperature=153.423 | | Etotal =-18525.465 grad(E)=19.971 E(BOND)=1339.077 E(ANGL)=839.670 | | E(DIHE)=2861.856 E(IMPR)=181.836 E(VDW )=1391.917 E(ELEC)=-25216.558 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=68.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.731 E(kin)=38.612 temperature=2.174 | | Etotal =117.283 grad(E)=0.306 E(BOND)=31.458 E(ANGL)=23.657 | | E(DIHE)=6.865 E(IMPR)=10.451 E(VDW )=54.204 E(ELEC)=113.136 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=5.443 | | 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 767249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16126.062 E(kin)=2686.628 temperature=151.253 | | Etotal =-18812.689 grad(E)=19.350 E(BOND)=1345.099 E(ANGL)=782.794 | | E(DIHE)=2859.435 E(IMPR)=168.212 E(VDW )=1564.376 E(ELEC)=-25600.993 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=62.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16057.664 E(kin)=2682.922 temperature=151.044 | | Etotal =-18740.586 grad(E)=19.481 E(BOND)=1317.831 E(ANGL)=800.806 | | E(DIHE)=2862.164 E(IMPR)=177.482 E(VDW )=1521.971 E(ELEC)=-25490.808 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=60.256 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.297 E(kin)=14.327 temperature=0.807 | | Etotal =43.338 grad(E)=0.146 E(BOND)=24.840 E(ANGL)=18.021 | | E(DIHE)=5.522 E(IMPR)=8.742 E(VDW )=18.139 E(ELEC)=45.579 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=3.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15928.978 E(kin)=2704.047 temperature=152.233 | | Etotal =-18633.026 grad(E)=19.726 E(BOND)=1328.454 E(ANGL)=820.238 | | E(DIHE)=2862.010 E(IMPR)=179.659 E(VDW )=1456.944 E(ELEC)=-25353.683 | | E(HARM)=0.000 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=64.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.990 E(kin)=35.977 temperature=2.025 | | Etotal =139.234 grad(E)=0.343 E(BOND)=30.268 E(ANGL)=28.633 | | E(DIHE)=6.232 E(IMPR)=9.877 E(VDW )=76.565 E(ELEC)=161.994 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16118.929 E(kin)=2691.256 temperature=151.513 | | Etotal =-18810.185 grad(E)=19.351 E(BOND)=1332.600 E(ANGL)=794.855 | | E(DIHE)=2860.075 E(IMPR)=169.379 E(VDW )=1515.518 E(ELEC)=-25557.621 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=68.428 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16127.055 E(kin)=2663.736 temperature=149.964 | | Etotal =-18790.790 grad(E)=19.332 E(BOND)=1312.153 E(ANGL)=806.427 | | E(DIHE)=2863.399 E(IMPR)=172.363 E(VDW )=1548.155 E(ELEC)=-25560.309 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=60.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.505 E(kin)=17.250 temperature=0.971 | | Etotal =23.160 grad(E)=0.130 E(BOND)=23.080 E(ANGL)=15.511 | | E(DIHE)=3.869 E(IMPR)=5.501 E(VDW )=19.598 E(ELEC)=26.019 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=4.718 | | 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)=-15995.004 E(kin)=2690.610 temperature=151.477 | | Etotal =-18685.614 grad(E)=19.594 E(BOND)=1323.021 E(ANGL)=815.634 | | E(DIHE)=2862.473 E(IMPR)=177.227 E(VDW )=1487.348 E(ELEC)=-25422.558 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=62.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.911 E(kin)=36.376 temperature=2.048 | | Etotal =136.506 grad(E)=0.344 E(BOND)=29.110 E(ANGL)=25.868 | | E(DIHE)=5.595 E(IMPR)=9.325 E(VDW )=76.713 E(ELEC)=164.948 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=5.901 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16146.572 E(kin)=2683.124 temperature=151.056 | | Etotal =-18829.696 grad(E)=19.046 E(BOND)=1303.126 E(ANGL)=794.723 | | E(DIHE)=2861.304 E(IMPR)=177.702 E(VDW )=1523.228 E(ELEC)=-25556.153 | | E(HARM)=0.000 E(CDIH)=11.704 E(NCS )=0.000 E(NOE )=54.670 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16141.631 E(kin)=2667.070 temperature=150.152 | | Etotal =-18808.700 grad(E)=19.317 E(BOND)=1305.632 E(ANGL)=805.394 | | E(DIHE)=2859.881 E(IMPR)=179.928 E(VDW )=1519.783 E(ELEC)=-25545.716 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=57.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.226 E(kin)=17.597 temperature=0.991 | | Etotal =18.046 grad(E)=0.188 E(BOND)=24.782 E(ANGL)=15.460 | | E(DIHE)=3.014 E(IMPR)=5.888 E(VDW )=7.350 E(ELEC)=21.997 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=5.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16031.660 E(kin)=2684.725 temperature=151.146 | | Etotal =-18716.385 grad(E)=19.525 E(BOND)=1318.673 E(ANGL)=813.074 | | E(DIHE)=2861.825 E(IMPR)=177.902 E(VDW )=1495.457 E(ELEC)=-25453.348 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=61.596 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.932 E(kin)=34.260 temperature=1.929 | | Etotal =129.990 grad(E)=0.335 E(BOND)=29.082 E(ANGL)=24.109 | | E(DIHE)=5.197 E(IMPR)=8.675 E(VDW )=68.003 E(ELEC)=152.875 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=6.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.00870 -0.00519 -0.01722 ang. mom. [amu A/ps] : -3872.94417-148333.04505 120799.67847 kin. ener. [Kcal/mol] : 0.14212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-16613.200 E(kin)=2182.633 temperature=122.879 | | Etotal =-18795.833 grad(E)=19.233 E(BOND)=1303.126 E(ANGL)=822.618 | | E(DIHE)=2861.304 E(IMPR)=183.669 E(VDW )=1523.228 E(ELEC)=-25556.153 | | E(HARM)=0.000 E(CDIH)=11.704 E(NCS )=0.000 E(NOE )=54.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17038.315 E(kin)=2229.028 temperature=125.491 | | Etotal =-19267.343 grad(E)=17.702 E(BOND)=1238.994 E(ANGL)=687.895 | | E(DIHE)=2865.674 E(IMPR)=156.450 E(VDW )=1563.363 E(ELEC)=-25842.712 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=57.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16868.950 E(kin)=2272.492 temperature=127.938 | | Etotal =-19141.443 grad(E)=18.095 E(BOND)=1236.535 E(ANGL)=713.679 | | E(DIHE)=2867.296 E(IMPR)=162.350 E(VDW )=1504.793 E(ELEC)=-25690.985 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=57.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.738 E(kin)=32.270 temperature=1.817 | | Etotal =125.075 grad(E)=0.347 E(BOND)=27.547 E(ANGL)=31.757 | | E(DIHE)=2.977 E(IMPR)=6.864 E(VDW )=37.847 E(ELEC)=108.655 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17107.998 E(kin)=2233.369 temperature=125.735 | | Etotal =-19341.367 grad(E)=17.572 E(BOND)=1242.195 E(ANGL)=667.400 | | E(DIHE)=2853.912 E(IMPR)=156.701 E(VDW )=1658.328 E(ELEC)=-25989.236 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=63.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17077.036 E(kin)=2228.938 temperature=125.486 | | Etotal =-19305.973 grad(E)=17.704 E(BOND)=1219.804 E(ANGL)=695.987 | | E(DIHE)=2866.008 E(IMPR)=154.731 E(VDW )=1613.675 E(ELEC)=-25921.471 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=59.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.165 E(kin)=11.831 temperature=0.666 | | Etotal =22.588 grad(E)=0.133 E(BOND)=23.823 E(ANGL)=15.084 | | E(DIHE)=5.144 E(IMPR)=7.423 E(VDW )=26.598 E(ELEC)=41.830 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=2.732 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16972.993 E(kin)=2250.715 temperature=126.712 | | Etotal =-19223.708 grad(E)=17.900 E(BOND)=1228.170 E(ANGL)=704.833 | | E(DIHE)=2866.652 E(IMPR)=158.540 E(VDW )=1559.234 E(ELEC)=-25806.228 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=58.632 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.236 E(kin)=32.633 temperature=1.837 | | Etotal =121.838 grad(E)=0.328 E(BOND)=27.077 E(ANGL)=26.387 | | E(DIHE)=4.251 E(IMPR)=8.100 E(VDW )=63.512 E(ELEC)=141.629 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=3.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17139.117 E(kin)=2215.895 temperature=124.751 | | Etotal =-19355.012 grad(E)=17.539 E(BOND)=1256.040 E(ANGL)=695.017 | | E(DIHE)=2858.578 E(IMPR)=155.789 E(VDW )=1624.989 E(ELEC)=-26013.247 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=61.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17133.478 E(kin)=2223.752 temperature=125.194 | | Etotal =-19357.230 grad(E)=17.600 E(BOND)=1214.086 E(ANGL)=686.431 | | E(DIHE)=2856.387 E(IMPR)=152.715 E(VDW )=1665.569 E(ELEC)=-26001.495 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=61.676 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.781 E(kin)=11.136 temperature=0.627 | | Etotal =12.347 grad(E)=0.115 E(BOND)=25.282 E(ANGL)=13.296 | | E(DIHE)=2.547 E(IMPR)=5.817 E(VDW )=17.810 E(ELEC)=32.144 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=3.028 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17026.488 E(kin)=2241.727 temperature=126.206 | | Etotal =-19268.215 grad(E)=17.800 E(BOND)=1223.475 E(ANGL)=698.699 | | E(DIHE)=2863.231 E(IMPR)=156.598 E(VDW )=1594.679 E(ELEC)=-25871.317 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=59.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.800 E(kin)=30.213 temperature=1.701 | | Etotal =117.936 grad(E)=0.310 E(BOND)=27.311 E(ANGL)=24.462 | | E(DIHE)=6.134 E(IMPR)=7.910 E(VDW )=72.853 E(ELEC)=148.964 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=3.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17097.626 E(kin)=2217.086 temperature=124.818 | | Etotal =-19314.712 grad(E)=17.937 E(BOND)=1252.592 E(ANGL)=705.641 | | E(DIHE)=2869.449 E(IMPR)=154.455 E(VDW )=1638.261 E(ELEC)=-26005.911 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=62.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17106.964 E(kin)=2216.009 temperature=124.758 | | Etotal =-19322.973 grad(E)=17.639 E(BOND)=1217.525 E(ANGL)=688.784 | | E(DIHE)=2862.399 E(IMPR)=154.841 E(VDW )=1621.046 E(ELEC)=-25936.926 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=62.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.353 E(kin)=14.606 temperature=0.822 | | Etotal =17.635 grad(E)=0.177 E(BOND)=26.776 E(ANGL)=12.957 | | E(DIHE)=3.089 E(IMPR)=6.691 E(VDW )=9.126 E(ELEC)=32.573 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=2.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17046.607 E(kin)=2235.298 temperature=125.844 | | Etotal =-19281.905 grad(E)=17.759 E(BOND)=1221.988 E(ANGL)=696.220 | | E(DIHE)=2863.023 E(IMPR)=156.159 E(VDW )=1601.271 E(ELEC)=-25887.719 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=60.353 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.050 E(kin)=29.359 temperature=1.653 | | Etotal =105.222 grad(E)=0.291 E(BOND)=27.300 E(ANGL)=22.565 | | E(DIHE)=5.544 E(IMPR)=7.661 E(VDW )=64.280 E(ELEC)=133.098 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=3.474 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.01832 -0.01115 0.00021 ang. mom. [amu A/ps] : 147198.11795 106536.50017 48879.62346 kin. ener. [Kcal/mol] : 0.16379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-17509.862 E(kin)=1783.114 temperature=100.386 | | Etotal =-19292.976 grad(E)=18.056 E(BOND)=1252.592 E(ANGL)=727.377 | | E(DIHE)=2869.449 E(IMPR)=154.455 E(VDW )=1638.261 E(ELEC)=-26005.911 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=62.199 | | 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 775543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18014.368 E(kin)=1790.342 temperature=100.793 | | Etotal =-19804.710 grad(E)=15.989 E(BOND)=1155.872 E(ANGL)=625.284 | | E(DIHE)=2861.459 E(IMPR)=131.467 E(VDW )=1669.701 E(ELEC)=-26316.436 | | E(HARM)=0.000 E(CDIH)=8.833 E(NCS )=0.000 E(NOE )=59.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17828.182 E(kin)=1837.232 temperature=103.433 | | Etotal =-19665.414 grad(E)=16.471 E(BOND)=1130.411 E(ANGL)=631.246 | | E(DIHE)=2866.610 E(IMPR)=138.150 E(VDW )=1620.128 E(ELEC)=-26116.519 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=57.842 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.217 E(kin)=35.951 temperature=2.024 | | Etotal =130.262 grad(E)=0.428 E(BOND)=30.617 E(ANGL)=26.896 | | E(DIHE)=2.815 E(IMPR)=7.180 E(VDW )=20.339 E(ELEC)=98.792 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=1.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18098.377 E(kin)=1793.611 temperature=100.977 | | Etotal =-19891.988 grad(E)=15.669 E(BOND)=1127.855 E(ANGL)=566.663 | | E(DIHE)=2854.469 E(IMPR)=138.453 E(VDW )=1757.368 E(ELEC)=-26401.756 | | E(HARM)=0.000 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=57.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18061.107 E(kin)=1786.327 temperature=100.567 | | Etotal =-19847.434 grad(E)=15.957 E(BOND)=1110.861 E(ANGL)=597.394 | | E(DIHE)=2857.545 E(IMPR)=136.590 E(VDW )=1733.493 E(ELEC)=-26349.123 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=58.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.511 E(kin)=14.595 temperature=0.822 | | Etotal =26.974 grad(E)=0.241 E(BOND)=24.924 E(ANGL)=18.394 | | E(DIHE)=4.976 E(IMPR)=4.498 E(VDW )=33.686 E(ELEC)=49.905 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=3.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17944.644 E(kin)=1811.780 temperature=102.000 | | Etotal =-19756.424 grad(E)=16.214 E(BOND)=1120.636 E(ANGL)=614.320 | | E(DIHE)=2862.078 E(IMPR)=137.370 E(VDW )=1676.810 E(ELEC)=-26232.821 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=58.170 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.449 E(kin)=37.424 temperature=2.107 | | Etotal =130.885 grad(E)=0.432 E(BOND)=29.578 E(ANGL)=28.589 | | E(DIHE)=6.073 E(IMPR)=6.041 E(VDW )=63.143 E(ELEC)=140.183 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=2.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18063.334 E(kin)=1791.697 temperature=100.870 | | Etotal =-19855.031 grad(E)=15.684 E(BOND)=1111.627 E(ANGL)=588.625 | | E(DIHE)=2854.748 E(IMPR)=136.760 E(VDW )=1676.055 E(ELEC)=-26289.289 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=59.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18091.680 E(kin)=1771.867 temperature=99.753 | | Etotal =-19863.547 grad(E)=15.904 E(BOND)=1106.655 E(ANGL)=597.873 | | E(DIHE)=2852.852 E(IMPR)=136.105 E(VDW )=1708.378 E(ELEC)=-26329.539 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=57.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.538 E(kin)=15.871 temperature=0.894 | | Etotal =25.116 grad(E)=0.262 E(BOND)=27.707 E(ANGL)=15.248 | | E(DIHE)=2.771 E(IMPR)=4.877 E(VDW )=27.840 E(ELEC)=46.060 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=2.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17993.656 E(kin)=1798.475 temperature=101.251 | | Etotal =-19792.132 grad(E)=16.111 E(BOND)=1115.976 E(ANGL)=608.837 | | E(DIHE)=2859.002 E(IMPR)=136.949 E(VDW )=1687.333 E(ELEC)=-26265.060 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=57.945 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.240 E(kin)=37.036 temperature=2.085 | | Etotal =119.084 grad(E)=0.411 E(BOND)=29.708 E(ANGL)=26.125 | | E(DIHE)=6.787 E(IMPR)=5.711 E(VDW )=56.017 E(ELEC)=126.043 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=2.661 | | 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 777563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18078.041 E(kin)=1764.124 temperature=99.317 | | Etotal =-19842.165 grad(E)=16.235 E(BOND)=1120.298 E(ANGL)=606.903 | | E(DIHE)=2844.635 E(IMPR)=146.107 E(VDW )=1686.932 E(ELEC)=-26315.036 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=59.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18073.735 E(kin)=1778.251 temperature=100.113 | | Etotal =-19851.986 grad(E)=15.951 E(BOND)=1109.545 E(ANGL)=598.562 | | E(DIHE)=2852.232 E(IMPR)=137.029 E(VDW )=1678.993 E(ELEC)=-26294.204 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=59.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.649 E(kin)=13.082 temperature=0.736 | | Etotal =17.597 grad(E)=0.191 E(BOND)=25.251 E(ANGL)=14.844 | | E(DIHE)=5.210 E(IMPR)=4.619 E(VDW )=11.469 E(ELEC)=30.239 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18013.676 E(kin)=1793.419 temperature=100.967 | | Etotal =-19807.095 grad(E)=16.071 E(BOND)=1114.368 E(ANGL)=606.269 | | E(DIHE)=2857.310 E(IMPR)=136.969 E(VDW )=1685.248 E(ELEC)=-26272.346 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=58.228 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.966 E(kin)=33.886 temperature=1.908 | | Etotal =106.700 grad(E)=0.375 E(BOND)=28.794 E(ANGL)=24.223 | | E(DIHE)=7.066 E(IMPR)=5.459 E(VDW )=48.983 E(ELEC)=110.919 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.00983 -0.01818 0.02298 ang. mom. [amu A/ps] : 49219.18385 -31181.69401 -25035.57040 kin. ener. [Kcal/mol] : 0.34012 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-18490.898 E(kin)=1351.267 temperature=76.074 | | Etotal =-19842.165 grad(E)=16.235 E(BOND)=1120.298 E(ANGL)=606.903 | | E(DIHE)=2844.635 E(IMPR)=146.107 E(VDW )=1686.932 E(ELEC)=-26315.036 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=59.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19001.372 E(kin)=1346.303 temperature=75.795 | | Etotal =-20347.675 grad(E)=14.186 E(BOND)=1011.418 E(ANGL)=490.050 | | E(DIHE)=2849.043 E(IMPR)=118.152 E(VDW )=1731.934 E(ELEC)=-26618.086 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=61.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18810.226 E(kin)=1394.095 temperature=78.485 | | Etotal =-20204.321 grad(E)=14.521 E(BOND)=1025.875 E(ANGL)=530.775 | | E(DIHE)=2843.386 E(IMPR)=125.072 E(VDW )=1681.546 E(ELEC)=-26474.914 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=57.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.264 E(kin)=33.385 temperature=1.880 | | Etotal =127.932 grad(E)=0.517 E(BOND)=26.230 E(ANGL)=27.484 | | E(DIHE)=3.318 E(IMPR)=5.191 E(VDW )=19.545 E(ELEC)=96.560 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=3.074 | | 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 778888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19046.544 E(kin)=1321.202 temperature=74.382 | | Etotal =-20367.746 grad(E)=14.016 E(BOND)=1028.478 E(ANGL)=482.284 | | E(DIHE)=2845.375 E(IMPR)=119.569 E(VDW )=1809.280 E(ELEC)=-26722.847 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=62.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19033.754 E(kin)=1336.879 temperature=75.264 | | Etotal =-20370.633 grad(E)=13.981 E(BOND)=1006.301 E(ANGL)=498.962 | | E(DIHE)=2845.653 E(IMPR)=119.870 E(VDW )=1776.318 E(ELEC)=-26683.040 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=58.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.413 E(kin)=11.180 temperature=0.629 | | Etotal =14.137 grad(E)=0.196 E(BOND)=19.481 E(ANGL)=13.158 | | E(DIHE)=3.721 E(IMPR)=3.551 E(VDW )=31.068 E(ELEC)=37.447 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=2.509 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18921.990 E(kin)=1365.487 temperature=76.875 | | Etotal =-20287.477 grad(E)=14.251 E(BOND)=1016.088 E(ANGL)=514.868 | | E(DIHE)=2844.520 E(IMPR)=122.471 E(VDW )=1728.932 E(ELEC)=-26578.977 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=57.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.927 E(kin)=37.923 temperature=2.135 | | Etotal =123.281 grad(E)=0.475 E(BOND)=25.091 E(ANGL)=26.782 | | E(DIHE)=3.703 E(IMPR)=5.152 E(VDW )=54.028 E(ELEC)=127.249 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=2.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19052.980 E(kin)=1333.777 temperature=75.089 | | Etotal =-20386.758 grad(E)=13.810 E(BOND)=1029.731 E(ANGL)=508.046 | | E(DIHE)=2846.195 E(IMPR)=114.682 E(VDW )=1790.984 E(ELEC)=-26742.800 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=58.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19052.272 E(kin)=1333.082 temperature=75.050 | | Etotal =-20385.354 grad(E)=13.919 E(BOND)=1006.943 E(ANGL)=502.173 | | E(DIHE)=2845.911 E(IMPR)=119.588 E(VDW )=1820.159 E(ELEC)=-26744.468 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=58.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.050 E(kin)=10.228 temperature=0.576 | | Etotal =11.545 grad(E)=0.137 E(BOND)=18.351 E(ANGL)=11.265 | | E(DIHE)=3.272 E(IMPR)=3.384 E(VDW )=20.316 E(ELEC)=27.644 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=2.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18965.417 E(kin)=1354.685 temperature=76.267 | | Etotal =-20320.103 grad(E)=14.140 E(BOND)=1013.040 E(ANGL)=510.637 | | E(DIHE)=2844.983 E(IMPR)=121.510 E(VDW )=1759.341 E(ELEC)=-26634.140 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=58.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.411 E(kin)=35.029 temperature=1.972 | | Etotal =110.929 grad(E)=0.426 E(BOND)=23.463 E(ANGL)=23.586 | | E(DIHE)=3.625 E(IMPR)=4.833 E(VDW )=62.714 E(ELEC)=130.903 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19023.724 E(kin)=1334.222 temperature=75.115 | | Etotal =-20357.946 grad(E)=13.985 E(BOND)=1029.355 E(ANGL)=540.987 | | E(DIHE)=2844.513 E(IMPR)=123.334 E(VDW )=1777.700 E(ELEC)=-26743.487 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=59.992 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19043.141 E(kin)=1328.790 temperature=74.809 | | Etotal =-20371.930 grad(E)=13.948 E(BOND)=1005.188 E(ANGL)=508.396 | | E(DIHE)=2846.578 E(IMPR)=118.890 E(VDW )=1785.347 E(ELEC)=-26701.353 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=58.490 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.099 E(kin)=6.145 temperature=0.346 | | Etotal =11.413 grad(E)=0.091 E(BOND)=19.018 E(ANGL)=11.235 | | E(DIHE)=3.551 E(IMPR)=6.024 E(VDW )=4.204 E(ELEC)=21.769 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=1.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18984.848 E(kin)=1348.212 temperature=75.902 | | Etotal =-20333.060 grad(E)=14.092 E(BOND)=1011.077 E(ANGL)=510.076 | | E(DIHE)=2845.382 E(IMPR)=120.855 E(VDW )=1765.842 E(ELEC)=-26650.944 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=58.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.071 E(kin)=32.487 temperature=1.829 | | Etotal =98.819 grad(E)=0.381 E(BOND)=22.691 E(ANGL)=21.206 | | E(DIHE)=3.672 E(IMPR)=5.280 E(VDW )=55.507 E(ELEC)=117.547 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=2.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : -0.00933 -0.00272 -0.02619 ang. mom. [amu A/ps] : 53663.92097 -2375.50482 1753.98713 kin. ener. [Kcal/mol] : 0.27780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-19482.839 E(kin)=875.107 temperature=49.267 | | Etotal =-20357.946 grad(E)=13.985 E(BOND)=1029.355 E(ANGL)=540.987 | | E(DIHE)=2844.513 E(IMPR)=123.334 E(VDW )=1777.700 E(ELEC)=-26743.487 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=59.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19943.579 E(kin)=902.676 temperature=50.819 | | Etotal =-20846.255 grad(E)=11.505 E(BOND)=920.717 E(ANGL)=416.388 | | E(DIHE)=2845.745 E(IMPR)=97.216 E(VDW )=1801.594 E(ELEC)=-26988.351 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=55.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19772.983 E(kin)=944.422 temperature=53.169 | | Etotal =-20717.404 grad(E)=11.922 E(BOND)=918.926 E(ANGL)=433.471 | | E(DIHE)=2846.857 E(IMPR)=99.218 E(VDW )=1743.643 E(ELEC)=-26823.866 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=58.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.131 E(kin)=32.956 temperature=1.855 | | Etotal =118.524 grad(E)=0.546 E(BOND)=24.270 E(ANGL)=25.805 | | E(DIHE)=3.716 E(IMPR)=7.379 E(VDW )=28.235 E(ELEC)=83.931 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=2.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20015.788 E(kin)=889.360 temperature=50.070 | | Etotal =-20905.148 grad(E)=11.000 E(BOND)=915.456 E(ANGL)=394.965 | | E(DIHE)=2837.048 E(IMPR)=91.417 E(VDW )=1868.395 E(ELEC)=-27072.869 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=54.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19992.293 E(kin)=896.250 temperature=50.457 | | Etotal =-20888.543 grad(E)=11.265 E(BOND)=901.237 E(ANGL)=403.550 | | E(DIHE)=2840.811 E(IMPR)=93.213 E(VDW )=1845.488 E(ELEC)=-27032.833 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=54.270 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.905 E(kin)=13.437 temperature=0.756 | | Etotal =19.058 grad(E)=0.236 E(BOND)=19.675 E(ANGL)=10.265 | | E(DIHE)=2.595 E(IMPR)=3.128 E(VDW )=19.803 E(ELEC)=35.148 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=2.486 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19882.638 E(kin)=920.336 temperature=51.813 | | Etotal =-20802.974 grad(E)=11.594 E(BOND)=910.082 E(ANGL)=418.511 | | E(DIHE)=2843.834 E(IMPR)=96.215 E(VDW )=1794.565 E(ELEC)=-26928.349 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=56.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.409 E(kin)=34.835 temperature=1.961 | | Etotal =120.531 grad(E)=0.534 E(BOND)=23.797 E(ANGL)=24.687 | | E(DIHE)=4.405 E(IMPR)=6.413 E(VDW )=56.461 E(ELEC)=122.705 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20007.012 E(kin)=892.046 temperature=50.221 | | Etotal =-20899.058 grad(E)=11.234 E(BOND)=912.181 E(ANGL)=390.598 | | E(DIHE)=2840.553 E(IMPR)=91.217 E(VDW )=1814.340 E(ELEC)=-27011.576 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=58.796 | | 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)=-20012.137 E(kin)=887.402 temperature=49.959 | | Etotal =-20899.539 grad(E)=11.207 E(BOND)=898.341 E(ANGL)=404.321 | | E(DIHE)=2836.778 E(IMPR)=93.275 E(VDW )=1833.653 E(ELEC)=-27026.687 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=55.410 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.376 E(kin)=8.115 temperature=0.457 | | Etotal =8.181 grad(E)=0.113 E(BOND)=17.961 E(ANGL)=8.302 | | E(DIHE)=2.152 E(IMPR)=2.536 E(VDW )=20.140 E(ELEC)=25.109 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19925.804 E(kin)=909.358 temperature=51.195 | | Etotal =-20835.162 grad(E)=11.465 E(BOND)=906.168 E(ANGL)=413.781 | | E(DIHE)=2841.482 E(IMPR)=95.235 E(VDW )=1807.594 E(ELEC)=-26961.128 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=56.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.420 E(kin)=32.741 temperature=1.843 | | Etotal =108.534 grad(E)=0.477 E(BOND)=22.709 E(ANGL)=21.772 | | E(DIHE)=5.054 E(IMPR)=5.611 E(VDW )=50.990 E(ELEC)=111.341 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=3.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19981.775 E(kin)=869.380 temperature=48.945 | | Etotal =-20851.155 grad(E)=11.575 E(BOND)=932.890 E(ANGL)=417.445 | | E(DIHE)=2841.492 E(IMPR)=92.388 E(VDW )=1824.041 E(ELEC)=-27019.689 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=54.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19997.012 E(kin)=884.789 temperature=49.812 | | Etotal =-20881.801 grad(E)=11.254 E(BOND)=899.743 E(ANGL)=409.094 | | E(DIHE)=2839.538 E(IMPR)=92.098 E(VDW )=1785.513 E(ELEC)=-26967.131 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=53.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.669 E(kin)=6.764 temperature=0.381 | | Etotal =10.267 grad(E)=0.117 E(BOND)=19.145 E(ANGL)=8.739 | | E(DIHE)=2.346 E(IMPR)=3.660 E(VDW )=23.002 E(ELEC)=31.143 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19943.606 E(kin)=903.216 temperature=50.850 | | Etotal =-20846.822 grad(E)=11.412 E(BOND)=904.562 E(ANGL)=412.609 | | E(DIHE)=2840.996 E(IMPR)=94.451 E(VDW )=1802.074 E(ELEC)=-26962.629 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=55.423 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.146 E(kin)=30.473 temperature=1.716 | | Etotal =96.275 grad(E)=0.427 E(BOND)=22.049 E(ANGL)=19.461 | | E(DIHE)=4.609 E(IMPR)=5.367 E(VDW )=46.622 E(ELEC)=97.708 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=3.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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 5959 SELRPN: 979 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 velocity [A/ps] : 0.00963 0.00759 -0.01047 ang. mom. [amu A/ps] : -42654.05830 -17739.67553 -9675.43799 kin. ener. [Kcal/mol] : 0.09257 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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)=-20404.684 E(kin)=446.471 temperature=25.136 | | Etotal =-20851.155 grad(E)=11.575 E(BOND)=932.890 E(ANGL)=417.445 | | E(DIHE)=2841.492 E(IMPR)=92.388 E(VDW )=1824.041 E(ELEC)=-27019.689 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=54.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20892.343 E(kin)=465.110 temperature=26.185 | | Etotal =-21357.454 grad(E)=8.061 E(BOND)=814.285 E(ANGL)=308.236 | | E(DIHE)=2830.681 E(IMPR)=70.325 E(VDW )=1812.153 E(ELEC)=-27255.321 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=56.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20717.206 E(kin)=503.518 temperature=28.347 | | Etotal =-21220.723 grad(E)=8.730 E(BOND)=813.737 E(ANGL)=334.332 | | E(DIHE)=2834.083 E(IMPR)=76.297 E(VDW )=1764.392 E(ELEC)=-27103.454 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=53.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.135 E(kin)=33.911 temperature=1.909 | | Etotal =119.555 grad(E)=0.730 E(BOND)=26.048 E(ANGL)=22.077 | | E(DIHE)=2.247 E(IMPR)=3.550 E(VDW )=28.601 E(ELEC)=76.505 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=2.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20952.808 E(kin)=450.840 temperature=25.382 | | Etotal =-21403.648 grad(E)=7.572 E(BOND)=812.833 E(ANGL)=304.466 | | E(DIHE)=2828.346 E(IMPR)=69.566 E(VDW )=1922.972 E(ELEC)=-27401.485 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=55.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20931.016 E(kin)=450.887 temperature=25.384 | | Etotal =-21381.903 grad(E)=7.855 E(BOND)=794.733 E(ANGL)=311.602 | | E(DIHE)=2827.045 E(IMPR)=71.577 E(VDW )=1883.267 E(ELEC)=-27329.876 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=54.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.871 E(kin)=8.807 temperature=0.496 | | Etotal =15.395 grad(E)=0.230 E(BOND)=16.171 E(ANGL)=5.660 | | E(DIHE)=1.847 E(IMPR)=1.282 E(VDW )=32.407 E(ELEC)=45.139 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=0.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20824.111 E(kin)=477.202 temperature=26.866 | | Etotal =-21301.313 grad(E)=8.292 E(BOND)=804.235 E(ANGL)=322.967 | | E(DIHE)=2830.564 E(IMPR)=73.937 E(VDW )=1823.830 E(ELEC)=-27216.665 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=54.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.596 E(kin)=36.142 temperature=2.035 | | Etotal =117.303 grad(E)=0.696 E(BOND)=23.670 E(ANGL)=19.720 | | E(DIHE)=4.076 E(IMPR)=3.563 E(VDW )=66.835 E(ELEC)=129.468 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=1.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20949.277 E(kin)=444.926 temperature=25.049 | | Etotal =-21394.203 grad(E)=7.741 E(BOND)=812.879 E(ANGL)=298.615 | | E(DIHE)=2838.313 E(IMPR)=70.940 E(VDW )=1873.426 E(ELEC)=-27347.486 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20954.646 E(kin)=443.600 temperature=24.974 | | Etotal =-21398.245 grad(E)=7.764 E(BOND)=791.802 E(ANGL)=307.487 | | E(DIHE)=2833.331 E(IMPR)=69.605 E(VDW )=1895.318 E(ELEC)=-27355.012 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=54.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.666 E(kin)=5.149 temperature=0.290 | | Etotal =5.945 grad(E)=0.125 E(BOND)=15.672 E(ANGL)=4.306 | | E(DIHE)=2.763 E(IMPR)=1.567 E(VDW )=19.785 E(ELEC)=24.860 | | E(HARM)=0.000 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=1.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20867.623 E(kin)=466.001 temperature=26.235 | | Etotal =-21333.624 grad(E)=8.116 E(BOND)=800.091 E(ANGL)=317.807 | | E(DIHE)=2831.486 E(IMPR)=72.493 E(VDW )=1847.659 E(ELEC)=-27262.781 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=54.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.778 E(kin)=33.624 temperature=1.893 | | Etotal =106.175 grad(E)=0.625 E(BOND)=22.130 E(ANGL)=17.852 | | E(DIHE)=3.914 E(IMPR)=3.668 E(VDW )=65.147 E(ELEC)=125.036 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20913.337 E(kin)=429.772 temperature=24.195 | | Etotal =-21343.109 grad(E)=8.101 E(BOND)=820.638 E(ANGL)=322.835 | | E(DIHE)=2836.470 E(IMPR)=76.036 E(VDW )=1842.084 E(ELEC)=-27304.293 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=57.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20933.014 E(kin)=439.403 temperature=24.738 | | Etotal =-21372.417 grad(E)=7.857 E(BOND)=793.064 E(ANGL)=313.288 | | E(DIHE)=2838.262 E(IMPR)=72.041 E(VDW )=1839.144 E(ELEC)=-27287.683 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=54.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.819 E(kin)=3.505 temperature=0.197 | | Etotal =11.404 grad(E)=0.097 E(BOND)=15.931 E(ANGL)=5.258 | | E(DIHE)=2.118 E(IMPR)=2.031 E(VDW )=14.044 E(ELEC)=21.939 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=2.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20883.970 E(kin)=459.352 temperature=25.861 | | Etotal =-21343.322 grad(E)=8.051 E(BOND)=798.334 E(ANGL)=316.677 | | E(DIHE)=2833.180 E(IMPR)=72.380 E(VDW )=1845.530 E(ELEC)=-27269.006 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=54.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.889 E(kin)=31.363 temperature=1.766 | | Etotal =93.645 grad(E)=0.555 E(BOND)=20.976 E(ANGL)=15.803 | | E(DIHE)=4.607 E(IMPR)=3.340 E(VDW )=56.974 E(ELEC)=109.371 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=2.081 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85046 43.46475 0.22997 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= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21343.109 grad(E)=8.101 E(BOND)=820.638 E(ANGL)=322.835 | | E(DIHE)=2836.470 E(IMPR)=76.036 E(VDW )=1842.084 E(ELEC)=-27304.293 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=57.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21351.093 grad(E)=7.868 E(BOND)=816.627 E(ANGL)=319.378 | | E(DIHE)=2836.454 E(IMPR)=75.429 E(VDW )=1841.983 E(ELEC)=-27304.047 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=57.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21412.410 grad(E)=5.892 E(BOND)=784.680 E(ANGL)=293.332 | | E(DIHE)=2836.355 E(IMPR)=71.124 E(VDW )=1841.158 E(ELEC)=-27301.832 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=57.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21483.266 grad(E)=4.288 E(BOND)=735.568 E(ANGL)=268.675 | | E(DIHE)=2836.473 E(IMPR)=69.948 E(VDW )=1839.599 E(ELEC)=-27295.783 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=57.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.688 grad(E)=6.295 E(BOND)=707.928 E(ANGL)=259.901 | | E(DIHE)=2835.768 E(IMPR)=80.454 E(VDW )=1836.878 E(ELEC)=-27291.913 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=57.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21512.300 grad(E)=4.518 E(BOND)=713.217 E(ANGL)=261.631 | | E(DIHE)=2835.925 E(IMPR)=70.034 E(VDW )=1837.546 E(ELEC)=-27292.922 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=57.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21546.899 grad(E)=2.348 E(BOND)=696.453 E(ANGL)=252.858 | | E(DIHE)=2835.328 E(IMPR)=62.115 E(VDW )=1834.242 E(ELEC)=-27290.163 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=57.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21548.215 grad(E)=2.699 E(BOND)=695.332 E(ANGL)=252.062 | | E(DIHE)=2835.217 E(IMPR)=62.871 E(VDW )=1833.523 E(ELEC)=-27289.512 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=57.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21561.903 grad(E)=2.519 E(BOND)=689.233 E(ANGL)=249.466 | | E(DIHE)=2835.146 E(IMPR)=60.604 E(VDW )=1831.358 E(ELEC)=-27289.282 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=56.814 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21561.967 grad(E)=2.697 E(BOND)=688.940 E(ANGL)=249.382 | | E(DIHE)=2835.152 E(IMPR)=61.096 E(VDW )=1831.204 E(ELEC)=-27289.266 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=56.783 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21575.257 grad(E)=2.973 E(BOND)=682.995 E(ANGL)=246.784 | | E(DIHE)=2835.102 E(IMPR)=61.461 E(VDW )=1828.321 E(ELEC)=-27290.532 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=56.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21575.271 grad(E)=2.878 E(BOND)=683.094 E(ANGL)=246.815 | | E(DIHE)=2835.102 E(IMPR)=61.164 E(VDW )=1828.408 E(ELEC)=-27290.492 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=56.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.667 grad(E)=1.790 E(BOND)=679.708 E(ANGL)=243.799 | | E(DIHE)=2834.775 E(IMPR)=57.080 E(VDW )=1825.342 E(ELEC)=-27293.403 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=55.698 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21594.483 grad(E)=2.247 E(BOND)=679.876 E(ANGL)=243.528 | | E(DIHE)=2834.695 E(IMPR)=58.208 E(VDW )=1824.106 E(ELEC)=-27294.683 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=55.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21608.566 grad(E)=2.111 E(BOND)=678.821 E(ANGL)=239.471 | | E(DIHE)=2834.360 E(IMPR)=57.961 E(VDW )=1821.030 E(ELEC)=-27300.099 | | E(HARM)=0.000 E(CDIH)=4.602 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21609.167 grad(E)=2.584 E(BOND)=679.457 E(ANGL)=238.980 | | E(DIHE)=2834.289 E(IMPR)=59.300 E(VDW )=1820.318 E(ELEC)=-27301.461 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=55.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.322 grad(E)=2.736 E(BOND)=682.487 E(ANGL)=235.785 | | E(DIHE)=2834.209 E(IMPR)=59.342 E(VDW )=1816.596 E(ELEC)=-27311.492 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=54.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21623.340 grad(E)=2.639 E(BOND)=682.280 E(ANGL)=235.828 | | E(DIHE)=2834.209 E(IMPR)=59.019 E(VDW )=1816.712 E(ELEC)=-27311.145 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=54.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.111 grad(E)=1.904 E(BOND)=684.368 E(ANGL)=234.519 | | E(DIHE)=2834.171 E(IMPR)=57.320 E(VDW )=1813.523 E(ELEC)=-27323.938 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=54.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.338 grad(E)=2.389 E(BOND)=686.454 E(ANGL)=235.210 | | E(DIHE)=2834.189 E(IMPR)=58.741 E(VDW )=1812.635 E(ELEC)=-27328.274 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=54.422 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21653.696 grad(E)=3.330 E(BOND)=691.955 E(ANGL)=235.184 | | E(DIHE)=2834.452 E(IMPR)=60.598 E(VDW )=1809.842 E(ELEC)=-27343.847 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=53.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21654.592 grad(E)=2.572 E(BOND)=689.956 E(ANGL)=234.803 | | E(DIHE)=2834.378 E(IMPR)=58.243 E(VDW )=1810.337 E(ELEC)=-27340.543 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=54.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.581 grad(E)=2.517 E(BOND)=696.497 E(ANGL)=234.396 | | E(DIHE)=2834.229 E(IMPR)=57.555 E(VDW )=1808.760 E(ELEC)=-27352.112 | | E(HARM)=0.000 E(CDIH)=4.459 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21663.681 grad(E)=1.746 E(BOND)=694.052 E(ANGL)=234.109 | | E(DIHE)=2834.257 E(IMPR)=55.834 E(VDW )=1809.090 E(ELEC)=-27349.134 | | E(HARM)=0.000 E(CDIH)=4.385 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.691 grad(E)=1.261 E(BOND)=693.762 E(ANGL)=232.751 | | E(DIHE)=2834.048 E(IMPR)=54.647 E(VDW )=1808.765 E(ELEC)=-27351.780 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=53.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21671.089 grad(E)=1.780 E(BOND)=694.381 E(ANGL)=232.236 | | E(DIHE)=2833.927 E(IMPR)=55.450 E(VDW )=1808.589 E(ELEC)=-27353.807 | | E(HARM)=0.000 E(CDIH)=4.511 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21676.711 grad(E)=2.651 E(BOND)=692.618 E(ANGL)=230.987 | | E(DIHE)=2833.968 E(IMPR)=57.173 E(VDW )=1808.402 E(ELEC)=-27357.902 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=53.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21677.058 grad(E)=2.108 E(BOND)=692.725 E(ANGL)=231.076 | | E(DIHE)=2833.956 E(IMPR)=55.830 E(VDW )=1808.409 E(ELEC)=-27357.109 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=53.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21685.283 grad(E)=1.335 E(BOND)=690.362 E(ANGL)=230.452 | | E(DIHE)=2834.099 E(IMPR)=54.099 E(VDW )=1808.459 E(ELEC)=-27360.733 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=53.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21686.653 grad(E)=1.722 E(BOND)=689.838 E(ANGL)=230.768 | | E(DIHE)=2834.222 E(IMPR)=54.875 E(VDW )=1808.617 E(ELEC)=-27362.926 | | E(HARM)=0.000 E(CDIH)=4.240 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.254 grad(E)=1.078 E(BOND)=687.189 E(ANGL)=229.390 | | E(DIHE)=2834.314 E(IMPR)=54.245 E(VDW )=1808.972 E(ELEC)=-27367.488 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=53.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21696.397 grad(E)=1.373 E(BOND)=687.150 E(ANGL)=229.388 | | E(DIHE)=2834.408 E(IMPR)=54.972 E(VDW )=1809.287 E(ELEC)=-27369.858 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=53.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21701.710 grad(E)=1.834 E(BOND)=684.848 E(ANGL)=228.523 | | E(DIHE)=2834.173 E(IMPR)=54.939 E(VDW )=1810.167 E(ELEC)=-27372.763 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=54.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.820 grad(E)=1.596 E(BOND)=684.896 E(ANGL)=228.490 | | E(DIHE)=2834.196 E(IMPR)=54.583 E(VDW )=1810.040 E(ELEC)=-27372.402 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=54.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.038 grad(E)=2.219 E(BOND)=683.419 E(ANGL)=228.052 | | E(DIHE)=2834.065 E(IMPR)=55.111 E(VDW )=1811.376 E(ELEC)=-27375.608 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=54.287 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21705.675 grad(E)=1.510 E(BOND)=683.623 E(ANGL)=228.001 | | E(DIHE)=2834.095 E(IMPR)=53.841 E(VDW )=1810.962 E(ELEC)=-27374.685 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=54.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.095 grad(E)=1.081 E(BOND)=682.971 E(ANGL)=226.957 | | E(DIHE)=2834.062 E(IMPR)=52.918 E(VDW )=1812.034 E(ELEC)=-27378.658 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=54.370 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21713.620 grad(E)=1.531 E(BOND)=683.630 E(ANGL)=226.659 | | E(DIHE)=2834.059 E(IMPR)=53.368 E(VDW )=1813.590 E(ELEC)=-27383.768 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=54.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21716.282 grad(E)=3.184 E(BOND)=686.835 E(ANGL)=226.730 | | E(DIHE)=2833.646 E(IMPR)=57.827 E(VDW )=1816.992 E(ELEC)=-27397.501 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=54.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-21718.393 grad(E)=1.813 E(BOND)=685.034 E(ANGL)=226.367 | | E(DIHE)=2833.788 E(IMPR)=53.858 E(VDW )=1815.556 E(ELEC)=-27392.029 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=54.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.740 grad(E)=1.328 E(BOND)=687.195 E(ANGL)=226.380 | | E(DIHE)=2833.321 E(IMPR)=53.550 E(VDW )=1817.792 E(ELEC)=-27401.078 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=54.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21723.819 grad(E)=1.489 E(BOND)=687.640 E(ANGL)=226.476 | | E(DIHE)=2833.262 E(IMPR)=53.886 E(VDW )=1818.117 E(ELEC)=-27402.312 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=54.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.801 grad(E)=1.023 E(BOND)=688.557 E(ANGL)=225.947 | | E(DIHE)=2832.858 E(IMPR)=53.212 E(VDW )=1820.058 E(ELEC)=-27408.341 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=54.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21729.562 grad(E)=1.363 E(BOND)=689.606 E(ANGL)=226.004 | | E(DIHE)=2832.660 E(IMPR)=53.902 E(VDW )=1821.238 E(ELEC)=-27411.779 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=54.725 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21734.064 grad(E)=1.583 E(BOND)=690.656 E(ANGL)=224.865 | | E(DIHE)=2832.373 E(IMPR)=54.165 E(VDW )=1824.022 E(ELEC)=-27418.610 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=54.473 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21734.083 grad(E)=1.484 E(BOND)=690.517 E(ANGL)=224.888 | | E(DIHE)=2832.389 E(IMPR)=53.989 E(VDW )=1823.843 E(ELEC)=-27418.193 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=54.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.509 grad(E)=1.528 E(BOND)=692.133 E(ANGL)=224.584 | | E(DIHE)=2832.235 E(IMPR)=53.661 E(VDW )=1826.592 E(ELEC)=-27424.923 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=54.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21737.723 grad(E)=1.197 E(BOND)=691.635 E(ANGL)=224.533 | | E(DIHE)=2832.259 E(IMPR)=53.171 E(VDW )=1826.035 E(ELEC)=-27423.614 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=54.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.008 grad(E)=0.947 E(BOND)=691.890 E(ANGL)=224.657 | | E(DIHE)=2832.239 E(IMPR)=52.519 E(VDW )=1827.475 E(ELEC)=-27427.914 | | E(HARM)=0.000 E(CDIH)=4.012 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21741.570 grad(E)=1.343 E(BOND)=692.443 E(ANGL)=225.010 | | E(DIHE)=2832.237 E(IMPR)=52.846 E(VDW )=1828.406 E(ELEC)=-27430.567 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=54.021 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.454 grad(E)=1.656 E(BOND)=692.677 E(ANGL)=225.619 | | E(DIHE)=2832.336 E(IMPR)=53.075 E(VDW )=1830.916 E(ELEC)=-27436.866 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=53.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21744.647 grad(E)=1.298 E(BOND)=692.500 E(ANGL)=225.409 | | E(DIHE)=2832.313 E(IMPR)=52.503 E(VDW )=1830.396 E(ELEC)=-27435.607 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=53.822 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.453 grad(E)=0.983 E(BOND)=691.306 E(ANGL)=224.889 | | E(DIHE)=2832.277 E(IMPR)=52.290 E(VDW )=1832.329 E(ELEC)=-27439.134 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=53.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21748.885 grad(E)=1.309 E(BOND)=691.114 E(ANGL)=224.889 | | E(DIHE)=2832.271 E(IMPR)=52.861 E(VDW )=1833.280 E(ELEC)=-27440.783 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=53.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21750.748 grad(E)=2.068 E(BOND)=689.661 E(ANGL)=224.134 | | E(DIHE)=2832.045 E(IMPR)=54.532 E(VDW )=1836.337 E(ELEC)=-27444.699 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=53.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21751.601 grad(E)=1.239 E(BOND)=689.927 E(ANGL)=224.232 | | E(DIHE)=2832.117 E(IMPR)=52.890 E(VDW )=1835.207 E(ELEC)=-27443.296 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=53.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.347 grad(E)=0.854 E(BOND)=688.603 E(ANGL)=223.712 | | E(DIHE)=2831.963 E(IMPR)=52.607 E(VDW )=1837.025 E(ELEC)=-27445.485 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=53.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21754.400 grad(E)=0.969 E(BOND)=688.486 E(ANGL)=223.686 | | E(DIHE)=2831.942 E(IMPR)=52.781 E(VDW )=1837.322 E(ELEC)=-27445.832 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=53.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21756.837 grad(E)=0.654 E(BOND)=687.975 E(ANGL)=223.782 | | E(DIHE)=2831.877 E(IMPR)=52.394 E(VDW )=1838.676 E(ELEC)=-27448.671 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=53.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21757.344 grad(E)=0.881 E(BOND)=688.004 E(ANGL)=224.105 | | E(DIHE)=2831.845 E(IMPR)=52.639 E(VDW )=1839.668 E(ELEC)=-27450.684 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=52.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-21760.460 grad(E)=0.797 E(BOND)=688.218 E(ANGL)=224.551 | | E(DIHE)=2831.693 E(IMPR)=52.383 E(VDW )=1841.738 E(ELEC)=-27455.975 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=52.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21760.734 grad(E)=1.056 E(BOND)=688.631 E(ANGL)=224.973 | | E(DIHE)=2831.641 E(IMPR)=52.611 E(VDW )=1842.591 E(ELEC)=-27458.072 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=52.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21762.139 grad(E)=2.005 E(BOND)=690.056 E(ANGL)=224.391 | | E(DIHE)=2831.463 E(IMPR)=54.501 E(VDW )=1845.795 E(ELEC)=-27465.238 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=52.822 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21762.872 grad(E)=1.203 E(BOND)=689.338 E(ANGL)=224.469 | | E(DIHE)=2831.519 E(IMPR)=52.925 E(VDW )=1844.584 E(ELEC)=-27462.594 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=52.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.517 grad(E)=0.748 E(BOND)=690.226 E(ANGL)=223.416 | | E(DIHE)=2831.500 E(IMPR)=52.580 E(VDW )=1846.775 E(ELEC)=-27466.968 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=52.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21765.673 grad(E)=0.905 E(BOND)=690.690 E(ANGL)=223.227 | | E(DIHE)=2831.502 E(IMPR)=52.774 E(VDW )=1847.475 E(ELEC)=-27468.323 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=52.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.819 grad(E)=0.746 E(BOND)=691.244 E(ANGL)=222.647 | | E(DIHE)=2831.371 E(IMPR)=52.627 E(VDW )=1849.313 E(ELEC)=-27472.020 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=52.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21768.123 grad(E)=1.041 E(BOND)=691.786 E(ANGL)=222.484 | | E(DIHE)=2831.318 E(IMPR)=52.963 E(VDW )=1850.335 E(ELEC)=-27474.024 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=52.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21769.517 grad(E)=1.548 E(BOND)=693.372 E(ANGL)=222.456 | | E(DIHE)=2831.177 E(IMPR)=53.385 E(VDW )=1853.308 E(ELEC)=-27480.299 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=53.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21769.834 grad(E)=1.036 E(BOND)=692.767 E(ANGL)=222.386 | | E(DIHE)=2831.216 E(IMPR)=52.751 E(VDW )=1852.397 E(ELEC)=-27478.411 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=53.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21771.960 grad(E)=0.754 E(BOND)=693.661 E(ANGL)=222.272 | | E(DIHE)=2831.131 E(IMPR)=52.263 E(VDW )=1854.365 E(ELEC)=-27482.794 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=53.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21772.098 grad(E)=0.942 E(BOND)=694.089 E(ANGL)=222.319 | | E(DIHE)=2831.114 E(IMPR)=52.410 E(VDW )=1855.026 E(ELEC)=-27484.229 | | E(HARM)=0.000 E(CDIH)=4.052 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21774.205 grad(E)=0.871 E(BOND)=694.139 E(ANGL)=221.650 | | E(DIHE)=2830.978 E(IMPR)=52.191 E(VDW )=1857.208 E(ELEC)=-27487.662 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=53.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21774.242 grad(E)=0.993 E(BOND)=694.214 E(ANGL)=221.594 | | E(DIHE)=2830.960 E(IMPR)=52.313 E(VDW )=1857.546 E(ELEC)=-27488.180 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=53.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.089 grad(E)=0.995 E(BOND)=693.266 E(ANGL)=220.859 | | E(DIHE)=2830.884 E(IMPR)=52.332 E(VDW )=1860.127 E(ELEC)=-27490.950 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=53.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21776.126 grad(E)=0.866 E(BOND)=693.330 E(ANGL)=220.913 | | E(DIHE)=2830.890 E(IMPR)=52.168 E(VDW )=1859.806 E(ELEC)=-27490.614 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=53.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.099 grad(E)=0.599 E(BOND)=691.985 E(ANGL)=220.677 | | E(DIHE)=2830.790 E(IMPR)=51.997 E(VDW )=1861.583 E(ELEC)=-27492.502 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=53.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21778.433 grad(E)=0.805 E(BOND)=691.454 E(ANGL)=220.723 | | E(DIHE)=2830.744 E(IMPR)=52.224 E(VDW )=1862.701 E(ELEC)=-27493.655 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=53.292 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21779.984 grad(E)=1.246 E(BOND)=691.001 E(ANGL)=221.183 | | E(DIHE)=2830.543 E(IMPR)=52.796 E(VDW )=1865.264 E(ELEC)=-27498.203 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=53.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21780.067 grad(E)=1.006 E(BOND)=691.006 E(ANGL)=221.040 | | E(DIHE)=2830.576 E(IMPR)=52.475 E(VDW )=1864.784 E(ELEC)=-27497.367 | | E(HARM)=0.000 E(CDIH)=4.106 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.447 grad(E)=0.880 E(BOND)=691.002 E(ANGL)=221.617 | | E(DIHE)=2830.407 E(IMPR)=52.333 E(VDW )=1866.980 E(ELEC)=-27501.248 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=53.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21781.481 grad(E)=0.750 E(BOND)=690.958 E(ANGL)=221.507 | | E(DIHE)=2830.428 E(IMPR)=52.217 E(VDW )=1866.679 E(ELEC)=-27500.726 | | E(HARM)=0.000 E(CDIH)=4.155 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.676 grad(E)=0.572 E(BOND)=690.562 E(ANGL)=221.457 | | E(DIHE)=2830.367 E(IMPR)=52.005 E(VDW )=1867.776 E(ELEC)=-27502.256 | | E(HARM)=0.000 E(CDIH)=4.161 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.108 grad(E)=0.869 E(BOND)=690.366 E(ANGL)=221.555 | | E(DIHE)=2830.317 E(IMPR)=52.191 E(VDW )=1868.964 E(ELEC)=-27503.881 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=53.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.292 grad(E)=1.153 E(BOND)=690.294 E(ANGL)=221.407 | | E(DIHE)=2830.316 E(IMPR)=52.343 E(VDW )=1871.330 E(ELEC)=-27507.262 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=53.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21784.386 grad(E)=0.886 E(BOND)=690.252 E(ANGL)=221.396 | | E(DIHE)=2830.314 E(IMPR)=52.075 E(VDW )=1870.817 E(ELEC)=-27506.541 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=53.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.037 grad(E)=0.595 E(BOND)=690.496 E(ANGL)=221.048 | | E(DIHE)=2830.342 E(IMPR)=51.847 E(VDW )=1872.751 E(ELEC)=-27509.739 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=53.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21786.190 grad(E)=0.753 E(BOND)=690.740 E(ANGL)=220.992 | | E(DIHE)=2830.362 E(IMPR)=52.015 E(VDW )=1873.560 E(ELEC)=-27511.049 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=53.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21787.843 grad(E)=0.532 E(BOND)=691.962 E(ANGL)=220.944 | | E(DIHE)=2830.251 E(IMPR)=51.960 E(VDW )=1875.547 E(ELEC)=-27515.654 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=52.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21787.966 grad(E)=0.670 E(BOND)=692.542 E(ANGL)=221.026 | | E(DIHE)=2830.223 E(IMPR)=52.128 E(VDW )=1876.268 E(ELEC)=-27517.290 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=52.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21789.570 grad(E)=0.692 E(BOND)=693.358 E(ANGL)=221.311 | | E(DIHE)=2830.112 E(IMPR)=52.162 E(VDW )=1878.655 E(ELEC)=-27522.123 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=52.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21789.603 grad(E)=0.800 E(BOND)=693.573 E(ANGL)=221.403 | | E(DIHE)=2830.095 E(IMPR)=52.264 E(VDW )=1879.059 E(ELEC)=-27522.926 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=52.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21790.226 grad(E)=1.350 E(BOND)=694.240 E(ANGL)=221.516 | | E(DIHE)=2830.009 E(IMPR)=52.888 E(VDW )=1881.951 E(ELEC)=-27527.550 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=52.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21790.614 grad(E)=0.776 E(BOND)=693.894 E(ANGL)=221.412 | | E(DIHE)=2830.039 E(IMPR)=52.195 E(VDW )=1880.834 E(ELEC)=-27525.785 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=52.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.957 grad(E)=0.553 E(BOND)=693.818 E(ANGL)=221.094 | | E(DIHE)=2830.015 E(IMPR)=51.954 E(VDW )=1882.472 E(ELEC)=-27528.029 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=52.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21792.222 grad(E)=0.766 E(BOND)=693.959 E(ANGL)=221.010 | | E(DIHE)=2830.003 E(IMPR)=52.081 E(VDW )=1883.612 E(ELEC)=-27529.559 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=52.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21793.432 grad(E)=1.076 E(BOND)=694.030 E(ANGL)=220.959 | | E(DIHE)=2829.713 E(IMPR)=52.460 E(VDW )=1886.342 E(ELEC)=-27533.646 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=52.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21793.497 grad(E)=0.866 E(BOND)=693.965 E(ANGL)=220.932 | | E(DIHE)=2829.764 E(IMPR)=52.201 E(VDW )=1885.831 E(ELEC)=-27532.893 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=52.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.838 grad(E)=0.712 E(BOND)=693.945 E(ANGL)=221.199 | | E(DIHE)=2829.556 E(IMPR)=52.072 E(VDW )=1888.149 E(ELEC)=-27536.519 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=52.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21794.842 grad(E)=0.749 E(BOND)=693.960 E(ANGL)=221.224 | | E(DIHE)=2829.546 E(IMPR)=52.105 E(VDW )=1888.277 E(ELEC)=-27536.716 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=52.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.936 grad(E)=0.720 E(BOND)=693.754 E(ANGL)=221.457 | | E(DIHE)=2829.525 E(IMPR)=51.977 E(VDW )=1890.132 E(ELEC)=-27539.520 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=52.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.944 grad(E)=0.783 E(BOND)=693.753 E(ANGL)=221.490 | | E(DIHE)=2829.524 E(IMPR)=52.025 E(VDW )=1890.304 E(ELEC)=-27539.776 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=52.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.034 grad(E)=0.693 E(BOND)=693.381 E(ANGL)=221.577 | | E(DIHE)=2829.498 E(IMPR)=51.883 E(VDW )=1892.340 E(ELEC)=-27542.376 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=52.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.034 grad(E)=0.685 E(BOND)=693.383 E(ANGL)=221.574 | | E(DIHE)=2829.498 E(IMPR)=51.877 E(VDW )=1892.317 E(ELEC)=-27542.347 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=52.473 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.171 grad(E)=0.471 E(BOND)=692.950 E(ANGL)=221.319 | | E(DIHE)=2829.446 E(IMPR)=51.652 E(VDW )=1893.748 E(ELEC)=-27543.923 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=52.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21798.343 grad(E)=0.627 E(BOND)=692.836 E(ANGL)=221.266 | | E(DIHE)=2829.424 E(IMPR)=51.745 E(VDW )=1894.573 E(ELEC)=-27544.815 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=52.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21799.701 grad(E)=0.517 E(BOND)=692.561 E(ANGL)=221.038 | | E(DIHE)=2829.436 E(IMPR)=51.405 E(VDW )=1896.462 E(ELEC)=-27547.303 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=52.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21799.786 grad(E)=0.651 E(BOND)=692.594 E(ANGL)=221.039 | | E(DIHE)=2829.445 E(IMPR)=51.428 E(VDW )=1897.075 E(ELEC)=-27548.095 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=52.509 | | 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= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-21800.574 grad(E)=1.265 E(BOND)=692.970 E(ANGL)=221.179 | | E(DIHE)=2829.433 E(IMPR)=51.944 E(VDW )=1899.649 E(ELEC)=-27552.532 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=52.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21800.779 grad(E)=0.848 E(BOND)=692.764 E(ANGL)=221.076 | | E(DIHE)=2829.433 E(IMPR)=51.497 E(VDW )=1898.838 E(ELEC)=-27551.151 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=52.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21801.859 grad(E)=0.591 E(BOND)=693.226 E(ANGL)=221.190 | | E(DIHE)=2829.351 E(IMPR)=51.340 E(VDW )=1900.579 E(ELEC)=-27554.348 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=52.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21801.868 grad(E)=0.643 E(BOND)=693.292 E(ANGL)=221.215 | | E(DIHE)=2829.344 E(IMPR)=51.381 E(VDW )=1900.749 E(ELEC)=-27554.657 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=52.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21802.809 grad(E)=0.475 E(BOND)=693.344 E(ANGL)=220.980 | | E(DIHE)=2829.234 E(IMPR)=51.257 E(VDW )=1901.814 E(ELEC)=-27556.301 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=52.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-21803.155 grad(E)=0.696 E(BOND)=693.584 E(ANGL)=220.865 | | E(DIHE)=2829.127 E(IMPR)=51.424 E(VDW )=1902.976 E(ELEC)=-27558.065 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=52.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21803.859 grad(E)=1.102 E(BOND)=693.965 E(ANGL)=220.626 | | E(DIHE)=2828.989 E(IMPR)=51.709 E(VDW )=1905.094 E(ELEC)=-27561.308 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=52.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21804.041 grad(E)=0.727 E(BOND)=693.780 E(ANGL)=220.651 | | E(DIHE)=2829.030 E(IMPR)=51.350 E(VDW )=1904.428 E(ELEC)=-27560.301 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=52.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21805.069 grad(E)=0.538 E(BOND)=694.028 E(ANGL)=220.580 | | E(DIHE)=2828.973 E(IMPR)=51.127 E(VDW )=1905.899 E(ELEC)=-27562.737 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21805.096 grad(E)=0.623 E(BOND)=694.119 E(ANGL)=220.593 | | E(DIHE)=2828.965 E(IMPR)=51.176 E(VDW )=1906.184 E(ELEC)=-27563.201 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=52.870 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21806.123 grad(E)=0.508 E(BOND)=694.618 E(ANGL)=220.748 | | E(DIHE)=2828.886 E(IMPR)=51.043 E(VDW )=1907.454 E(ELEC)=-27565.913 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=52.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21806.234 grad(E)=0.681 E(BOND)=694.940 E(ANGL)=220.883 | | E(DIHE)=2828.855 E(IMPR)=51.160 E(VDW )=1908.039 E(ELEC)=-27567.143 | | E(HARM)=0.000 E(CDIH)=4.140 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21807.148 grad(E)=0.861 E(BOND)=695.357 E(ANGL)=221.088 | | E(DIHE)=2828.725 E(IMPR)=51.395 E(VDW )=1909.947 E(ELEC)=-27570.700 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=52.927 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21807.185 grad(E)=0.711 E(BOND)=695.254 E(ANGL)=221.032 | | E(DIHE)=2828.745 E(IMPR)=51.233 E(VDW )=1909.630 E(ELEC)=-27570.116 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=52.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21808.356 grad(E)=0.505 E(BOND)=694.802 E(ANGL)=220.905 | | E(DIHE)=2828.653 E(IMPR)=51.131 E(VDW )=1911.252 E(ELEC)=-27572.190 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=52.959 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21808.423 grad(E)=0.619 E(BOND)=694.749 E(ANGL)=220.920 | | E(DIHE)=2828.629 E(IMPR)=51.232 E(VDW )=1911.749 E(ELEC)=-27572.812 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=52.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21809.239 grad(E)=0.865 E(BOND)=693.752 E(ANGL)=220.635 | | E(DIHE)=2828.450 E(IMPR)=51.491 E(VDW )=1913.364 E(ELEC)=-27574.037 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=52.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21809.254 grad(E)=0.759 E(BOND)=693.847 E(ANGL)=220.655 | | E(DIHE)=2828.471 E(IMPR)=51.389 E(VDW )=1913.170 E(ELEC)=-27573.892 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=52.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21810.124 grad(E)=0.546 E(BOND)=693.225 E(ANGL)=220.562 | | E(DIHE)=2828.266 E(IMPR)=51.328 E(VDW )=1914.586 E(ELEC)=-27575.160 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=52.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21810.126 grad(E)=0.571 E(BOND)=693.204 E(ANGL)=220.563 | | E(DIHE)=2828.256 E(IMPR)=51.349 E(VDW )=1914.658 E(ELEC)=-27575.223 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=52.949 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21810.876 grad(E)=0.434 E(BOND)=693.248 E(ANGL)=220.720 | | E(DIHE)=2828.160 E(IMPR)=51.277 E(VDW )=1915.456 E(ELEC)=-27576.761 | | E(HARM)=0.000 E(CDIH)=4.099 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21811.161 grad(E)=0.654 E(BOND)=693.463 E(ANGL)=221.009 | | E(DIHE)=2828.058 E(IMPR)=51.429 E(VDW )=1916.350 E(ELEC)=-27578.454 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=52.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21811.672 grad(E)=1.020 E(BOND)=694.051 E(ANGL)=221.610 | | E(DIHE)=2827.900 E(IMPR)=51.605 E(VDW )=1917.994 E(ELEC)=-27581.804 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=52.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21811.848 grad(E)=0.640 E(BOND)=693.797 E(ANGL)=221.373 | | E(DIHE)=2827.951 E(IMPR)=51.300 E(VDW )=1917.437 E(ELEC)=-27580.681 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=52.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21812.733 grad(E)=0.436 E(BOND)=693.756 E(ANGL)=221.457 | | E(DIHE)=2827.832 E(IMPR)=51.036 E(VDW )=1918.502 E(ELEC)=-27582.313 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=52.872 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21812.877 grad(E)=0.574 E(BOND)=693.842 E(ANGL)=221.578 | | E(DIHE)=2827.764 E(IMPR)=51.057 E(VDW )=1919.144 E(ELEC)=-27583.279 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=52.871 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21813.837 grad(E)=0.486 E(BOND)=693.690 E(ANGL)=221.314 | | E(DIHE)=2827.674 E(IMPR)=50.864 E(VDW )=1920.440 E(ELEC)=-27584.861 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=52.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21813.860 grad(E)=0.563 E(BOND)=693.703 E(ANGL)=221.291 | | E(DIHE)=2827.659 E(IMPR)=50.905 E(VDW )=1920.674 E(ELEC)=-27585.141 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=52.906 | | E(COUP)=0.000 E(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 =-21814.756 grad(E)=0.715 E(BOND)=694.259 E(ANGL)=220.999 | | E(DIHE)=2827.581 E(IMPR)=50.983 E(VDW )=1922.042 E(ELEC)=-27587.667 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=52.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21814.759 grad(E)=0.678 E(BOND)=694.217 E(ANGL)=221.005 | | E(DIHE)=2827.585 E(IMPR)=50.955 E(VDW )=1921.972 E(ELEC)=-27587.538 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=52.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21815.243 grad(E)=0.892 E(BOND)=695.065 E(ANGL)=220.975 | | E(DIHE)=2827.485 E(IMPR)=51.180 E(VDW )=1923.394 E(ELEC)=-27590.386 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=52.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21815.374 grad(E)=0.575 E(BOND)=694.755 E(ANGL)=220.954 | | E(DIHE)=2827.515 E(IMPR)=50.907 E(VDW )=1922.941 E(ELEC)=-27589.489 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=52.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21816.048 grad(E)=0.411 E(BOND)=695.027 E(ANGL)=220.944 | | E(DIHE)=2827.415 E(IMPR)=50.867 E(VDW )=1923.686 E(ELEC)=-27591.030 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=52.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-21816.275 grad(E)=0.587 E(BOND)=695.446 E(ANGL)=221.019 | | E(DIHE)=2827.319 E(IMPR)=51.025 E(VDW )=1924.447 E(ELEC)=-27592.580 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=52.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21816.742 grad(E)=0.904 E(BOND)=695.622 E(ANGL)=220.968 | | E(DIHE)=2827.145 E(IMPR)=51.375 E(VDW )=1925.922 E(ELEC)=-27594.800 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=52.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21816.882 grad(E)=0.583 E(BOND)=695.516 E(ANGL)=220.954 | | E(DIHE)=2827.200 E(IMPR)=51.058 E(VDW )=1925.439 E(ELEC)=-27594.081 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=52.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21817.655 grad(E)=0.435 E(BOND)=695.189 E(ANGL)=220.786 | | E(DIHE)=2827.097 E(IMPR)=51.012 E(VDW )=1926.294 E(ELEC)=-27595.020 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=52.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21817.719 grad(E)=0.558 E(BOND)=695.128 E(ANGL)=220.765 | | E(DIHE)=2827.060 E(IMPR)=51.105 E(VDW )=1926.625 E(ELEC)=-27595.376 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21818.389 grad(E)=0.688 E(BOND)=694.708 E(ANGL)=220.805 | | E(DIHE)=2826.888 E(IMPR)=51.300 E(VDW )=1927.650 E(ELEC)=-27596.665 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=52.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21818.399 grad(E)=0.611 E(BOND)=694.737 E(ANGL)=220.790 | | E(DIHE)=2826.906 E(IMPR)=51.227 E(VDW )=1927.538 E(ELEC)=-27596.527 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=52.822 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21819.066 grad(E)=0.539 E(BOND)=694.483 E(ANGL)=221.023 | | E(DIHE)=2826.799 E(IMPR)=51.277 E(VDW )=1928.447 E(ELEC)=-27597.996 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=52.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21819.066 grad(E)=0.529 E(BOND)=694.485 E(ANGL)=221.017 | | E(DIHE)=2826.801 E(IMPR)=51.269 E(VDW )=1928.431 E(ELEC)=-27597.970 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=52.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21819.755 grad(E)=0.377 E(BOND)=694.388 E(ANGL)=221.175 | | E(DIHE)=2826.719 E(IMPR)=51.183 E(VDW )=1929.082 E(ELEC)=-27599.182 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=52.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21819.866 grad(E)=0.510 E(BOND)=694.415 E(ANGL)=221.320 | | E(DIHE)=2826.674 E(IMPR)=51.277 E(VDW )=1929.472 E(ELEC)=-27599.895 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=52.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21820.356 grad(E)=0.863 E(BOND)=694.242 E(ANGL)=221.188 | | E(DIHE)=2826.580 E(IMPR)=51.479 E(VDW )=1930.282 E(ELEC)=-27600.929 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=52.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21820.418 grad(E)=0.636 E(BOND)=694.249 E(ANGL)=221.196 | | E(DIHE)=2826.602 E(IMPR)=51.311 E(VDW )=1930.077 E(ELEC)=-27600.671 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=52.716 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21821.016 grad(E)=0.433 E(BOND)=694.115 E(ANGL)=221.021 | | E(DIHE)=2826.561 E(IMPR)=51.093 E(VDW )=1930.633 E(ELEC)=-27601.212 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=52.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21821.020 grad(E)=0.467 E(BOND)=694.114 E(ANGL)=221.012 | | E(DIHE)=2826.558 E(IMPR)=51.102 E(VDW )=1930.683 E(ELEC)=-27601.260 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=52.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21821.542 grad(E)=0.342 E(BOND)=693.977 E(ANGL)=220.880 | | E(DIHE)=2826.548 E(IMPR)=50.989 E(VDW )=1931.000 E(ELEC)=-27601.710 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=52.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0003 ----------------------- | Etotal =-21821.865 grad(E)=0.468 E(BOND)=693.951 E(ANGL)=220.796 | | E(DIHE)=2826.540 E(IMPR)=50.964 E(VDW )=1931.526 E(ELEC)=-27602.436 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=52.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21822.413 grad(E)=0.753 E(BOND)=694.674 E(ANGL)=221.037 | | E(DIHE)=2826.425 E(IMPR)=51.239 E(VDW )=1932.427 E(ELEC)=-27605.031 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=52.623 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21822.490 grad(E)=0.545 E(BOND)=694.431 E(ANGL)=220.939 | | E(DIHE)=2826.452 E(IMPR)=51.051 E(VDW )=1932.189 E(ELEC)=-27604.359 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=52.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21822.987 grad(E)=0.628 E(BOND)=695.047 E(ANGL)=221.134 | | E(DIHE)=2826.338 E(IMPR)=51.183 E(VDW )=1932.832 E(ELEC)=-27606.308 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=52.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21823.009 grad(E)=0.516 E(BOND)=694.921 E(ANGL)=221.087 | | E(DIHE)=2826.357 E(IMPR)=51.094 E(VDW )=1932.721 E(ELEC)=-27605.978 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=52.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21823.598 grad(E)=0.408 E(BOND)=695.137 E(ANGL)=220.944 | | E(DIHE)=2826.241 E(IMPR)=51.181 E(VDW )=1933.107 E(ELEC)=-27606.949 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=52.573 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21823.640 grad(E)=0.517 E(BOND)=695.251 E(ANGL)=220.920 | | E(DIHE)=2826.203 E(IMPR)=51.299 E(VDW )=1933.243 E(ELEC)=-27607.280 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=52.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21824.169 grad(E)=0.627 E(BOND)=695.297 E(ANGL)=220.514 | | E(DIHE)=2826.166 E(IMPR)=51.304 E(VDW )=1933.707 E(ELEC)=-27607.846 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=52.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21824.182 grad(E)=0.539 E(BOND)=695.272 E(ANGL)=220.557 | | E(DIHE)=2826.171 E(IMPR)=51.252 E(VDW )=1933.643 E(ELEC)=-27607.771 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=52.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21824.710 grad(E)=0.496 E(BOND)=695.314 E(ANGL)=220.267 | | E(DIHE)=2826.179 E(IMPR)=51.089 E(VDW )=1933.996 E(ELEC)=-27608.260 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=52.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21824.710 grad(E)=0.483 E(BOND)=695.309 E(ANGL)=220.272 | | E(DIHE)=2826.178 E(IMPR)=51.084 E(VDW )=1933.986 E(ELEC)=-27608.247 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=52.509 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.217 grad(E)=0.445 E(BOND)=695.408 E(ANGL)=220.313 | | E(DIHE)=2826.128 E(IMPR)=50.947 E(VDW )=1934.269 E(ELEC)=-27609.023 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=52.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21825.241 grad(E)=0.546 E(BOND)=695.462 E(ANGL)=220.341 | | E(DIHE)=2826.116 E(IMPR)=50.971 E(VDW )=1934.346 E(ELEC)=-27609.230 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=52.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.683 grad(E)=0.564 E(BOND)=695.663 E(ANGL)=220.611 | | E(DIHE)=2826.045 E(IMPR)=50.882 E(VDW )=1934.708 E(ELEC)=-27610.381 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=52.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21825.696 grad(E)=0.478 E(BOND)=695.621 E(ANGL)=220.564 | | E(DIHE)=2826.054 E(IMPR)=50.843 E(VDW )=1934.656 E(ELEC)=-27610.217 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=52.564 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21826.219 grad(E)=0.325 E(BOND)=695.488 E(ANGL)=220.602 | | E(DIHE)=2826.015 E(IMPR)=50.731 E(VDW )=1934.897 E(ELEC)=-27610.731 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=52.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21826.414 grad(E)=0.423 E(BOND)=695.475 E(ANGL)=220.736 | | E(DIHE)=2825.976 E(IMPR)=50.735 E(VDW )=1935.168 E(ELEC)=-27611.287 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=52.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-21827.040 grad(E)=0.450 E(BOND)=694.872 E(ANGL)=220.191 | | E(DIHE)=2825.840 E(IMPR)=50.920 E(VDW )=1935.449 E(ELEC)=-27611.113 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=52.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21827.048 grad(E)=0.502 E(BOND)=694.820 E(ANGL)=220.136 | | E(DIHE)=2825.823 E(IMPR)=50.971 E(VDW )=1935.486 E(ELEC)=-27611.090 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=52.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21827.231 grad(E)=0.912 E(BOND)=694.614 E(ANGL)=219.901 | | E(DIHE)=2825.680 E(IMPR)=51.324 E(VDW )=1935.724 E(ELEC)=-27611.320 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=52.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21827.418 grad(E)=0.496 E(BOND)=694.660 E(ANGL)=219.975 | | E(DIHE)=2825.738 E(IMPR)=50.986 E(VDW )=1935.622 E(ELEC)=-27611.227 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=52.648 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21827.905 grad(E)=0.345 E(BOND)=694.786 E(ANGL)=220.052 | | E(DIHE)=2825.688 E(IMPR)=50.889 E(VDW )=1935.705 E(ELEC)=-27611.864 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=52.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21827.969 grad(E)=0.452 E(BOND)=694.903 E(ANGL)=220.127 | | E(DIHE)=2825.664 E(IMPR)=50.932 E(VDW )=1935.751 E(ELEC)=-27612.193 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=52.659 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21828.416 grad(E)=0.508 E(BOND)=695.371 E(ANGL)=220.343 | | E(DIHE)=2825.586 E(IMPR)=50.958 E(VDW )=1935.862 E(ELEC)=-27613.364 | | E(HARM)=0.000 E(CDIH)=4.182 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21828.416 grad(E)=0.496 E(BOND)=695.358 E(ANGL)=220.336 | | E(DIHE)=2825.588 E(IMPR)=50.951 E(VDW )=1935.859 E(ELEC)=-27613.336 | | E(HARM)=0.000 E(CDIH)=4.182 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21828.801 grad(E)=0.506 E(BOND)=695.621 E(ANGL)=220.403 | | E(DIHE)=2825.526 E(IMPR)=51.037 E(VDW )=1936.017 E(ELEC)=-27614.195 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=52.618 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21828.808 grad(E)=0.442 E(BOND)=695.578 E(ANGL)=220.388 | | E(DIHE)=2825.533 E(IMPR)=50.991 E(VDW )=1935.996 E(ELEC)=-27614.089 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=52.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21829.260 grad(E)=0.311 E(BOND)=695.522 E(ANGL)=220.239 | | E(DIHE)=2825.531 E(IMPR)=50.988 E(VDW )=1936.098 E(ELEC)=-27614.395 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=52.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21829.350 grad(E)=0.426 E(BOND)=695.550 E(ANGL)=220.183 | | E(DIHE)=2825.533 E(IMPR)=51.081 E(VDW )=1936.173 E(ELEC)=-27614.604 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=52.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21829.734 grad(E)=0.586 E(BOND)=695.580 E(ANGL)=219.957 | | E(DIHE)=2825.528 E(IMPR)=51.310 E(VDW )=1936.361 E(ELEC)=-27615.117 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=52.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21829.752 grad(E)=0.482 E(BOND)=695.558 E(ANGL)=219.986 | | E(DIHE)=2825.528 E(IMPR)=51.217 E(VDW )=1936.328 E(ELEC)=-27615.029 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=52.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.235 grad(E)=0.341 E(BOND)=695.795 E(ANGL)=219.942 | | E(DIHE)=2825.499 E(IMPR)=51.232 E(VDW )=1936.433 E(ELEC)=-27615.730 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=52.431 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21830.256 grad(E)=0.409 E(BOND)=695.883 E(ANGL)=219.949 | | E(DIHE)=2825.492 E(IMPR)=51.286 E(VDW )=1936.461 E(ELEC)=-27615.907 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=52.415 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.733 grad(E)=0.333 E(BOND)=696.035 E(ANGL)=220.149 | | E(DIHE)=2825.520 E(IMPR)=51.177 E(VDW )=1936.455 E(ELEC)=-27616.629 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=52.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21830.797 grad(E)=0.456 E(BOND)=696.178 E(ANGL)=220.292 | | E(DIHE)=2825.537 E(IMPR)=51.198 E(VDW )=1936.455 E(ELEC)=-27617.009 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=52.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21830.876 grad(E)=0.879 E(BOND)=696.080 E(ANGL)=220.382 | | E(DIHE)=2825.572 E(IMPR)=51.480 E(VDW )=1936.374 E(ELEC)=-27617.287 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=52.328 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21831.090 grad(E)=0.432 E(BOND)=696.087 E(ANGL)=220.317 | | E(DIHE)=2825.555 E(IMPR)=51.168 E(VDW )=1936.408 E(ELEC)=-27617.161 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=52.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21831.450 grad(E)=0.308 E(BOND)=695.731 E(ANGL)=220.172 | | E(DIHE)=2825.563 E(IMPR)=51.103 E(VDW )=1936.349 E(ELEC)=-27616.875 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=52.322 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21831.503 grad(E)=0.409 E(BOND)=695.572 E(ANGL)=220.116 | | E(DIHE)=2825.569 E(IMPR)=51.144 E(VDW )=1936.318 E(ELEC)=-27616.715 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=52.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21831.908 grad(E)=0.428 E(BOND)=695.133 E(ANGL)=220.021 | | E(DIHE)=2825.588 E(IMPR)=51.089 E(VDW )=1936.168 E(ELEC)=-27616.349 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=52.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21831.912 grad(E)=0.470 E(BOND)=695.096 E(ANGL)=220.017 | | E(DIHE)=2825.591 E(IMPR)=51.105 E(VDW )=1936.153 E(ELEC)=-27616.310 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=52.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21832.221 grad(E)=0.538 E(BOND)=694.918 E(ANGL)=220.089 | | E(DIHE)=2825.613 E(IMPR)=51.194 E(VDW )=1935.950 E(ELEC)=-27616.365 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=52.209 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21832.241 grad(E)=0.427 E(BOND)=694.940 E(ANGL)=220.066 | | E(DIHE)=2825.608 E(IMPR)=51.121 E(VDW )=1935.989 E(ELEC)=-27616.355 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=52.219 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.866 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.800 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.766 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.216 E(NOE)= 2.331 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 3 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 3 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 17 GLN HA set-j-atoms 17 GLN HB2 R= 2.946 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.146 E(NOE)= 1.066 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.940 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.140 E(NOE)= 0.986 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.951 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.151 E(NOE)= 1.147 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.998 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.138 E(NOE)= 0.946 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.973 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.866 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.218 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.427 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.187 E(NOE)= 1.743 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.800 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.211 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.365 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.155 E(NOE)= 1.197 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.860 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.701 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.634 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 134 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.516 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.234 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.698 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.451 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.181 E(NOE)= 1.630 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.766 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.216 E(NOE)= 2.331 ========== spectrum 1 restraint 216 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.412 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.142 E(NOE)= 1.009 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.187 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.197 E(NOE)= 1.946 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.064 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.155 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.895 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.185 E(NOE)= 1.713 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.484 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.124 E(NOE)= 0.764 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.833 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.405 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.639 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.538 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.118 E(NOE)= 0.691 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.897 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.137 E(NOE)= 0.936 ========== spectrum 1 restraint 1381 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.723 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.153 E(NOE)= 1.178 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 35 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 35 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 35.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.267915E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.608 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.608365 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 74 N | 74 CA ) 1.405 1.458 -0.053 0.699 250.000 ( 97 N | 97 CA ) 1.408 1.458 -0.050 0.629 250.000 ( 102 CG | 102 CD ) 1.572 1.520 0.052 0.688 250.000 ( 111 CG | 111 CD ) 1.466 1.520 -0.054 0.737 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187375E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CA | 17 CB | 17 HB2 ) 104.269 109.283 -5.015 0.383 50.000 ( 30 HN | 30 N | 30 CA ) 114.069 119.237 -5.167 0.407 50.000 ( 31 HN | 31 N | 31 CA ) 113.380 119.237 -5.857 0.522 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.290 109.283 -5.993 0.547 50.000 ( 30 C | 31 N | 31 HN ) 124.324 119.249 5.075 0.392 50.000 ( 38 CA | 38 CB | 38 HB2 ) 103.600 109.283 -5.683 0.492 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.595 108.693 5.902 0.531 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.361 109.500 -6.139 0.574 50.000 ( 74 CD | 74 CE | 74 HE2 ) 101.083 108.724 -7.640 0.889 50.000 ( 80 HN | 80 N | 80 CA ) 113.332 119.237 -5.905 0.531 50.000 ( 97 HN | 97 N | 97 CA ) 113.958 119.237 -5.279 0.424 50.000 ( 98 HA | 98 CA | 98 C ) 114.884 108.991 5.893 0.529 50.000 ( 100 N | 100 CA | 100 HA ) 102.831 108.051 -5.220 0.415 50.000 ( 102 CG | 102 CD | 102 CE ) 116.673 111.312 5.361 2.189 250.000 ( 102 CE | 102 NZ | 102 HZ2 ) 115.502 109.469 6.033 0.554 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.257 109.283 -5.027 0.385 50.000 ( 111 N | 111 CA | 111 C ) 105.743 111.140 -5.397 2.218 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.516 109.283 -6.767 0.698 50.000 ( 123 CB | 123 CG | 123 HG ) 101.215 109.249 -8.034 0.983 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.012 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01155 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -171.093 180.000 -8.907 2.416 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 173.283 180.000 6.717 1.375 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 174.709 180.000 5.291 0.853 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.477 180.000 -5.523 0.929 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 174.035 180.000 5.965 1.084 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.700 180.000 -5.300 0.856 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.722 180.000 5.278 0.849 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.704 180.000 6.296 1.208 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.856 180.000 -5.144 0.806 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.487 180.000 5.513 0.926 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 174.026 180.000 5.974 1.087 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.892 180.000 -6.108 1.136 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.790 180.000 7.210 1.583 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.113 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11287 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5959 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5959 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 197442 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4480.523 grad(E)=2.396 E(BOND)=59.529 E(ANGL)=169.980 | | E(DIHE)=565.122 E(IMPR)=51.121 E(VDW )=-538.321 E(ELEC)=-4844.344 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=52.219 | | 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 | ------------------------------------------------------------------------------- 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 5959 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_16.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= 5959 current= 0 HEAP: maximum use= 2722910 current use= 822672 X-PLOR: total CPU time= 1091.9900 s X-PLOR: entry time at 01:14:36 11-Sep-04 X-PLOR: exit time at 01:32:48 11-Sep-04