XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:25:34 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_1.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -986.781 COOR>REMARK E-NOE_restraints: 35.6836 COOR>REMARK E-CDIH_restraints: 1.79023 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.204886E-02 COOR>REMARK RMS-CDIH_restraints: 0.398544 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 0 23 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:10-Sep-04 16:22:17 created by user: COOR>ATOM 1 HA MET 1 1.590 0.673 -1.937 1.00 0.00 COOR>ATOM 2 CB MET 1 3.500 0.487 -0.984 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:27 $ X-PLOR>!$RCSfile: waterrefine1.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 35.134000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.327000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.704000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.365000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.175000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.047000 X-PLOR>evaluate ($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= 2080(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 168(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2188(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 204(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2836(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2188(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 204(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2836(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2482(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3313(MAXA= 36000) NBOND= 2887(MAXB= 36000) NTHETA= 4059(MAXT= 36000) NGRP= 579(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3340(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3340(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 2854(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3502(MAXA= 36000) NBOND= 3013(MAXB= 36000) NTHETA= 4122(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3025(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3025(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3025(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3025(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3025(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3007(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 4173(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3145(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3793(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 739(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3277(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 567(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 4263(MAXT= 36000) NGRP= 783(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3316(MAXA= 36000) NBOND= 2889(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3430(MAXA= 36000) NBOND= 2965(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4078(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 4394(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4570(MAXA= 36000) NBOND= 3725(MAXB= 36000) NTHETA= 4478(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 788(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4484(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 4343(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4330(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 4398(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4978(MAXA= 36000) NBOND= 3997(MAXB= 36000) NTHETA= 4614(MAXT= 36000) NGRP= 1134(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4480(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4448(MAXT= 36000) NGRP= 968(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4480(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4448(MAXT= 36000) NGRP= 968(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4489(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4451(MAXT= 36000) NGRP= 971(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4489(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4451(MAXT= 36000) NGRP= 971(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4489(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4451(MAXT= 36000) NGRP= 971(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4489(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4451(MAXT= 36000) NGRP= 971(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4513(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 4459(MAXT= 36000) NGRP= 979(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5161(MAXA= 36000) NBOND= 4119(MAXB= 36000) NTHETA= 4675(MAXT= 36000) NGRP= 1195(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4612(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4492(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5260(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4502(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4718(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4502(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4718(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4867(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 4577(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5515(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 4793(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5014(MAXA= 36000) NBOND= 4021(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5173(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4679(MAXT= 36000) NGRP= 1199(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5821(MAXA= 36000) NBOND= 4559(MAXB= 36000) NTHETA= 4895(MAXT= 36000) NGRP= 1415(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4681(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4563(MAXB= 36000) NTHETA= 4897(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5356(MAXA= 36000) NBOND= 4249(MAXB= 36000) NTHETA= 4740(MAXT= 36000) NGRP= 1260(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6004(MAXA= 36000) NBOND= 4681(MAXB= 36000) NTHETA= 4956(MAXT= 36000) NGRP= 1476(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5572(MAXA= 36000) NBOND= 4393(MAXB= 36000) NTHETA= 4812(MAXT= 36000) NGRP= 1332(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6220(MAXA= 36000) NBOND= 4825(MAXB= 36000) NTHETA= 5028(MAXT= 36000) NGRP= 1548(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 4866(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6382(MAXA= 36000) NBOND= 4933(MAXB= 36000) NTHETA= 5082(MAXT= 36000) NGRP= 1602(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 4866(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6382(MAXA= 36000) NBOND= 4933(MAXB= 36000) NTHETA= 5082(MAXT= 36000) NGRP= 1602(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 4866(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6382(MAXA= 36000) NBOND= 4933(MAXB= 36000) NTHETA= 5082(MAXT= 36000) NGRP= 1602(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 4866(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6382(MAXA= 36000) NBOND= 4933(MAXB= 36000) NTHETA= 5082(MAXT= 36000) NGRP= 1602(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6415(MAXA= 36000) NBOND= 4955(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6415(MAXA= 36000) NBOND= 4955(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6415(MAXA= 36000) NBOND= 4955(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6415(MAXA= 36000) NBOND= 4955(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6415(MAXA= 36000) NBOND= 4955(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(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= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(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 5767 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 3 atoms have been selected out of 5767 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3807 atoms have been selected out of 5767 SELRPN: 3807 atoms have been selected out of 5767 SELRPN: 3807 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5767 SELRPN: 1960 atoms have been selected out of 5767 SELRPN: 1960 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11421 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14855 exclusions, 5050 interactions(1-4) and 9805 GB exclusions NBONDS: found 559008 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11197.098 grad(E)=14.104 E(BOND)=142.827 E(ANGL)=84.063 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1146.329 E(ELEC)=-13540.062 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11286.751 grad(E)=12.967 E(BOND)=146.957 E(ANGL)=90.176 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1138.075 E(ELEC)=-13631.704 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11439.866 grad(E)=12.322 E(BOND)=241.827 E(ANGL)=227.206 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1107.674 E(ELEC)=-13986.318 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11614.987 grad(E)=11.335 E(BOND)=372.902 E(ANGL)=145.945 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1086.430 E(ELEC)=-14190.009 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11692.633 grad(E)=11.611 E(BOND)=622.144 E(ANGL)=94.468 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1062.865 E(ELEC)=-14441.855 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11934.734 grad(E)=11.266 E(BOND)=665.820 E(ANGL)=97.003 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1068.931 E(ELEC)=-14736.234 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12091.237 grad(E)=12.754 E(BOND)=985.262 E(ANGL)=118.340 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1094.926 E(ELEC)=-15259.510 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12487.040 grad(E)=15.024 E(BOND)=823.193 E(ANGL)=181.778 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1154.542 E(ELEC)=-15616.299 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12487.145 grad(E)=14.904 E(BOND)=823.497 E(ANGL)=177.307 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1153.066 E(ELEC)=-15610.761 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12905.404 grad(E)=13.217 E(BOND)=789.857 E(ANGL)=170.789 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1210.666 E(ELEC)=-16046.461 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12906.450 grad(E)=12.998 E(BOND)=784.858 E(ANGL)=159.116 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1206.506 E(ELEC)=-16026.676 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13060.665 grad(E)=11.983 E(BOND)=536.609 E(ANGL)=136.927 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1191.878 E(ELEC)=-15895.824 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13069.682 grad(E)=11.316 E(BOND)=570.988 E(ANGL)=116.228 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1194.210 E(ELEC)=-15920.854 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13143.186 grad(E)=10.903 E(BOND)=479.990 E(ANGL)=98.166 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1189.815 E(ELEC)=-15880.902 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13167.658 grad(E)=11.287 E(BOND)=415.068 E(ANGL)=102.523 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1186.075 E(ELEC)=-15841.068 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-13233.747 grad(E)=11.798 E(BOND)=345.045 E(ANGL)=210.437 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1163.849 E(ELEC)=-15922.823 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-13240.672 grad(E)=11.238 E(BOND)=357.463 E(ANGL)=167.172 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1168.560 E(ELEC)=-15903.613 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13350.690 grad(E)=11.088 E(BOND)=314.298 E(ANGL)=163.479 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1156.857 E(ELEC)=-15955.070 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13462.275 grad(E)=12.116 E(BOND)=332.062 E(ANGL)=171.308 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1143.656 E(ELEC)=-16079.046 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559228 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13661.387 grad(E)=12.808 E(BOND)=508.710 E(ANGL)=143.376 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1111.871 E(ELEC)=-16395.089 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13663.182 grad(E)=12.538 E(BOND)=485.296 E(ANGL)=136.486 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1113.080 E(ELEC)=-16367.789 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13768.842 grad(E)=11.882 E(BOND)=767.559 E(ANGL)=132.034 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1073.903 E(ELEC)=-16712.083 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13800.987 grad(E)=10.933 E(BOND)=644.667 E(ANGL)=100.450 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1084.380 E(ELEC)=-16600.230 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13843.618 grad(E)=10.746 E(BOND)=598.839 E(ANGL)=102.807 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1080.367 E(ELEC)=-16595.376 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13868.755 grad(E)=11.008 E(BOND)=558.913 E(ANGL)=115.968 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1074.589 E(ELEC)=-16587.970 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13938.136 grad(E)=11.392 E(BOND)=439.796 E(ANGL)=121.131 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1079.217 E(ELEC)=-16548.025 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13938.155 grad(E)=11.422 E(BOND)=438.180 E(ANGL)=121.947 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1079.333 E(ELEC)=-16547.360 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14043.560 grad(E)=11.007 E(BOND)=399.074 E(ANGL)=125.564 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1099.201 E(ELEC)=-16637.144 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-14074.727 grad(E)=11.418 E(BOND)=404.597 E(ANGL)=152.311 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1128.369 E(ELEC)=-16729.749 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-14111.834 grad(E)=13.056 E(BOND)=427.078 E(ANGL)=171.241 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1154.216 E(ELEC)=-16834.115 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-14146.797 grad(E)=11.237 E(BOND)=407.678 E(ANGL)=122.865 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1141.403 E(ELEC)=-16788.489 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14240.345 grad(E)=10.724 E(BOND)=477.087 E(ANGL)=107.356 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1162.052 E(ELEC)=-16956.585 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14253.551 grad(E)=11.014 E(BOND)=541.534 E(ANGL)=114.584 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1177.000 E(ELEC)=-17056.413 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-14319.542 grad(E)=10.973 E(BOND)=629.174 E(ANGL)=112.562 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1201.722 E(ELEC)=-17232.745 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14320.387 grad(E)=11.060 E(BOND)=644.462 E(ANGL)=114.948 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1205.510 E(ELEC)=-17255.051 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559661 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-14417.870 grad(E)=10.936 E(BOND)=542.683 E(ANGL)=104.443 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1229.497 E(ELEC)=-17264.238 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-14431.973 grad(E)=11.522 E(BOND)=502.202 E(ANGL)=119.101 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1245.785 E(ELEC)=-17268.806 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14501.762 grad(E)=11.413 E(BOND)=467.113 E(ANGL)=164.845 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1298.038 E(ELEC)=-17401.504 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-14514.717 grad(E)=10.929 E(BOND)=465.638 E(ANGL)=133.808 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1281.146 E(ELEC)=-17365.053 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-14551.763 grad(E)=10.827 E(BOND)=438.184 E(ANGL)=117.291 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1277.996 E(ELEC)=-17354.980 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5767 X-PLOR> vector do (refx=x) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17301 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14855 exclusions, 5050 interactions(1-4) and 9805 GB exclusions NBONDS: found 559826 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 =-14551.763 grad(E)=10.827 E(BOND)=438.184 E(ANGL)=117.291 | | E(DIHE)=932.073 E(IMPR)=0.198 E(VDW )=1277.996 E(ELEC)=-17354.980 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14535.944 grad(E)=10.585 E(BOND)=431.278 E(ANGL)=116.545 | | E(DIHE)=932.004 E(IMPR)=26.710 E(VDW )=1276.105 E(ELEC)=-17355.934 | | E(HARM)=0.001 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=35.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14552.865 grad(E)=10.800 E(BOND)=437.470 E(ANGL)=117.214 | | E(DIHE)=932.066 E(IMPR)=0.198 E(VDW )=1277.803 E(ELEC)=-17355.077 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=35.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14531.217 grad(E)=10.704 E(BOND)=434.351 E(ANGL)=116.876 | | E(DIHE)=932.035 E(IMPR)=26.669 E(VDW )=1276.953 E(ELEC)=-17355.506 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=35.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.087 grad(E)=10.794 E(BOND)=437.326 E(ANGL)=117.198 | | E(DIHE)=932.065 E(IMPR)=0.198 E(VDW )=1277.764 E(ELEC)=-17355.097 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=35.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14528.943 grad(E)=10.761 E(BOND)=435.833 E(ANGL)=117.036 | | E(DIHE)=932.050 E(IMPR)=26.649 E(VDW )=1277.359 E(ELEC)=-17355.301 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=35.655 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.138 grad(E)=10.793 E(BOND)=437.293 E(ANGL)=117.195 | | E(DIHE)=932.064 E(IMPR)=0.198 E(VDW )=1277.755 E(ELEC)=-17355.101 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=35.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.826 grad(E)=10.789 E(BOND)=436.562 E(ANGL)=117.115 | | E(DIHE)=932.057 E(IMPR)=26.640 E(VDW )=1277.557 E(ELEC)=-17355.201 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=35.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.150 grad(E)=10.793 E(BOND)=437.285 E(ANGL)=117.194 | | E(DIHE)=932.064 E(IMPR)=0.198 E(VDW )=1277.753 E(ELEC)=-17355.103 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=35.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.272 grad(E)=10.803 E(BOND)=436.923 E(ANGL)=117.155 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.655 E(ELEC)=-17355.152 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.153 grad(E)=10.792 E(BOND)=437.283 E(ANGL)=117.194 | | E(DIHE)=932.064 E(IMPR)=0.198 E(VDW )=1277.753 E(ELEC)=-17355.103 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=35.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.431 grad(E)=10.786 E(BOND)=437.103 E(ANGL)=117.174 | | E(DIHE)=932.062 E(IMPR)=0.198 E(VDW )=1277.704 E(ELEC)=-17355.127 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=35.670 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.570 grad(E)=10.782 E(BOND)=437.013 E(ANGL)=117.164 | | E(DIHE)=932.062 E(IMPR)=0.198 E(VDW )=1277.679 E(ELEC)=-17355.140 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.640 grad(E)=10.780 E(BOND)=436.968 E(ANGL)=117.159 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.667 E(ELEC)=-17355.146 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.238 grad(E)=10.804 E(BOND)=436.946 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.661 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.640 grad(E)=10.780 E(BOND)=436.968 E(ANGL)=117.159 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.667 E(ELEC)=-17355.146 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.657 grad(E)=10.780 E(BOND)=436.957 E(ANGL)=117.158 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.664 E(ELEC)=-17355.147 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.666 grad(E)=10.780 E(BOND)=436.951 E(ANGL)=117.158 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.663 E(ELEC)=-17355.148 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.670 grad(E)=10.780 E(BOND)=436.949 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.670 grad(E)=10.780 E(BOND)=436.949 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.670 grad(E)=10.780 E(BOND)=436.949 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.671 grad(E)=10.780 E(BOND)=436.948 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.948 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17301 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14537.789 grad(E)=10.539 E(BOND)=430.087 E(ANGL)=116.416 | | E(DIHE)=931.992 E(IMPR)=26.726 E(VDW )=1275.767 E(ELEC)=-17356.105 | | E(HARM)=0.001 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=35.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14528.318 grad(E)=10.777 E(BOND)=436.241 E(ANGL)=117.081 | | E(DIHE)=932.054 E(IMPR)=26.644 E(VDW )=1277.469 E(ELEC)=-17355.246 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=35.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.247 grad(E)=10.804 E(BOND)=436.940 E(ANGL)=117.156 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.660 E(ELEC)=-17355.150 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14527.236 grad(E)=10.804 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=26.635 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25976 13.48561 16.38339 velocity [A/ps] : 0.00438 -0.00717 -0.00008 ang. mom. [amu A/ps] :-131145.98671 -2486.55906 185439.01067 kin. ener. [Kcal/mol] : 0.02433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25976 13.48561 16.38339 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)=-12838.287 E(kin)=1715.385 temperature=99.789 | | Etotal =-14553.672 grad(E)=10.780 E(BOND)=436.947 E(ANGL)=117.157 | | E(DIHE)=932.061 E(IMPR)=0.198 E(VDW )=1277.662 E(ELEC)=-17355.149 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=35.669 | | 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 559950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12608.688 E(kin)=1710.193 temperature=99.487 | | Etotal =-14318.880 grad(E)=14.871 E(BOND)=793.698 E(ANGL)=498.749 | | E(DIHE)=897.741 E(IMPR)=60.693 E(VDW )=827.266 E(ELEC)=-18162.751 | | E(HARM)=741.320 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=20.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12559.463 E(kin)=1690.986 temperature=98.369 | | Etotal =-14250.449 grad(E)=14.193 E(BOND)=695.061 E(ANGL)=427.850 | | E(DIHE)=906.215 E(IMPR)=47.446 E(VDW )=843.213 E(ELEC)=-17849.147 | | E(HARM)=653.400 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=20.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.396 E(kin)=127.673 temperature=7.427 | | Etotal =116.544 grad(E)=1.392 E(BOND)=67.734 E(ANGL)=85.179 | | E(DIHE)=9.458 E(IMPR)=12.661 E(VDW )=144.229 E(ELEC)=235.610 | | E(HARM)=299.790 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=6.325 | | 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 560705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12920.884 E(kin)=1758.253 temperature=102.282 | | Etotal =-14679.137 grad(E)=14.301 E(BOND)=668.596 E(ANGL)=551.966 | | E(DIHE)=876.928 E(IMPR)=79.881 E(VDW )=857.625 E(ELEC)=-18501.838 | | E(HARM)=765.632 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=17.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12767.574 E(kin)=1772.321 temperature=103.101 | | Etotal =-14539.895 grad(E)=13.838 E(BOND)=692.067 E(ANGL)=510.979 | | E(DIHE)=884.206 E(IMPR)=78.883 E(VDW )=841.622 E(ELEC)=-18375.825 | | E(HARM)=799.891 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=23.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.554 E(kin)=75.432 temperature=4.388 | | Etotal =105.368 grad(E)=0.936 E(BOND)=55.555 E(ANGL)=38.799 | | E(DIHE)=5.026 E(IMPR)=5.810 E(VDW )=20.172 E(ELEC)=103.427 | | E(HARM)=30.110 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=4.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12663.518 E(kin)=1731.653 temperature=100.735 | | Etotal =-14395.172 grad(E)=14.016 E(BOND)=693.564 E(ANGL)=469.414 | | E(DIHE)=895.210 E(IMPR)=63.164 E(VDW )=842.418 E(ELEC)=-18112.486 | | E(HARM)=726.646 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=21.847 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.879 E(kin)=112.468 temperature=6.543 | | Etotal =182.448 grad(E)=1.199 E(BOND)=61.963 E(ANGL)=78.154 | | E(DIHE)=13.359 E(IMPR)=18.550 E(VDW )=102.981 E(ELEC)=320.081 | | E(HARM)=225.289 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=5.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13041.928 E(kin)=1748.198 temperature=101.697 | | Etotal =-14790.126 grad(E)=13.055 E(BOND)=640.960 E(ANGL)=427.751 | | E(DIHE)=885.431 E(IMPR)=61.114 E(VDW )=824.807 E(ELEC)=-18390.339 | | E(HARM)=740.294 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=17.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13006.467 E(kin)=1738.447 temperature=101.130 | | Etotal =-14744.914 grad(E)=13.372 E(BOND)=666.667 E(ANGL)=464.760 | | E(DIHE)=882.063 E(IMPR)=69.645 E(VDW )=836.664 E(ELEC)=-18401.769 | | E(HARM)=713.611 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=19.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.634 E(kin)=63.808 temperature=3.712 | | Etotal =65.350 grad(E)=0.880 E(BOND)=51.759 E(ANGL)=33.052 | | E(DIHE)=2.408 E(IMPR)=4.697 E(VDW )=21.760 E(ELEC)=38.094 | | E(HARM)=21.478 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.837 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12777.835 E(kin)=1733.918 temperature=100.867 | | Etotal =-14511.753 grad(E)=13.801 E(BOND)=684.599 E(ANGL)=467.863 | | E(DIHE)=890.828 E(IMPR)=65.324 E(VDW )=840.500 E(ELEC)=-18208.913 | | E(HARM)=722.301 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=20.908 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.275 E(kin)=98.996 temperature=5.759 | | Etotal =225.382 grad(E)=1.144 E(BOND)=60.111 E(ANGL)=66.641 | | E(DIHE)=12.622 E(IMPR)=15.687 E(VDW )=85.060 E(ELEC)=295.604 | | E(HARM)=184.468 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13074.936 E(kin)=1676.839 temperature=97.546 | | Etotal =-14751.774 grad(E)=13.281 E(BOND)=678.520 E(ANGL)=440.581 | | E(DIHE)=901.662 E(IMPR)=51.403 E(VDW )=813.816 E(ELEC)=-18370.902 | | E(HARM)=712.480 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=17.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13065.213 E(kin)=1723.429 temperature=100.256 | | Etotal =-14788.642 grad(E)=13.265 E(BOND)=653.859 E(ANGL)=434.336 | | E(DIHE)=896.219 E(IMPR)=56.830 E(VDW )=820.597 E(ELEC)=-18389.029 | | E(HARM)=714.006 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=20.316 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.573 E(kin)=46.431 temperature=2.701 | | Etotal =44.489 grad(E)=0.544 E(BOND)=43.475 E(ANGL)=18.264 | | E(DIHE)=5.537 E(IMPR)=1.901 E(VDW )=30.211 E(ELEC)=33.807 | | E(HARM)=16.538 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=1.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12849.679 E(kin)=1731.296 temperature=100.714 | | Etotal =-14580.975 grad(E)=13.667 E(BOND)=676.914 E(ANGL)=459.481 | | E(DIHE)=892.176 E(IMPR)=63.201 E(VDW )=835.524 E(ELEC)=-18253.942 | | E(HARM)=720.227 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=20.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.469 E(kin)=88.936 temperature=5.174 | | Etotal =230.148 grad(E)=1.053 E(BOND)=57.963 E(ANGL)=60.207 | | E(DIHE)=11.515 E(IMPR)=14.107 E(VDW )=75.690 E(ELEC)=268.151 | | E(HARM)=160.008 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=4.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25861 13.48318 16.38445 velocity [A/ps] : -0.02666 -0.02722 -0.01468 ang. mom. [amu A/ps] : 128889.62600-108516.54414 -11460.08275 kin. ener. [Kcal/mol] : 0.57451 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25861 13.48318 16.38445 velocity [A/ps] : 0.01776 0.02562 -0.03161 ang. mom. [amu A/ps] : 40105.21703 29611.85542 123114.39851 kin. ener. [Kcal/mol] : 0.67919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25861 13.48318 16.38445 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)=-12008.578 E(kin)=3455.676 temperature=201.026 | | Etotal =-15464.254 grad(E)=13.114 E(BOND)=678.520 E(ANGL)=440.581 | | E(DIHE)=901.662 E(IMPR)=51.403 E(VDW )=813.816 E(ELEC)=-18370.902 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=17.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9850.056 E(kin)=3203.202 temperature=186.339 | | Etotal =-13053.258 grad(E)=22.907 E(BOND)=1387.728 E(ANGL)=952.158 | | E(DIHE)=887.189 E(IMPR)=86.048 E(VDW )=701.082 E(ELEC)=-18305.294 | | E(HARM)=1205.965 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=29.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10676.854 E(kin)=3085.277 temperature=179.479 | | Etotal =-13762.131 grad(E)=20.507 E(BOND)=1147.677 E(ANGL)=790.532 | | E(DIHE)=894.766 E(IMPR)=72.806 E(VDW )=776.021 E(ELEC)=-18411.265 | | E(HARM)=936.668 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=24.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=699.399 E(kin)=219.709 temperature=12.781 | | Etotal =579.091 grad(E)=1.905 E(BOND)=127.456 E(ANGL)=111.935 | | E(DIHE)=4.587 E(IMPR)=11.125 E(VDW )=56.505 E(ELEC)=69.285 | | E(HARM)=432.818 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=2.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9983.814 E(kin)=3389.372 temperature=197.169 | | Etotal =-13373.185 grad(E)=22.805 E(BOND)=1241.955 E(ANGL)=1006.418 | | E(DIHE)=883.915 E(IMPR)=91.679 E(VDW )=831.460 E(ELEC)=-18519.648 | | E(HARM)=1065.873 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=21.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9886.017 E(kin)=3466.504 temperature=201.656 | | Etotal =-13352.522 grad(E)=21.833 E(BOND)=1245.179 E(ANGL)=903.356 | | E(DIHE)=887.744 E(IMPR)=89.862 E(VDW )=731.347 E(ELEC)=-18350.529 | | E(HARM)=1107.271 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=26.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.315 E(kin)=133.256 temperature=7.752 | | Etotal =140.156 grad(E)=1.174 E(BOND)=92.023 E(ANGL)=75.286 | | E(DIHE)=2.248 E(IMPR)=1.451 E(VDW )=45.071 E(ELEC)=83.776 | | E(HARM)=24.515 E(CDIH)=1.957 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 100 steps ----------------------------- | E(kin)+E(total)=-10281.436 E(kin)=3275.890 temperature=190.567 | | Etotal =-13557.326 grad(E)=21.170 E(BOND)=1196.428 E(ANGL)=846.944 | | E(DIHE)=891.255 E(IMPR)=81.334 E(VDW )=753.684 E(ELEC)=-18380.897 | | E(HARM)=1021.970 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=25.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=634.316 E(kin)=263.340 temperature=15.319 | | Etotal =468.444 grad(E)=1.715 E(BOND)=121.381 E(ANGL)=110.820 | | E(DIHE)=5.037 E(IMPR)=11.647 E(VDW )=55.776 E(ELEC)=82.654 | | E(HARM)=318.187 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=3.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9940.132 E(kin)=3496.030 temperature=203.373 | | Etotal =-13436.162 grad(E)=21.197 E(BOND)=1216.795 E(ANGL)=830.659 | | E(DIHE)=893.511 E(IMPR)=84.804 E(VDW )=767.662 E(ELEC)=-18335.412 | | E(HARM)=1078.282 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=21.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9975.301 E(kin)=3432.650 temperature=199.687 | | Etotal =-13407.951 grad(E)=21.654 E(BOND)=1235.846 E(ANGL)=873.679 | | E(DIHE)=886.878 E(IMPR)=86.793 E(VDW )=804.270 E(ELEC)=-18366.152 | | E(HARM)=1036.714 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=27.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.920 E(kin)=116.535 temperature=6.779 | | Etotal =114.510 grad(E)=1.033 E(BOND)=87.611 E(ANGL)=61.266 | | E(DIHE)=2.718 E(IMPR)=3.814 E(VDW )=35.981 E(ELEC)=57.611 | | E(HARM)=28.615 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10179.391 E(kin)=3328.144 temperature=193.607 | | Etotal =-13507.535 grad(E)=21.331 E(BOND)=1209.567 E(ANGL)=855.856 | | E(DIHE)=889.796 E(IMPR)=83.153 E(VDW )=770.546 E(ELEC)=-18375.982 | | E(HARM)=1026.885 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=26.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=537.855 E(kin)=237.107 temperature=13.793 | | Etotal =394.490 grad(E)=1.539 E(BOND)=112.810 E(ANGL)=97.966 | | E(DIHE)=4.862 E(IMPR)=10.095 E(VDW )=55.445 E(ELEC)=75.558 | | E(HARM)=260.416 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9959.587 E(kin)=3405.795 temperature=198.124 | | Etotal =-13365.383 grad(E)=21.866 E(BOND)=1231.735 E(ANGL)=783.764 | | E(DIHE)=896.094 E(IMPR)=66.552 E(VDW )=857.096 E(ELEC)=-18202.288 | | E(HARM)=972.664 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=22.907 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9947.666 E(kin)=3441.118 temperature=200.179 | | Etotal =-13388.784 grad(E)=21.738 E(BOND)=1227.659 E(ANGL)=862.378 | | E(DIHE)=894.719 E(IMPR)=80.454 E(VDW )=752.987 E(ELEC)=-18302.074 | | E(HARM)=1064.078 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=24.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.977 E(kin)=82.219 temperature=4.783 | | Etotal =78.612 grad(E)=0.621 E(BOND)=70.454 E(ANGL)=40.798 | | E(DIHE)=1.686 E(IMPR)=6.509 E(VDW )=36.613 E(ELEC)=53.855 | | E(HARM)=45.610 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=1.907 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10121.460 E(kin)=3356.387 temperature=195.250 | | Etotal =-13477.847 grad(E)=21.433 E(BOND)=1214.090 E(ANGL)=857.486 | | E(DIHE)=891.027 E(IMPR)=82.479 E(VDW )=766.156 E(ELEC)=-18357.505 | | E(HARM)=1036.183 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=25.616 | | 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 200 steps ----------------------- | E(kin)+E(total)=476.548 E(kin)=215.053 temperature=12.510 | | Etotal =347.715 grad(E)=1.380 E(BOND)=104.148 E(ANGL)=87.305 | | E(DIHE)=4.794 E(IMPR)=9.402 E(VDW )=51.948 E(ELEC)=77.660 | | E(HARM)=227.248 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=3.740 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25610 13.48524 16.38404 velocity [A/ps] : 0.00541 0.04682 0.02277 ang. mom. [amu A/ps] : 249204.04528 201908.77899-138126.83215 kin. ener. [Kcal/mol] : 0.94412 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25610 13.48524 16.38404 velocity [A/ps] : -0.00809 0.02307 0.01265 ang. mom. [amu A/ps] :-136489.46772 -84874.09886 13908.68575 kin. ener. [Kcal/mol] : 0.26096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25610 13.48524 16.38404 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)=-9198.155 E(kin)=5139.892 temperature=299.001 | | Etotal =-14338.046 grad(E)=21.469 E(BOND)=1231.735 E(ANGL)=783.764 | | E(DIHE)=896.094 E(IMPR)=66.552 E(VDW )=857.096 E(ELEC)=-18202.288 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=22.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6461.783 E(kin)=4977.204 temperature=289.537 | | Etotal =-11438.987 grad(E)=29.444 E(BOND)=2048.093 E(ANGL)=1366.959 | | E(DIHE)=896.103 E(IMPR)=109.414 E(VDW )=713.508 E(ELEC)=-18126.991 | | E(HARM)=1515.351 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=29.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7564.143 E(kin)=4711.218 temperature=274.064 | | Etotal =-12275.361 grad(E)=27.136 E(BOND)=1737.836 E(ANGL)=1207.008 | | E(DIHE)=895.349 E(IMPR)=90.743 E(VDW )=818.210 E(ELEC)=-18275.722 | | E(HARM)=1210.976 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=31.931 | | 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 50 steps ----------------------- | E(kin)+E(total)=902.565 E(kin)=250.137 temperature=14.551 | | Etotal =771.420 grad(E)=1.831 E(BOND)=151.301 E(ANGL)=135.545 | | E(DIHE)=2.813 E(IMPR)=12.096 E(VDW )=81.058 E(ELEC)=118.345 | | E(HARM)=539.462 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=8.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6622.575 E(kin)=5131.251 temperature=298.499 | | Etotal =-11753.825 grad(E)=29.566 E(BOND)=1929.541 E(ANGL)=1446.032 | | E(DIHE)=877.550 E(IMPR)=109.570 E(VDW )=798.196 E(ELEC)=-18381.993 | | E(HARM)=1422.542 E(CDIH)=12.316 E(NCS )=0.000 E(NOE )=32.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6512.895 E(kin)=5188.555 temperature=301.832 | | Etotal =-11701.449 grad(E)=28.646 E(BOND)=1888.709 E(ANGL)=1341.503 | | E(DIHE)=888.564 E(IMPR)=109.892 E(VDW )=743.036 E(ELEC)=-18151.360 | | E(HARM)=1434.409 E(CDIH)=9.356 E(NCS )=0.000 E(NOE )=34.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.363 E(kin)=116.586 temperature=6.782 | | Etotal =131.154 grad(E)=0.987 E(BOND)=84.510 E(ANGL)=81.801 | | E(DIHE)=6.024 E(IMPR)=2.413 E(VDW )=22.319 E(ELEC)=103.761 | | E(HARM)=19.510 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7038.519 E(kin)=4949.886 temperature=287.948 | | Etotal =-11988.405 grad(E)=27.891 E(BOND)=1813.272 E(ANGL)=1274.255 | | E(DIHE)=891.956 E(IMPR)=100.317 E(VDW )=780.623 E(ELEC)=-18213.541 | | E(HARM)=1322.692 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=33.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=827.690 E(kin)=308.290 temperature=17.934 | | Etotal =623.289 grad(E)=1.653 E(BOND)=143.902 E(ANGL)=130.592 | | E(DIHE)=5.798 E(IMPR)=12.951 E(VDW )=70.335 E(ELEC)=127.485 | | E(HARM)=397.719 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6640.198 E(kin)=5173.629 temperature=300.964 | | Etotal =-11813.827 grad(E)=27.970 E(BOND)=1829.539 E(ANGL)=1256.526 | | E(DIHE)=876.909 E(IMPR)=94.808 E(VDW )=750.199 E(ELEC)=-18074.284 | | E(HARM)=1399.451 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=38.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6698.172 E(kin)=5158.779 temperature=300.100 | | Etotal =-11856.951 grad(E)=28.311 E(BOND)=1855.261 E(ANGL)=1306.871 | | E(DIHE)=875.458 E(IMPR)=100.392 E(VDW )=822.625 E(ELEC)=-18226.800 | | E(HARM)=1365.666 E(CDIH)=9.958 E(NCS )=0.000 E(NOE )=33.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.354 E(kin)=99.185 temperature=5.770 | | Etotal =101.313 grad(E)=0.821 E(BOND)=82.786 E(ANGL)=63.873 | | E(DIHE)=3.220 E(IMPR)=4.285 E(VDW )=38.556 E(ELEC)=97.237 | | E(HARM)=22.677 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=2.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6925.070 E(kin)=5019.517 temperature=291.999 | | Etotal =-11944.587 grad(E)=28.031 E(BOND)=1827.269 E(ANGL)=1285.127 | | E(DIHE)=886.457 E(IMPR)=100.342 E(VDW )=794.623 E(ELEC)=-18217.960 | | E(HARM)=1337.017 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=33.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=694.841 E(kin)=276.293 temperature=16.073 | | Etotal =515.998 grad(E)=1.444 E(BOND)=128.380 E(ANGL)=113.868 | | E(DIHE)=9.293 E(IMPR)=10.860 E(VDW )=64.696 E(ELEC)=118.430 | | E(HARM)=325.631 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6669.315 E(kin)=5245.130 temperature=305.123 | | Etotal =-11914.446 grad(E)=27.794 E(BOND)=1809.010 E(ANGL)=1233.043 | | E(DIHE)=904.634 E(IMPR)=86.661 E(VDW )=805.674 E(ELEC)=-18072.190 | | E(HARM)=1274.920 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=30.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6636.902 E(kin)=5164.722 temperature=300.446 | | Etotal =-11801.623 grad(E)=28.412 E(BOND)=1854.473 E(ANGL)=1284.311 | | E(DIHE)=889.260 E(IMPR)=97.563 E(VDW )=765.226 E(ELEC)=-18163.295 | | E(HARM)=1424.461 E(CDIH)=9.650 E(NCS )=0.000 E(NOE )=36.727 | | 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)=11.552 E(kin)=71.816 temperature=4.178 | | Etotal =72.496 grad(E)=0.563 E(BOND)=85.315 E(ANGL)=43.217 | | E(DIHE)=5.433 E(IMPR)=4.689 E(VDW )=28.029 E(ELEC)=79.841 | | E(HARM)=69.846 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=6.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6853.028 E(kin)=5055.818 temperature=294.111 | | Etotal =-11908.846 grad(E)=28.126 E(BOND)=1834.070 E(ANGL)=1284.923 | | E(DIHE)=887.157 E(IMPR)=99.647 E(VDW )=787.274 E(ELEC)=-18204.294 | | E(HARM)=1358.878 E(CDIH)=9.318 E(NCS )=0.000 E(NOE )=34.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=614.578 E(kin)=249.992 temperature=14.543 | | Etotal =452.589 grad(E)=1.293 E(BOND)=119.664 E(ANGL)=100.953 | | E(DIHE)=8.580 E(IMPR)=9.768 E(VDW )=59.141 E(ELEC)=112.575 | | E(HARM)=286.670 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=5.900 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25963 13.48692 16.38411 velocity [A/ps] : -0.02289 0.02402 -0.02132 ang. mom. [amu A/ps] : 210753.67663 303202.34412-163276.06518 kin. ener. [Kcal/mol] : 0.53606 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25963 13.48692 16.38411 velocity [A/ps] : 0.03336 -0.00570 -0.01935 ang. mom. [amu A/ps] :-443973.37854-244440.47291 442039.45515 kin. ener. [Kcal/mol] : 0.52365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25963 13.48692 16.38411 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)=-6353.323 E(kin)=6836.043 temperature=397.671 | | Etotal =-13189.365 grad(E)=27.337 E(BOND)=1809.010 E(ANGL)=1233.043 | | E(DIHE)=904.634 E(IMPR)=86.661 E(VDW )=805.674 E(ELEC)=-18072.190 | | E(HARM)=0.000 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=30.274 | | 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 561395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3173.747 E(kin)=6735.263 temperature=391.808 | | Etotal =-9909.010 grad(E)=33.587 E(BOND)=2493.297 E(ANGL)=1744.115 | | E(DIHE)=891.283 E(IMPR)=117.812 E(VDW )=625.939 E(ELEC)=-17769.878 | | E(HARM)=1941.776 E(CDIH)=15.673 E(NCS )=0.000 E(NOE )=30.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4501.472 E(kin)=6354.747 temperature=369.673 | | Etotal =-10856.219 grad(E)=31.831 E(BOND)=2268.112 E(ANGL)=1606.954 | | E(DIHE)=899.643 E(IMPR)=105.223 E(VDW )=745.080 E(ELEC)=-18009.415 | | E(HARM)=1480.172 E(CDIH)=10.878 E(NCS )=0.000 E(NOE )=37.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1050.680 E(kin)=257.483 temperature=14.978 | | Etotal =914.721 grad(E)=1.509 E(BOND)=158.571 E(ANGL)=128.185 | | E(DIHE)=4.150 E(IMPR)=7.518 E(VDW )=82.006 E(ELEC)=128.218 | | E(HARM)=660.715 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=3.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3138.476 E(kin)=6817.564 temperature=396.596 | | Etotal =-9956.040 grad(E)=34.058 E(BOND)=2499.496 E(ANGL)=1827.014 | | E(DIHE)=893.546 E(IMPR)=122.395 E(VDW )=863.806 E(ELEC)=-17999.341 | | E(HARM)=1791.633 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=33.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3150.652 E(kin)=6874.102 temperature=399.885 | | Etotal =-10024.755 grad(E)=33.472 E(BOND)=2455.127 E(ANGL)=1752.491 | | E(DIHE)=887.153 E(IMPR)=121.516 E(VDW )=710.410 E(ELEC)=-17763.050 | | E(HARM)=1760.940 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=37.721 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.667 E(kin)=92.023 temperature=5.353 | | Etotal =90.114 grad(E)=0.591 E(BOND)=79.030 E(ANGL)=64.444 | | E(DIHE)=3.426 E(IMPR)=2.419 E(VDW )=77.562 E(ELEC)=101.916 | | E(HARM)=56.910 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=4.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3826.062 E(kin)=6614.425 temperature=384.779 | | Etotal =-10440.487 grad(E)=32.651 E(BOND)=2361.619 E(ANGL)=1679.723 | | E(DIHE)=893.398 E(IMPR)=113.369 E(VDW )=727.745 E(ELEC)=-17886.232 | | E(HARM)=1620.556 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=37.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1004.132 E(kin)=323.752 temperature=18.834 | | Etotal =771.525 grad(E)=1.410 E(BOND)=156.329 E(ANGL)=124.850 | | E(DIHE)=7.313 E(IMPR)=9.877 E(VDW )=81.676 E(ELEC)=169.078 | | E(HARM)=489.489 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=3.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3188.943 E(kin)=6843.942 temperature=398.131 | | Etotal =-10032.885 grad(E)=33.487 E(BOND)=2395.872 E(ANGL)=1794.502 | | E(DIHE)=897.203 E(IMPR)=115.088 E(VDW )=705.613 E(ELEC)=-17706.745 | | E(HARM)=1706.784 E(CDIH)=18.895 E(NCS )=0.000 E(NOE )=39.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3163.396 E(kin)=6883.628 temperature=400.439 | | Etotal =-10047.024 grad(E)=33.386 E(BOND)=2439.303 E(ANGL)=1774.402 | | E(DIHE)=896.412 E(IMPR)=119.445 E(VDW )=761.779 E(ELEC)=-17833.405 | | E(HARM)=1733.148 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=47.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.939 E(kin)=88.652 temperature=5.157 | | Etotal =90.269 grad(E)=0.640 E(BOND)=59.816 E(ANGL)=58.007 | | E(DIHE)=2.856 E(IMPR)=4.771 E(VDW )=64.811 E(ELEC)=93.533 | | E(HARM)=29.314 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=7.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3605.173 E(kin)=6704.159 temperature=389.999 | | Etotal =-10309.332 grad(E)=32.896 E(BOND)=2387.514 E(ANGL)=1711.283 | | E(DIHE)=894.402 E(IMPR)=115.394 E(VDW )=739.090 E(ELEC)=-17868.623 | | E(HARM)=1658.087 E(CDIH)=12.799 E(NCS )=0.000 E(NOE )=40.722 | | 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 150 steps ----------------------- | E(kin)+E(total)=877.504 E(kin)=297.659 temperature=17.316 | | Etotal =658.751 grad(E)=1.258 E(BOND)=137.209 E(ANGL)=116.212 | | E(DIHE)=6.355 E(IMPR)=8.990 E(VDW )=78.134 E(ELEC)=150.315 | | E(HARM)=403.530 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=7.101 | | 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 561652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3232.587 E(kin)=6999.846 temperature=407.200 | | Etotal =-10232.433 grad(E)=32.582 E(BOND)=2338.410 E(ANGL)=1596.919 | | E(DIHE)=901.206 E(IMPR)=105.253 E(VDW )=825.759 E(ELEC)=-17716.734 | | E(HARM)=1655.923 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=52.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3189.835 E(kin)=6887.457 temperature=400.662 | | Etotal =-10077.291 grad(E)=33.286 E(BOND)=2433.501 E(ANGL)=1754.158 | | E(DIHE)=900.117 E(IMPR)=110.477 E(VDW )=750.037 E(ELEC)=-17832.072 | | E(HARM)=1749.384 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=45.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.942 E(kin)=68.603 temperature=3.991 | | Etotal =73.192 grad(E)=0.559 E(BOND)=72.706 E(ANGL)=53.013 | | E(DIHE)=4.243 E(IMPR)=3.912 E(VDW )=25.797 E(ELEC)=68.567 | | E(HARM)=55.477 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3501.339 E(kin)=6749.983 temperature=392.665 | | Etotal =-10251.322 grad(E)=32.994 E(BOND)=2399.010 E(ANGL)=1722.001 | | E(DIHE)=895.831 E(IMPR)=114.165 E(VDW )=741.827 E(ELEC)=-17859.485 | | E(HARM)=1680.911 E(CDIH)=12.514 E(NCS )=0.000 E(NOE )=41.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=780.968 E(kin)=271.895 temperature=15.817 | | Etotal =580.431 grad(E)=1.137 E(BOND)=125.848 E(ANGL)=105.718 | | E(DIHE)=6.397 E(IMPR)=8.305 E(VDW )=69.047 E(ELEC)=135.542 | | E(HARM)=352.788 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=6.954 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25930 13.49022 16.38496 velocity [A/ps] : -0.01006 -0.00369 0.02880 ang. mom. [amu A/ps] : -18252.07363 397362.44496 43185.87789 kin. ener. [Kcal/mol] : 0.32546 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25930 13.49022 16.38496 velocity [A/ps] : -0.05776 0.02317 0.00146 ang. mom. [amu A/ps] : 209600.07520-357381.25843 301785.99601 kin. ener. [Kcal/mol] : 1.33524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25930 13.49022 16.38496 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)=-3322.783 E(kin)=8565.572 temperature=498.282 | | Etotal =-11888.355 grad(E)=32.035 E(BOND)=2338.410 E(ANGL)=1596.919 | | E(DIHE)=901.206 E(IMPR)=105.253 E(VDW )=825.759 E(ELEC)=-17716.734 | | E(HARM)=0.000 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=52.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=525.368 E(kin)=8394.186 temperature=488.312 | | Etotal =-7868.818 grad(E)=38.226 E(BOND)=3162.212 E(ANGL)=2197.716 | | E(DIHE)=886.587 E(IMPR)=132.927 E(VDW )=580.902 E(ELEC)=-17275.353 | | E(HARM)=2393.624 E(CDIH)=17.761 E(NCS )=0.000 E(NOE )=34.806 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1200.551 E(kin)=7962.244 temperature=463.185 | | Etotal =-9162.794 grad(E)=36.178 E(BOND)=2834.544 E(ANGL)=2012.314 | | E(DIHE)=896.572 E(IMPR)=118.462 E(VDW )=734.947 E(ELEC)=-17594.329 | | E(HARM)=1776.928 E(CDIH)=13.372 E(NCS )=0.000 E(NOE )=44.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1277.670 E(kin)=270.268 temperature=15.722 | | Etotal =1169.179 grad(E)=1.566 E(BOND)=195.599 E(ANGL)=155.986 | | E(DIHE)=3.348 E(IMPR)=8.401 E(VDW )=96.550 E(ELEC)=191.737 | | E(HARM)=813.432 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=5.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=434.239 E(kin)=8543.420 temperature=496.994 | | Etotal =-8109.181 grad(E)=38.549 E(BOND)=3083.194 E(ANGL)=2272.519 | | E(DIHE)=861.537 E(IMPR)=148.897 E(VDW )=780.319 E(ELEC)=-17489.803 | | E(HARM)=2164.881 E(CDIH)=16.007 E(NCS )=0.000 E(NOE )=53.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=475.407 E(kin)=8614.651 temperature=501.137 | | Etotal =-8139.244 grad(E)=38.028 E(BOND)=3076.917 E(ANGL)=2214.471 | | E(DIHE)=876.450 E(IMPR)=144.125 E(VDW )=690.456 E(ELEC)=-17362.221 | | E(HARM)=2154.763 E(CDIH)=17.504 E(NCS )=0.000 E(NOE )=48.292 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.324 E(kin)=106.668 temperature=6.205 | | Etotal =128.577 grad(E)=0.614 E(BOND)=105.286 E(ANGL)=58.157 | | E(DIHE)=6.408 E(IMPR)=3.970 E(VDW )=77.657 E(ELEC)=93.717 | | E(HARM)=73.112 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=8.483 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-362.572 E(kin)=8288.447 temperature=482.161 | | Etotal =-8651.019 grad(E)=37.103 E(BOND)=2955.731 E(ANGL)=2113.393 | | E(DIHE)=886.511 E(IMPR)=131.293 E(VDW )=712.701 E(ELEC)=-17478.275 | | E(HARM)=1965.846 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=46.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1233.687 E(kin)=385.513 temperature=22.426 | | Etotal =976.560 grad(E)=1.507 E(BOND)=198.389 E(ANGL)=155.157 | | E(DIHE)=11.285 E(IMPR)=14.416 E(VDW )=90.394 E(ELEC)=190.372 | | E(HARM)=607.617 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=209.492 E(kin)=8589.321 temperature=499.664 | | Etotal =-8379.828 grad(E)=37.781 E(BOND)=2947.735 E(ANGL)=2173.446 | | E(DIHE)=879.199 E(IMPR)=135.884 E(VDW )=761.646 E(ELEC)=-17410.288 | | E(HARM)=2062.678 E(CDIH)=16.947 E(NCS )=0.000 E(NOE )=52.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=288.706 E(kin)=8632.439 temperature=502.172 | | Etotal =-8343.732 grad(E)=37.761 E(BOND)=3035.438 E(ANGL)=2201.495 | | E(DIHE)=872.971 E(IMPR)=136.598 E(VDW )=756.766 E(ELEC)=-17494.679 | | E(HARM)=2085.199 E(CDIH)=16.444 E(NCS )=0.000 E(NOE )=46.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.354 E(kin)=74.695 temperature=4.345 | | Etotal =93.913 grad(E)=0.468 E(BOND)=82.455 E(ANGL)=55.817 | | E(DIHE)=6.005 E(IMPR)=6.197 E(VDW )=25.966 E(ELEC)=66.755 | | E(HARM)=48.607 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=6.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-145.479 E(kin)=8403.111 temperature=488.832 | | Etotal =-8548.590 grad(E)=37.322 E(BOND)=2982.300 E(ANGL)=2142.760 | | E(DIHE)=881.998 E(IMPR)=133.061 E(VDW )=727.389 E(ELEC)=-17483.743 | | E(HARM)=2005.630 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=46.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1054.097 E(kin)=356.701 temperature=20.750 | | Etotal =812.221 grad(E)=1.297 E(BOND)=172.965 E(ANGL)=137.159 | | E(DIHE)=11.733 E(IMPR)=12.554 E(VDW )=78.126 E(ELEC)=160.331 | | E(HARM)=500.085 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=303.666 E(kin)=8687.725 temperature=505.388 | | Etotal =-8384.059 grad(E)=37.220 E(BOND)=3065.521 E(ANGL)=2122.911 | | E(DIHE)=916.339 E(IMPR)=120.655 E(VDW )=742.085 E(ELEC)=-17424.119 | | E(HARM)=2010.860 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=51.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=275.710 E(kin)=8581.568 temperature=499.213 | | Etotal =-8305.858 grad(E)=37.710 E(BOND)=3038.675 E(ANGL)=2167.311 | | E(DIHE)=892.465 E(IMPR)=135.308 E(VDW )=724.400 E(ELEC)=-17448.481 | | E(HARM)=2116.950 E(CDIH)=16.496 E(NCS )=0.000 E(NOE )=51.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.323 E(kin)=54.041 temperature=3.144 | | Etotal =63.058 grad(E)=0.305 E(BOND)=82.097 E(ANGL)=48.106 | | E(DIHE)=10.206 E(IMPR)=8.384 E(VDW )=33.702 E(ELEC)=77.555 | | E(HARM)=45.152 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=3.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-40.182 E(kin)=8447.725 temperature=491.427 | | Etotal =-8487.907 grad(E)=37.419 E(BOND)=2996.394 E(ANGL)=2148.898 | | E(DIHE)=884.614 E(IMPR)=133.623 E(VDW )=726.642 E(ELEC)=-17474.928 | | E(HARM)=2033.460 E(CDIH)=15.954 E(NCS )=0.000 E(NOE )=47.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=931.179 E(kin)=319.575 temperature=18.591 | | Etotal =711.912 grad(E)=1.146 E(BOND)=157.221 E(ANGL)=121.659 | | E(DIHE)=12.241 E(IMPR)=11.693 E(VDW )=69.738 E(ELEC)=144.971 | | E(HARM)=436.345 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=6.767 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.00679 -0.02405 0.00810 ang. mom. [amu A/ps] : 522219.59930-313485.52425 -91341.96687 kin. ener. [Kcal/mol] : 0.23782 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.01239 -0.01677 0.00890 ang. mom. [amu A/ps] : 372413.00444-159588.79573 103657.47798 kin. ener. [Kcal/mol] : 0.17714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 14855 exclusions, 5050 interactions(1-4) and 9805 GB exclusions NBONDS: found 562383 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)=73.791 E(kin)=8636.033 temperature=502.381 | | Etotal =-8562.241 grad(E)=36.855 E(BOND)=3065.521 E(ANGL)=2122.911 | | E(DIHE)=2749.017 E(IMPR)=120.655 E(VDW )=742.085 E(ELEC)=-17424.119 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=51.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-254.376 E(kin)=8702.202 temperature=506.231 | | Etotal =-8956.578 grad(E)=36.689 E(BOND)=2866.319 E(ANGL)=2440.630 | | E(DIHE)=2249.255 E(IMPR)=174.196 E(VDW )=506.336 E(ELEC)=-17277.049 | | E(HARM)=0.000 E(CDIH)=17.683 E(NCS )=0.000 E(NOE )=66.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-36.683 E(kin)=8637.549 temperature=502.470 | | Etotal =-8674.232 grad(E)=36.941 E(BOND)=2926.888 E(ANGL)=2336.903 | | E(DIHE)=2463.675 E(IMPR)=162.851 E(VDW )=716.766 E(ELEC)=-17359.015 | | E(HARM)=0.000 E(CDIH)=20.045 E(NCS )=0.000 E(NOE )=57.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.226 E(kin)=99.943 temperature=5.814 | | Etotal =143.266 grad(E)=0.401 E(BOND)=73.562 E(ANGL)=98.580 | | E(DIHE)=128.992 E(IMPR)=16.065 E(VDW )=115.344 E(ELEC)=58.569 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=7.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-855.562 E(kin)=8528.259 temperature=496.112 | | Etotal =-9383.822 grad(E)=36.501 E(BOND)=2803.542 E(ANGL)=2476.410 | | E(DIHE)=2103.875 E(IMPR)=196.724 E(VDW )=566.475 E(ELEC)=-17631.224 | | E(HARM)=0.000 E(CDIH)=24.941 E(NCS )=0.000 E(NOE )=75.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-623.090 E(kin)=8666.235 temperature=504.138 | | Etotal =-9289.325 grad(E)=36.303 E(BOND)=2822.670 E(ANGL)=2462.717 | | E(DIHE)=2140.558 E(IMPR)=183.530 E(VDW )=453.133 E(ELEC)=-17443.563 | | E(HARM)=0.000 E(CDIH)=23.681 E(NCS )=0.000 E(NOE )=67.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.763 E(kin)=90.721 temperature=5.277 | | Etotal =155.299 grad(E)=0.519 E(BOND)=63.532 E(ANGL)=57.532 | | E(DIHE)=45.819 E(IMPR)=8.574 E(VDW )=37.906 E(ELEC)=104.156 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-329.886 E(kin)=8651.892 temperature=503.304 | | Etotal =-8981.779 grad(E)=36.622 E(BOND)=2874.779 E(ANGL)=2399.810 | | E(DIHE)=2302.116 E(IMPR)=173.191 E(VDW )=584.950 E(ELEC)=-17401.289 | | E(HARM)=0.000 E(CDIH)=21.863 E(NCS )=0.000 E(NOE )=62.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=320.951 E(kin)=96.515 temperature=5.615 | | Etotal =341.916 grad(E)=0.563 E(BOND)=86.251 E(ANGL)=102.329 | | E(DIHE)=188.336 E(IMPR)=16.514 E(VDW )=157.309 E(ELEC)=94.480 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=8.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1177.004 E(kin)=8719.469 temperature=507.235 | | Etotal =-9896.474 grad(E)=35.907 E(BOND)=2703.736 E(ANGL)=2433.721 | | E(DIHE)=2022.818 E(IMPR)=184.232 E(VDW )=632.764 E(ELEC)=-17959.003 | | E(HARM)=0.000 E(CDIH)=16.999 E(NCS )=0.000 E(NOE )=68.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-998.848 E(kin)=8639.759 temperature=502.598 | | Etotal =-9638.607 grad(E)=35.923 E(BOND)=2768.572 E(ANGL)=2433.863 | | E(DIHE)=2047.878 E(IMPR)=186.843 E(VDW )=554.336 E(ELEC)=-17729.232 | | E(HARM)=0.000 E(CDIH)=22.095 E(NCS )=0.000 E(NOE )=77.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.262 E(kin)=67.503 temperature=3.927 | | Etotal =125.861 grad(E)=0.364 E(BOND)=61.192 E(ANGL)=46.400 | | E(DIHE)=28.082 E(IMPR)=4.617 E(VDW )=34.996 E(ELEC)=89.313 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=4.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-552.874 E(kin)=8647.848 temperature=503.069 | | Etotal =-9200.721 grad(E)=36.389 E(BOND)=2839.377 E(ANGL)=2411.161 | | E(DIHE)=2217.370 E(IMPR)=177.741 E(VDW )=574.745 E(ELEC)=-17510.603 | | E(HARM)=0.000 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=67.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=413.773 E(kin)=88.100 temperature=5.125 | | Etotal =423.190 grad(E)=0.603 E(BOND)=93.350 E(ANGL)=89.197 | | E(DIHE)=195.636 E(IMPR)=15.177 E(VDW )=130.820 E(ELEC)=180.303 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=10.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1534.418 E(kin)=8598.242 temperature=500.183 | | Etotal =-10132.659 grad(E)=35.724 E(BOND)=2713.873 E(ANGL)=2463.986 | | E(DIHE)=1993.423 E(IMPR)=196.708 E(VDW )=590.931 E(ELEC)=-18199.432 | | E(HARM)=0.000 E(CDIH)=29.210 E(NCS )=0.000 E(NOE )=78.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1417.876 E(kin)=8636.236 temperature=502.393 | | Etotal =-10054.113 grad(E)=35.544 E(BOND)=2722.549 E(ANGL)=2436.824 | | E(DIHE)=2002.980 E(IMPR)=188.807 E(VDW )=632.827 E(ELEC)=-18141.926 | | E(HARM)=0.000 E(CDIH)=18.866 E(NCS )=0.000 E(NOE )=84.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.328 E(kin)=64.764 temperature=3.768 | | Etotal =115.286 grad(E)=0.299 E(BOND)=54.706 E(ANGL)=40.120 | | E(DIHE)=10.534 E(IMPR)=3.237 E(VDW )=15.602 E(ELEC)=73.560 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=7.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-769.124 E(kin)=8644.945 temperature=502.900 | | Etotal =-9414.069 grad(E)=36.178 E(BOND)=2810.170 E(ANGL)=2417.577 | | E(DIHE)=2163.773 E(IMPR)=180.508 E(VDW )=589.266 E(ELEC)=-17668.434 | | E(HARM)=0.000 E(CDIH)=21.172 E(NCS )=0.000 E(NOE )=71.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=521.560 E(kin)=83.037 temperature=4.830 | | Etotal =523.633 grad(E)=0.655 E(BOND)=99.212 E(ANGL)=80.579 | | E(DIHE)=193.264 E(IMPR)=14.083 E(VDW )=116.313 E(ELEC)=316.964 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=12.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1800.947 E(kin)=8593.227 temperature=499.891 | | Etotal =-10394.175 grad(E)=35.078 E(BOND)=2704.931 E(ANGL)=2441.099 | | E(DIHE)=1935.827 E(IMPR)=214.410 E(VDW )=719.359 E(ELEC)=-18508.628 | | E(HARM)=0.000 E(CDIH)=15.525 E(NCS )=0.000 E(NOE )=83.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1672.646 E(kin)=8626.625 temperature=501.834 | | Etotal =-10299.271 grad(E)=35.304 E(BOND)=2687.102 E(ANGL)=2473.023 | | E(DIHE)=1961.816 E(IMPR)=197.320 E(VDW )=676.470 E(ELEC)=-18397.902 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=83.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.572 E(kin)=56.586 temperature=3.292 | | Etotal =87.824 grad(E)=0.341 E(BOND)=45.966 E(ANGL)=38.867 | | E(DIHE)=19.174 E(IMPR)=9.480 E(VDW )=59.728 E(ELEC)=111.832 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=8.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-949.829 E(kin)=8641.281 temperature=502.687 | | Etotal =-9591.110 grad(E)=36.003 E(BOND)=2785.556 E(ANGL)=2428.666 | | E(DIHE)=2123.381 E(IMPR)=183.870 E(VDW )=606.706 E(ELEC)=-17814.328 | | E(HARM)=0.000 E(CDIH)=20.800 E(NCS )=0.000 E(NOE )=74.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=590.958 E(kin)=78.805 temperature=4.584 | | Etotal =588.447 grad(E)=0.699 E(BOND)=103.539 E(ANGL)=77.385 | | E(DIHE)=190.998 E(IMPR)=14.895 E(VDW )=112.930 E(ELEC)=409.895 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=12.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1870.044 E(kin)=8607.577 temperature=500.726 | | Etotal =-10477.621 grad(E)=35.064 E(BOND)=2624.116 E(ANGL)=2447.558 | | E(DIHE)=1939.070 E(IMPR)=203.561 E(VDW )=665.923 E(ELEC)=-18474.296 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=98.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.767 E(kin)=8604.026 temperature=500.519 | | Etotal =-10395.793 grad(E)=35.174 E(BOND)=2670.896 E(ANGL)=2464.927 | | E(DIHE)=1939.612 E(IMPR)=214.607 E(VDW )=667.808 E(ELEC)=-18458.140 | | E(HARM)=0.000 E(CDIH)=20.810 E(NCS )=0.000 E(NOE )=83.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.728 E(kin)=46.463 temperature=2.703 | | Etotal =60.656 grad(E)=0.212 E(BOND)=49.845 E(ANGL)=38.716 | | E(DIHE)=6.988 E(IMPR)=8.931 E(VDW )=28.940 E(ELEC)=48.884 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=8.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1090.152 E(kin)=8635.072 temperature=502.325 | | Etotal =-9725.224 grad(E)=35.865 E(BOND)=2766.446 E(ANGL)=2434.710 | | E(DIHE)=2092.753 E(IMPR)=188.993 E(VDW )=616.890 E(ELEC)=-17921.630 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=75.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=624.226 E(kin)=75.682 temperature=4.403 | | Etotal =615.714 grad(E)=0.714 E(BOND)=105.705 E(ANGL)=73.640 | | E(DIHE)=187.346 E(IMPR)=18.149 E(VDW )=106.235 E(ELEC)=444.948 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=12.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1943.604 E(kin)=8606.951 temperature=500.690 | | Etotal =-10550.555 grad(E)=35.126 E(BOND)=2646.257 E(ANGL)=2408.400 | | E(DIHE)=1974.016 E(IMPR)=223.307 E(VDW )=510.075 E(ELEC)=-18429.186 | | E(HARM)=0.000 E(CDIH)=32.391 E(NCS )=0.000 E(NOE )=84.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1922.054 E(kin)=8604.523 temperature=500.548 | | Etotal =-10526.577 grad(E)=35.089 E(BOND)=2657.431 E(ANGL)=2482.077 | | E(DIHE)=1949.302 E(IMPR)=221.252 E(VDW )=606.661 E(ELEC)=-18556.210 | | E(HARM)=0.000 E(CDIH)=27.500 E(NCS )=0.000 E(NOE )=85.410 | | 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)=19.369 E(kin)=35.026 temperature=2.038 | | Etotal =36.118 grad(E)=0.204 E(BOND)=39.051 E(ANGL)=32.081 | | E(DIHE)=10.016 E(IMPR)=5.916 E(VDW )=54.669 E(ELEC)=60.472 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=11.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1208.995 E(kin)=8630.708 temperature=502.072 | | Etotal =-9839.703 grad(E)=35.754 E(BOND)=2750.873 E(ANGL)=2441.476 | | E(DIHE)=2072.260 E(IMPR)=193.602 E(VDW )=615.429 E(ELEC)=-18012.284 | | E(HARM)=0.000 E(CDIH)=21.758 E(NCS )=0.000 E(NOE )=77.184 | | 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 350 steps ----------------------- | E(kin)+E(total)=647.139 E(kin)=72.104 temperature=4.194 | | Etotal =635.425 grad(E)=0.719 E(BOND)=106.068 E(ANGL)=71.203 | | E(DIHE)=180.606 E(IMPR)=20.366 E(VDW )=100.565 E(ELEC)=468.538 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=12.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1992.010 E(kin)=8612.566 temperature=501.016 | | Etotal =-10604.576 grad(E)=35.189 E(BOND)=2688.165 E(ANGL)=2442.386 | | E(DIHE)=1958.564 E(IMPR)=209.758 E(VDW )=697.325 E(ELEC)=-18720.628 | | E(HARM)=0.000 E(CDIH)=22.029 E(NCS )=0.000 E(NOE )=97.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2028.803 E(kin)=8601.706 temperature=500.384 | | Etotal =-10630.509 grad(E)=34.961 E(BOND)=2639.605 E(ANGL)=2434.072 | | E(DIHE)=1975.250 E(IMPR)=208.677 E(VDW )=568.552 E(ELEC)=-18565.229 | | E(HARM)=0.000 E(CDIH)=25.133 E(NCS )=0.000 E(NOE )=83.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.329 E(kin)=57.177 temperature=3.326 | | Etotal =74.898 grad(E)=0.225 E(BOND)=32.065 E(ANGL)=34.406 | | E(DIHE)=13.834 E(IMPR)=8.169 E(VDW )=85.589 E(ELEC)=82.854 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1311.471 E(kin)=8627.082 temperature=501.861 | | Etotal =-9938.553 grad(E)=35.655 E(BOND)=2736.964 E(ANGL)=2440.551 | | E(DIHE)=2060.134 E(IMPR)=195.486 E(VDW )=609.569 E(ELEC)=-18081.402 | | E(HARM)=0.000 E(CDIH)=22.180 E(NCS )=0.000 E(NOE )=77.965 | | 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 400 steps ----------------------- | E(kin)+E(total)=663.641 E(kin)=71.062 temperature=4.134 | | Etotal =649.920 grad(E)=0.726 E(BOND)=106.427 E(ANGL)=67.750 | | E(DIHE)=172.031 E(IMPR)=19.903 E(VDW )=100.026 E(ELEC)=475.800 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=12.342 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2156.022 E(kin)=8712.628 temperature=506.837 | | Etotal =-10868.650 grad(E)=34.623 E(BOND)=2639.907 E(ANGL)=2398.923 | | E(DIHE)=1943.891 E(IMPR)=205.433 E(VDW )=624.953 E(ELEC)=-18765.163 | | E(HARM)=0.000 E(CDIH)=19.175 E(NCS )=0.000 E(NOE )=64.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.848 E(kin)=8616.956 temperature=501.272 | | Etotal =-10714.804 grad(E)=34.870 E(BOND)=2641.281 E(ANGL)=2458.611 | | E(DIHE)=1952.937 E(IMPR)=206.268 E(VDW )=679.428 E(ELEC)=-18765.669 | | E(HARM)=0.000 E(CDIH)=27.964 E(NCS )=0.000 E(NOE )=84.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.762 E(kin)=49.392 temperature=2.873 | | Etotal =62.393 grad(E)=0.314 E(BOND)=33.414 E(ANGL)=33.200 | | E(DIHE)=4.915 E(IMPR)=3.885 E(VDW )=24.441 E(ELEC)=15.648 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=11.534 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1398.846 E(kin)=8625.957 temperature=501.795 | | Etotal =-10024.803 grad(E)=35.568 E(BOND)=2726.333 E(ANGL)=2442.557 | | E(DIHE)=2048.223 E(IMPR)=196.684 E(VDW )=617.331 E(ELEC)=-18157.432 | | E(HARM)=0.000 E(CDIH)=22.823 E(NCS )=0.000 E(NOE )=78.677 | | 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 450 steps ----------------------- | E(kin)+E(total)=672.891 E(kin)=69.064 temperature=4.018 | | Etotal =659.855 grad(E)=0.735 E(BOND)=105.340 E(ANGL)=65.075 | | E(DIHE)=165.662 E(IMPR)=19.112 E(VDW )=97.169 E(ELEC)=497.497 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=12.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2174.299 E(kin)=8610.966 temperature=500.923 | | Etotal =-10785.265 grad(E)=34.753 E(BOND)=2635.615 E(ANGL)=2427.804 | | E(DIHE)=1904.704 E(IMPR)=214.497 E(VDW )=524.333 E(ELEC)=-18583.161 | | E(HARM)=0.000 E(CDIH)=22.174 E(NCS )=0.000 E(NOE )=68.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.225 E(kin)=8595.773 temperature=500.039 | | Etotal =-10782.999 grad(E)=34.791 E(BOND)=2624.239 E(ANGL)=2437.789 | | E(DIHE)=1930.763 E(IMPR)=218.216 E(VDW )=564.315 E(ELEC)=-18652.261 | | E(HARM)=0.000 E(CDIH)=24.268 E(NCS )=0.000 E(NOE )=69.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.370 E(kin)=45.254 temperature=2.633 | | Etotal =54.353 grad(E)=0.296 E(BOND)=38.081 E(ANGL)=39.360 | | E(DIHE)=12.660 E(IMPR)=10.845 E(VDW )=33.403 E(ELEC)=58.782 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=4.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1477.684 E(kin)=8622.939 temperature=501.620 | | Etotal =-10100.623 grad(E)=35.490 E(BOND)=2716.123 E(ANGL)=2442.081 | | E(DIHE)=2036.477 E(IMPR)=198.837 E(VDW )=612.030 E(ELEC)=-18206.915 | | E(HARM)=0.000 E(CDIH)=22.967 E(NCS )=0.000 E(NOE )=77.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=680.843 E(kin)=67.673 temperature=3.937 | | Etotal =666.258 grad(E)=0.741 E(BOND)=105.214 E(ANGL)=62.994 | | E(DIHE)=161.113 E(IMPR)=19.551 E(VDW )=94.139 E(ELEC)=495.112 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=12.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2224.271 E(kin)=8667.909 temperature=504.236 | | Etotal =-10892.179 grad(E)=34.312 E(BOND)=2618.548 E(ANGL)=2350.174 | | E(DIHE)=1933.980 E(IMPR)=218.135 E(VDW )=565.316 E(ELEC)=-18675.782 | | E(HARM)=0.000 E(CDIH)=20.033 E(NCS )=0.000 E(NOE )=77.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.427 E(kin)=8601.224 temperature=500.356 | | Etotal =-10814.651 grad(E)=34.748 E(BOND)=2617.288 E(ANGL)=2425.965 | | E(DIHE)=1918.930 E(IMPR)=218.109 E(VDW )=517.008 E(ELEC)=-18615.341 | | E(HARM)=0.000 E(CDIH)=22.517 E(NCS )=0.000 E(NOE )=80.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.128 E(kin)=54.737 temperature=3.184 | | Etotal =66.730 grad(E)=0.457 E(BOND)=36.818 E(ANGL)=47.357 | | E(DIHE)=12.600 E(IMPR)=5.513 E(VDW )=24.433 E(ELEC)=34.112 | | E(HARM)=0.000 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=9.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1544.570 E(kin)=8620.965 temperature=501.505 | | Etotal =-10165.535 grad(E)=35.423 E(BOND)=2707.138 E(ANGL)=2440.616 | | E(DIHE)=2025.791 E(IMPR)=200.589 E(VDW )=603.391 E(ELEC)=-18244.044 | | E(HARM)=0.000 E(CDIH)=22.926 E(NCS )=0.000 E(NOE )=78.058 | | 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 550 steps ----------------------- | E(kin)+E(total)=682.829 E(kin)=66.893 temperature=3.891 | | Etotal =667.896 grad(E)=0.751 E(BOND)=104.853 E(ANGL)=61.910 | | E(DIHE)=157.334 E(IMPR)=19.518 E(VDW )=94.112 E(ELEC)=486.562 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=11.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2562.343 E(kin)=8625.449 temperature=501.766 | | Etotal =-11187.791 grad(E)=34.129 E(BOND)=2552.232 E(ANGL)=2391.758 | | E(DIHE)=1891.604 E(IMPR)=218.828 E(VDW )=418.643 E(ELEC)=-18778.998 | | E(HARM)=0.000 E(CDIH)=28.459 E(NCS )=0.000 E(NOE )=89.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2415.001 E(kin)=8635.835 temperature=502.370 | | Etotal =-11050.836 grad(E)=34.566 E(BOND)=2597.118 E(ANGL)=2381.204 | | E(DIHE)=1919.750 E(IMPR)=208.420 E(VDW )=468.372 E(ELEC)=-18723.337 | | E(HARM)=0.000 E(CDIH)=18.455 E(NCS )=0.000 E(NOE )=79.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.321 E(kin)=56.281 temperature=3.274 | | Etotal =115.043 grad(E)=0.461 E(BOND)=41.153 E(ANGL)=40.824 | | E(DIHE)=8.672 E(IMPR)=6.129 E(VDW )=65.065 E(ELEC)=27.480 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=7.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1617.106 E(kin)=8622.204 temperature=501.577 | | Etotal =-10239.310 grad(E)=35.351 E(BOND)=2697.970 E(ANGL)=2435.665 | | E(DIHE)=2016.954 E(IMPR)=201.242 E(VDW )=592.140 E(ELEC)=-18283.986 | | E(HARM)=0.000 E(CDIH)=22.554 E(NCS )=0.000 E(NOE )=78.152 | | 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 600 steps ----------------------- | E(kin)+E(total)=697.346 E(kin)=66.202 temperature=3.851 | | Etotal =685.482 grad(E)=0.769 E(BOND)=105.564 E(ANGL)=62.626 | | E(DIHE)=153.481 E(IMPR)=18.895 E(VDW )=99.319 E(ELEC)=484.381 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=11.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2564.802 E(kin)=8656.284 temperature=503.559 | | Etotal =-11221.086 grad(E)=33.893 E(BOND)=2532.863 E(ANGL)=2445.345 | | E(DIHE)=1912.038 E(IMPR)=208.123 E(VDW )=575.136 E(ELEC)=-19016.371 | | E(HARM)=0.000 E(CDIH)=32.836 E(NCS )=0.000 E(NOE )=88.943 | | 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)=-2486.661 E(kin)=8595.804 temperature=500.041 | | Etotal =-11082.465 grad(E)=34.507 E(BOND)=2591.963 E(ANGL)=2397.458 | | E(DIHE)=1893.917 E(IMPR)=219.031 E(VDW )=536.423 E(ELEC)=-18832.138 | | E(HARM)=0.000 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=89.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.509 E(kin)=52.514 temperature=3.055 | | Etotal =70.574 grad(E)=0.321 E(BOND)=36.996 E(ANGL)=46.912 | | E(DIHE)=7.394 E(IMPR)=7.431 E(VDW )=35.254 E(ELEC)=96.437 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=3.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1683.995 E(kin)=8620.173 temperature=501.459 | | Etotal =-10304.168 grad(E)=35.286 E(BOND)=2689.816 E(ANGL)=2432.726 | | E(DIHE)=2007.490 E(IMPR)=202.610 E(VDW )=587.854 E(ELEC)=-18326.151 | | E(HARM)=0.000 E(CDIH)=22.477 E(NCS )=0.000 E(NOE )=79.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=709.057 E(kin)=65.629 temperature=3.818 | | Etotal =696.134 grad(E)=0.777 E(BOND)=105.782 E(ANGL)=62.396 | | E(DIHE)=151.074 E(IMPR)=18.875 E(VDW )=97.065 E(ELEC)=488.495 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=11.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2539.748 E(kin)=8622.289 temperature=501.582 | | Etotal =-11162.037 grad(E)=34.276 E(BOND)=2565.541 E(ANGL)=2370.282 | | E(DIHE)=1922.824 E(IMPR)=224.373 E(VDW )=409.824 E(ELEC)=-18769.124 | | E(HARM)=0.000 E(CDIH)=18.888 E(NCS )=0.000 E(NOE )=95.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.309 E(kin)=8591.951 temperature=499.817 | | Etotal =-11139.259 grad(E)=34.497 E(BOND)=2600.034 E(ANGL)=2427.842 | | E(DIHE)=1895.649 E(IMPR)=220.033 E(VDW )=542.715 E(ELEC)=-18930.361 | | E(HARM)=0.000 E(CDIH)=24.532 E(NCS )=0.000 E(NOE )=80.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.882 E(kin)=52.276 temperature=3.041 | | Etotal =62.483 grad(E)=0.326 E(BOND)=34.801 E(ANGL)=42.817 | | E(DIHE)=12.857 E(IMPR)=7.272 E(VDW )=72.555 E(ELEC)=98.821 | | E(HARM)=0.000 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=11.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1745.660 E(kin)=8618.157 temperature=501.341 | | Etotal =-10363.817 grad(E)=35.230 E(BOND)=2683.403 E(ANGL)=2432.377 | | E(DIHE)=1999.501 E(IMPR)=203.855 E(VDW )=584.630 E(ELEC)=-18369.309 | | E(HARM)=0.000 E(CDIH)=22.623 E(NCS )=0.000 E(NOE )=79.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=718.601 E(kin)=65.173 temperature=3.791 | | Etotal =704.643 grad(E)=0.781 E(BOND)=104.936 E(ANGL)=61.218 | | E(DIHE)=148.440 E(IMPR)=18.834 E(VDW )=96.228 E(ELEC)=496.482 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=11.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2640.724 E(kin)=8595.542 temperature=500.026 | | Etotal =-11236.266 grad(E)=34.581 E(BOND)=2591.977 E(ANGL)=2409.770 | | E(DIHE)=1898.500 E(IMPR)=217.705 E(VDW )=566.917 E(ELEC)=-19021.701 | | E(HARM)=0.000 E(CDIH)=16.525 E(NCS )=0.000 E(NOE )=84.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.691 E(kin)=8608.164 temperature=500.760 | | Etotal =-11223.855 grad(E)=34.433 E(BOND)=2589.925 E(ANGL)=2404.958 | | E(DIHE)=1912.707 E(IMPR)=213.495 E(VDW )=482.590 E(ELEC)=-18927.472 | | E(HARM)=0.000 E(CDIH)=22.760 E(NCS )=0.000 E(NOE )=77.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.390 E(kin)=52.974 temperature=3.082 | | Etotal =80.773 grad(E)=0.215 E(BOND)=32.500 E(ANGL)=39.092 | | E(DIHE)=12.957 E(IMPR)=7.622 E(VDW )=68.831 E(ELEC)=106.179 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=9.845 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1803.662 E(kin)=8617.491 temperature=501.303 | | Etotal =-10421.153 grad(E)=35.177 E(BOND)=2677.171 E(ANGL)=2430.549 | | E(DIHE)=1993.715 E(IMPR)=204.497 E(VDW )=577.827 E(ELEC)=-18406.520 | | E(HARM)=0.000 E(CDIH)=22.632 E(NCS )=0.000 E(NOE )=78.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=727.599 E(kin)=64.480 temperature=3.751 | | Etotal =714.058 grad(E)=0.782 E(BOND)=104.363 E(ANGL)=60.386 | | E(DIHE)=145.071 E(IMPR)=18.459 E(VDW )=98.011 E(ELEC)=500.198 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=11.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2583.890 E(kin)=8574.572 temperature=498.806 | | Etotal =-11158.462 grad(E)=34.708 E(BOND)=2609.799 E(ANGL)=2370.175 | | E(DIHE)=1893.824 E(IMPR)=189.608 E(VDW )=513.503 E(ELEC)=-18838.337 | | E(HARM)=0.000 E(CDIH)=27.328 E(NCS )=0.000 E(NOE )=75.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.412 E(kin)=8588.607 temperature=499.622 | | Etotal =-11222.019 grad(E)=34.383 E(BOND)=2589.209 E(ANGL)=2397.391 | | E(DIHE)=1906.687 E(IMPR)=203.396 E(VDW )=576.761 E(ELEC)=-18998.057 | | E(HARM)=0.000 E(CDIH)=22.329 E(NCS )=0.000 E(NOE )=80.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.799 E(kin)=44.432 temperature=2.585 | | Etotal =53.049 grad(E)=0.227 E(BOND)=29.823 E(ANGL)=41.800 | | E(DIHE)=9.185 E(IMPR)=8.386 E(VDW )=25.899 E(ELEC)=76.820 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1855.521 E(kin)=8615.686 temperature=501.198 | | Etotal =-10471.207 grad(E)=35.127 E(BOND)=2671.673 E(ANGL)=2428.477 | | E(DIHE)=1988.276 E(IMPR)=204.428 E(VDW )=577.760 E(ELEC)=-18443.491 | | E(HARM)=0.000 E(CDIH)=22.614 E(NCS )=0.000 E(NOE )=79.056 | | 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 800 steps ----------------------- | E(kin)+E(total)=732.605 E(kin)=63.797 temperature=3.711 | | Etotal =718.170 grad(E)=0.783 E(BOND)=103.537 E(ANGL)=59.935 | | E(DIHE)=142.054 E(IMPR)=17.997 E(VDW )=95.120 E(ELEC)=505.403 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=11.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2514.538 E(kin)=8626.387 temperature=501.820 | | Etotal =-11140.925 grad(E)=34.347 E(BOND)=2578.971 E(ANGL)=2364.725 | | E(DIHE)=1927.645 E(IMPR)=200.132 E(VDW )=451.545 E(ELEC)=-18760.008 | | E(HARM)=0.000 E(CDIH)=15.124 E(NCS )=0.000 E(NOE )=80.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.511 E(kin)=8586.628 temperature=499.507 | | Etotal =-11083.139 grad(E)=34.487 E(BOND)=2595.608 E(ANGL)=2390.285 | | E(DIHE)=1915.012 E(IMPR)=203.967 E(VDW )=503.154 E(ELEC)=-18789.182 | | E(HARM)=0.000 E(CDIH)=23.681 E(NCS )=0.000 E(NOE )=74.336 | | 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)=44.715 E(kin)=44.298 temperature=2.577 | | Etotal =49.870 grad(E)=0.145 E(BOND)=29.624 E(ANGL)=34.699 | | E(DIHE)=14.768 E(IMPR)=8.005 E(VDW )=54.468 E(ELEC)=60.724 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=7.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1893.227 E(kin)=8613.977 temperature=501.098 | | Etotal =-10507.203 grad(E)=35.090 E(BOND)=2667.199 E(ANGL)=2426.230 | | E(DIHE)=1983.966 E(IMPR)=204.401 E(VDW )=573.372 E(ELEC)=-18463.826 | | E(HARM)=0.000 E(CDIH)=22.676 E(NCS )=0.000 E(NOE )=78.778 | | 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 850 steps ----------------------- | E(kin)+E(total)=726.638 E(kin)=63.189 temperature=3.676 | | Etotal =711.552 grad(E)=0.775 E(BOND)=102.280 E(ANGL)=59.435 | | E(DIHE)=138.932 E(IMPR)=17.568 E(VDW )=94.859 E(ELEC)=497.232 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=11.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2747.541 E(kin)=8573.181 temperature=498.725 | | Etotal =-11320.722 grad(E)=34.133 E(BOND)=2602.756 E(ANGL)=2405.198 | | E(DIHE)=1894.523 E(IMPR)=204.267 E(VDW )=561.517 E(ELEC)=-19100.642 | | E(HARM)=0.000 E(CDIH)=23.698 E(NCS )=0.000 E(NOE )=87.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2589.730 E(kin)=8623.048 temperature=501.626 | | Etotal =-11212.778 grad(E)=34.363 E(BOND)=2581.980 E(ANGL)=2391.539 | | E(DIHE)=1910.615 E(IMPR)=202.397 E(VDW )=453.059 E(ELEC)=-18851.656 | | E(HARM)=0.000 E(CDIH)=20.092 E(NCS )=0.000 E(NOE )=79.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.652 E(kin)=48.397 temperature=2.815 | | Etotal =99.723 grad(E)=0.218 E(BOND)=41.393 E(ANGL)=29.139 | | E(DIHE)=16.043 E(IMPR)=9.966 E(VDW )=41.358 E(ELEC)=107.940 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=5.834 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1931.921 E(kin)=8614.481 temperature=501.128 | | Etotal =-10546.402 grad(E)=35.049 E(BOND)=2662.464 E(ANGL)=2424.303 | | E(DIHE)=1979.891 E(IMPR)=204.290 E(VDW )=566.688 E(ELEC)=-18485.372 | | E(HARM)=0.000 E(CDIH)=22.533 E(NCS )=0.000 E(NOE )=78.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=724.189 E(kin)=62.494 temperature=3.635 | | Etotal =710.529 grad(E)=0.773 E(BOND)=101.766 E(ANGL)=58.707 | | E(DIHE)=136.112 E(IMPR)=17.240 E(VDW )=96.710 E(ELEC)=491.979 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=10.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2706.557 E(kin)=8612.481 temperature=501.011 | | Etotal =-11319.038 grad(E)=34.074 E(BOND)=2582.253 E(ANGL)=2364.790 | | E(DIHE)=1897.999 E(IMPR)=214.988 E(VDW )=502.898 E(ELEC)=-18975.218 | | E(HARM)=0.000 E(CDIH)=17.170 E(NCS )=0.000 E(NOE )=76.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2762.731 E(kin)=8589.921 temperature=499.699 | | Etotal =-11352.651 grad(E)=34.179 E(BOND)=2560.010 E(ANGL)=2415.369 | | E(DIHE)=1887.496 E(IMPR)=206.099 E(VDW )=614.242 E(ELEC)=-19130.438 | | E(HARM)=0.000 E(CDIH)=21.077 E(NCS )=0.000 E(NOE )=73.494 | | 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)=39.717 E(kin)=51.893 temperature=3.019 | | Etotal =65.207 grad(E)=0.264 E(BOND)=34.388 E(ANGL)=28.989 | | E(DIHE)=10.255 E(IMPR)=4.221 E(VDW )=75.748 E(ELEC)=126.216 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1975.648 E(kin)=8613.188 temperature=501.052 | | Etotal =-10588.836 grad(E)=35.003 E(BOND)=2657.072 E(ANGL)=2423.833 | | E(DIHE)=1975.028 E(IMPR)=204.385 E(VDW )=569.191 E(ELEC)=-18519.323 | | E(HARM)=0.000 E(CDIH)=22.456 E(NCS )=0.000 E(NOE )=78.522 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=728.935 E(kin)=62.223 temperature=3.620 | | Etotal =714.784 grad(E)=0.780 E(BOND)=101.965 E(ANGL)=57.562 | | E(DIHE)=134.099 E(IMPR)=16.813 E(VDW )=96.308 E(ELEC)=500.890 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=10.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2619.021 E(kin)=8593.433 temperature=499.903 | | Etotal =-11212.453 grad(E)=34.313 E(BOND)=2606.192 E(ANGL)=2356.633 | | E(DIHE)=1927.464 E(IMPR)=207.896 E(VDW )=456.318 E(ELEC)=-18875.203 | | E(HARM)=0.000 E(CDIH)=25.992 E(NCS )=0.000 E(NOE )=82.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2672.530 E(kin)=8584.362 temperature=499.375 | | Etotal =-11256.892 grad(E)=34.315 E(BOND)=2568.567 E(ANGL)=2365.440 | | E(DIHE)=1915.166 E(IMPR)=202.988 E(VDW )=457.853 E(ELEC)=-18866.659 | | E(HARM)=0.000 E(CDIH)=23.061 E(NCS )=0.000 E(NOE )=76.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.834 E(kin)=43.266 temperature=2.517 | | Etotal =52.517 grad(E)=0.236 E(BOND)=38.457 E(ANGL)=36.628 | | E(DIHE)=10.536 E(IMPR)=8.996 E(VDW )=35.990 E(ELEC)=49.186 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=3.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2010.492 E(kin)=8611.747 temperature=500.969 | | Etotal =-10622.239 grad(E)=34.969 E(BOND)=2652.647 E(ANGL)=2420.913 | | E(DIHE)=1972.035 E(IMPR)=204.315 E(VDW )=563.624 E(ELEC)=-18536.690 | | E(HARM)=0.000 E(CDIH)=22.486 E(NCS )=0.000 E(NOE )=78.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=726.562 E(kin)=61.735 temperature=3.591 | | Etotal =711.834 grad(E)=0.777 E(BOND)=101.602 E(ANGL)=58.110 | | E(DIHE)=131.374 E(IMPR)=16.513 E(VDW )=97.289 E(ELEC)=494.164 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=10.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2631.946 E(kin)=8702.993 temperature=506.277 | | Etotal =-11334.938 grad(E)=34.023 E(BOND)=2510.171 E(ANGL)=2370.348 | | E(DIHE)=1921.829 E(IMPR)=201.598 E(VDW )=383.528 E(ELEC)=-18831.424 | | E(HARM)=0.000 E(CDIH)=22.603 E(NCS )=0.000 E(NOE )=86.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2662.248 E(kin)=8598.992 temperature=500.227 | | Etotal =-11261.240 grad(E)=34.286 E(BOND)=2564.729 E(ANGL)=2387.956 | | E(DIHE)=1921.315 E(IMPR)=206.091 E(VDW )=370.727 E(ELEC)=-18810.970 | | E(HARM)=0.000 E(CDIH)=19.157 E(NCS )=0.000 E(NOE )=79.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.166 E(kin)=53.665 temperature=3.122 | | Etotal =57.884 grad(E)=0.247 E(BOND)=41.303 E(ANGL)=30.453 | | E(DIHE)=4.383 E(IMPR)=5.064 E(VDW )=21.110 E(ELEC)=25.561 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2041.528 E(kin)=8611.139 temperature=500.933 | | Etotal =-10652.667 grad(E)=34.936 E(BOND)=2648.460 E(ANGL)=2419.343 | | E(DIHE)=1969.620 E(IMPR)=204.400 E(VDW )=554.438 E(ELEC)=-18549.751 | | E(HARM)=0.000 E(CDIH)=22.328 E(NCS )=0.000 E(NOE )=78.494 | | 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 1050 steps ----------------------- | E(kin)+E(total)=722.545 E(kin)=61.435 temperature=3.574 | | Etotal =707.995 grad(E)=0.774 E(BOND)=101.308 E(ANGL)=57.527 | | E(DIHE)=128.666 E(IMPR)=16.157 E(VDW )=103.553 E(ELEC)=485.811 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=10.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2739.614 E(kin)=8586.388 temperature=499.493 | | Etotal =-11326.001 grad(E)=34.288 E(BOND)=2578.615 E(ANGL)=2354.255 | | E(DIHE)=1884.816 E(IMPR)=187.169 E(VDW )=477.356 E(ELEC)=-18884.738 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=55.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2685.361 E(kin)=8606.896 temperature=500.686 | | Etotal =-11292.257 grad(E)=34.255 E(BOND)=2554.415 E(ANGL)=2392.817 | | E(DIHE)=1907.453 E(IMPR)=194.761 E(VDW )=376.133 E(ELEC)=-18805.351 | | E(HARM)=0.000 E(CDIH)=20.682 E(NCS )=0.000 E(NOE )=66.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.528 E(kin)=47.868 temperature=2.785 | | Etotal =63.451 grad(E)=0.182 E(BOND)=37.782 E(ANGL)=42.032 | | E(DIHE)=14.080 E(IMPR)=6.496 E(VDW )=33.795 E(ELEC)=51.234 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=7.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2070.793 E(kin)=8610.946 temperature=500.922 | | Etotal =-10681.740 grad(E)=34.905 E(BOND)=2644.186 E(ANGL)=2418.138 | | E(DIHE)=1966.794 E(IMPR)=203.962 E(VDW )=546.333 E(ELEC)=-18561.369 | | E(HARM)=0.000 E(CDIH)=22.253 E(NCS )=0.000 E(NOE )=77.964 | | 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 1100 steps ----------------------- | E(kin)+E(total)=718.624 E(kin)=60.890 temperature=3.542 | | Etotal =704.560 grad(E)=0.770 E(BOND)=101.219 E(ANGL)=57.182 | | E(DIHE)=126.409 E(IMPR)=15.973 E(VDW )=108.014 E(ELEC)=477.743 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=10.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2685.698 E(kin)=8611.705 temperature=500.966 | | Etotal =-11297.403 grad(E)=34.192 E(BOND)=2546.517 E(ANGL)=2352.959 | | E(DIHE)=1910.320 E(IMPR)=189.534 E(VDW )=330.199 E(ELEC)=-18719.324 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=76.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2675.418 E(kin)=8588.965 temperature=499.643 | | Etotal =-11264.383 grad(E)=34.234 E(BOND)=2553.796 E(ANGL)=2361.831 | | E(DIHE)=1909.308 E(IMPR)=192.344 E(VDW )=462.321 E(ELEC)=-18840.136 | | E(HARM)=0.000 E(CDIH)=24.090 E(NCS )=0.000 E(NOE )=72.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.399 E(kin)=47.095 temperature=2.740 | | Etotal =50.705 grad(E)=0.191 E(BOND)=33.355 E(ANGL)=35.820 | | E(DIHE)=8.976 E(IMPR)=3.650 E(VDW )=58.659 E(ELEC)=59.489 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=11.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2097.081 E(kin)=8609.991 temperature=500.866 | | Etotal =-10707.072 grad(E)=34.876 E(BOND)=2640.256 E(ANGL)=2415.690 | | E(DIHE)=1964.295 E(IMPR)=203.457 E(VDW )=542.681 E(ELEC)=-18573.489 | | E(HARM)=0.000 E(CDIH)=22.333 E(NCS )=0.000 E(NOE )=77.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=713.602 E(kin)=60.522 temperature=3.521 | | Etotal =699.322 grad(E)=0.766 E(BOND)=100.936 E(ANGL)=57.578 | | E(DIHE)=124.199 E(IMPR)=15.819 E(VDW )=107.717 E(ELEC)=470.851 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=10.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2586.375 E(kin)=8578.977 temperature=499.062 | | Etotal =-11165.352 grad(E)=34.496 E(BOND)=2605.649 E(ANGL)=2385.750 | | E(DIHE)=1873.098 E(IMPR)=217.048 E(VDW )=394.293 E(ELEC)=-18725.058 | | E(HARM)=0.000 E(CDIH)=17.265 E(NCS )=0.000 E(NOE )=66.602 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2639.647 E(kin)=8582.287 temperature=499.255 | | Etotal =-11221.934 grad(E)=34.362 E(BOND)=2562.323 E(ANGL)=2363.231 | | E(DIHE)=1884.846 E(IMPR)=202.402 E(VDW )=379.838 E(ELEC)=-18713.381 | | E(HARM)=0.000 E(CDIH)=20.033 E(NCS )=0.000 E(NOE )=78.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.301 E(kin)=38.800 temperature=2.257 | | Etotal =52.030 grad(E)=0.239 E(BOND)=38.053 E(ANGL)=41.937 | | E(DIHE)=18.193 E(IMPR)=7.538 E(VDW )=35.957 E(ELEC)=36.185 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=6.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2119.688 E(kin)=8608.836 temperature=500.799 | | Etotal =-10728.525 grad(E)=34.855 E(BOND)=2637.008 E(ANGL)=2413.504 | | E(DIHE)=1960.984 E(IMPR)=203.413 E(VDW )=535.895 E(ELEC)=-18579.318 | | E(HARM)=0.000 E(CDIH)=22.237 E(NCS )=0.000 E(NOE )=77.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=706.982 E(kin)=60.031 temperature=3.492 | | Etotal =692.367 grad(E)=0.759 E(BOND)=100.331 E(ANGL)=57.968 | | E(DIHE)=122.672 E(IMPR)=15.564 E(VDW )=110.599 E(ELEC)=461.843 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=10.452 | | 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 687168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2542.941 E(kin)=8588.997 temperature=499.645 | | Etotal =-11131.938 grad(E)=34.392 E(BOND)=2616.895 E(ANGL)=2428.286 | | E(DIHE)=1897.629 E(IMPR)=204.894 E(VDW )=374.321 E(ELEC)=-18733.568 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=62.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.688 E(kin)=8588.947 temperature=499.642 | | Etotal =-11176.635 grad(E)=34.441 E(BOND)=2573.632 E(ANGL)=2411.867 | | E(DIHE)=1883.188 E(IMPR)=211.400 E(VDW )=365.211 E(ELEC)=-18712.882 | | E(HARM)=0.000 E(CDIH)=21.280 E(NCS )=0.000 E(NOE )=69.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.336 E(kin)=34.542 temperature=2.009 | | Etotal =43.462 grad(E)=0.174 E(BOND)=25.495 E(ANGL)=42.667 | | E(DIHE)=11.361 E(IMPR)=7.964 E(VDW )=20.910 E(ELEC)=24.034 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=6.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2138.408 E(kin)=8608.041 temperature=500.753 | | Etotal =-10746.449 grad(E)=34.838 E(BOND)=2634.473 E(ANGL)=2413.438 | | E(DIHE)=1957.872 E(IMPR)=203.732 E(VDW )=529.068 E(ELEC)=-18584.660 | | E(HARM)=0.000 E(CDIH)=22.199 E(NCS )=0.000 E(NOE )=77.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=698.758 E(kin)=59.350 temperature=3.453 | | Etotal =684.093 grad(E)=0.749 E(BOND)=99.217 E(ANGL)=57.435 | | E(DIHE)=121.178 E(IMPR)=15.412 E(VDW )=113.486 E(ELEC)=453.294 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=10.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2490.178 E(kin)=8701.110 temperature=506.167 | | Etotal =-11191.288 grad(E)=34.614 E(BOND)=2596.496 E(ANGL)=2393.353 | | E(DIHE)=1867.379 E(IMPR)=216.468 E(VDW )=355.659 E(ELEC)=-18714.827 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=77.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2534.168 E(kin)=8592.746 temperature=499.863 | | Etotal =-11126.914 grad(E)=34.603 E(BOND)=2591.114 E(ANGL)=2415.889 | | E(DIHE)=1891.233 E(IMPR)=206.812 E(VDW )=380.496 E(ELEC)=-18704.167 | | E(HARM)=0.000 E(CDIH)=19.130 E(NCS )=0.000 E(NOE )=72.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.707 E(kin)=48.666 temperature=2.831 | | Etotal =61.781 grad(E)=0.159 E(BOND)=28.893 E(ANGL)=30.175 | | E(DIHE)=8.929 E(IMPR)=6.683 E(VDW )=31.202 E(ELEC)=37.940 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=11.123 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2153.630 E(kin)=8607.453 temperature=500.719 | | Etotal =-10761.082 grad(E)=34.829 E(BOND)=2632.806 E(ANGL)=2413.533 | | E(DIHE)=1955.309 E(IMPR)=203.851 E(VDW )=523.354 E(ELEC)=-18589.257 | | E(HARM)=0.000 E(CDIH)=22.081 E(NCS )=0.000 E(NOE )=77.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=689.458 E(kin)=59.048 temperature=3.435 | | Etotal =674.896 grad(E)=0.736 E(BOND)=97.811 E(ANGL)=56.632 | | E(DIHE)=119.527 E(IMPR)=15.181 E(VDW )=115.055 E(ELEC)=445.147 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=10.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2561.635 E(kin)=8547.426 temperature=497.227 | | Etotal =-11109.061 grad(E)=34.743 E(BOND)=2591.096 E(ANGL)=2455.753 | | E(DIHE)=1871.059 E(IMPR)=199.852 E(VDW )=353.772 E(ELEC)=-18668.864 | | E(HARM)=0.000 E(CDIH)=18.380 E(NCS )=0.000 E(NOE )=69.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2491.602 E(kin)=8600.385 temperature=500.308 | | Etotal =-11091.988 grad(E)=34.652 E(BOND)=2600.473 E(ANGL)=2412.627 | | E(DIHE)=1869.614 E(IMPR)=202.033 E(VDW )=363.112 E(ELEC)=-18634.644 | | E(HARM)=0.000 E(CDIH)=18.266 E(NCS )=0.000 E(NOE )=76.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.619 E(kin)=57.015 temperature=3.317 | | Etotal =69.658 grad(E)=0.285 E(BOND)=39.705 E(ANGL)=48.583 | | E(DIHE)=7.611 E(IMPR)=4.496 E(VDW )=37.895 E(ELEC)=37.746 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=6.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2166.147 E(kin)=8607.191 temperature=500.703 | | Etotal =-10773.338 grad(E)=34.823 E(BOND)=2631.608 E(ANGL)=2413.499 | | E(DIHE)=1952.135 E(IMPR)=203.783 E(VDW )=517.419 E(ELEC)=-18590.938 | | E(HARM)=0.000 E(CDIH)=21.939 E(NCS )=0.000 E(NOE )=77.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=679.619 E(kin)=58.989 temperature=3.432 | | Etotal =665.356 grad(E)=0.725 E(BOND)=96.480 E(ANGL)=56.354 | | E(DIHE)=118.413 E(IMPR)=14.926 E(VDW )=117.116 E(ELEC)=436.970 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=10.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2557.105 E(kin)=8567.246 temperature=498.380 | | Etotal =-11124.351 grad(E)=34.768 E(BOND)=2587.171 E(ANGL)=2417.181 | | E(DIHE)=1861.551 E(IMPR)=199.186 E(VDW )=228.878 E(ELEC)=-18518.602 | | E(HARM)=0.000 E(CDIH)=17.393 E(NCS )=0.000 E(NOE )=82.892 | | 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)=-2545.393 E(kin)=8595.133 temperature=500.002 | | Etotal =-11140.526 grad(E)=34.574 E(BOND)=2590.398 E(ANGL)=2391.642 | | E(DIHE)=1875.745 E(IMPR)=197.754 E(VDW )=300.887 E(ELEC)=-18598.525 | | E(HARM)=0.000 E(CDIH)=21.476 E(NCS )=0.000 E(NOE )=80.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.630 E(kin)=49.358 temperature=2.871 | | Etotal =51.985 grad(E)=0.245 E(BOND)=34.292 E(ANGL)=46.299 | | E(DIHE)=7.880 E(IMPR)=2.951 E(VDW )=44.452 E(ELEC)=41.541 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=8.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2179.692 E(kin)=8606.760 temperature=500.678 | | Etotal =-10786.452 grad(E)=34.814 E(BOND)=2630.136 E(ANGL)=2412.718 | | E(DIHE)=1949.407 E(IMPR)=203.568 E(VDW )=509.686 E(ELEC)=-18591.209 | | E(HARM)=0.000 E(CDIH)=21.923 E(NCS )=0.000 E(NOE )=77.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=671.091 E(kin)=58.715 temperature=3.416 | | Etotal =656.984 grad(E)=0.715 E(BOND)=95.270 E(ANGL)=56.173 | | E(DIHE)=117.149 E(IMPR)=14.710 E(VDW )=122.113 E(ELEC)=429.170 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=10.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2458.321 E(kin)=8595.174 temperature=500.004 | | Etotal =-11053.495 grad(E)=34.353 E(BOND)=2621.065 E(ANGL)=2396.186 | | E(DIHE)=1880.427 E(IMPR)=197.997 E(VDW )=380.457 E(ELEC)=-18614.147 | | E(HARM)=0.000 E(CDIH)=12.266 E(NCS )=0.000 E(NOE )=72.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.522 E(kin)=8582.652 temperature=499.276 | | Etotal =-11114.174 grad(E)=34.582 E(BOND)=2596.814 E(ANGL)=2397.402 | | E(DIHE)=1876.600 E(IMPR)=202.565 E(VDW )=278.460 E(ELEC)=-18563.230 | | E(HARM)=0.000 E(CDIH)=19.170 E(NCS )=0.000 E(NOE )=78.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.972 E(kin)=49.400 temperature=2.874 | | Etotal =63.508 grad(E)=0.244 E(BOND)=36.981 E(ANGL)=50.996 | | E(DIHE)=5.546 E(IMPR)=6.791 E(VDW )=42.909 E(ELEC)=38.223 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=10.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2191.824 E(kin)=8605.929 temperature=500.630 | | Etotal =-10797.753 grad(E)=34.806 E(BOND)=2628.987 E(ANGL)=2412.190 | | E(DIHE)=1946.897 E(IMPR)=203.533 E(VDW )=501.712 E(ELEC)=-18590.244 | | E(HARM)=0.000 E(CDIH)=21.828 E(NCS )=0.000 E(NOE )=77.343 | | 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 1450 steps ----------------------- | E(kin)+E(total)=662.572 E(kin)=58.584 temperature=3.408 | | Etotal =648.428 grad(E)=0.706 E(BOND)=94.061 E(ANGL)=56.072 | | E(DIHE)=115.880 E(IMPR)=14.510 E(VDW )=127.440 E(ELEC)=421.797 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=10.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2411.140 E(kin)=8547.028 temperature=497.204 | | Etotal =-10958.168 grad(E)=34.669 E(BOND)=2649.672 E(ANGL)=2364.830 | | E(DIHE)=1891.826 E(IMPR)=213.704 E(VDW )=347.267 E(ELEC)=-18523.082 | | E(HARM)=0.000 E(CDIH)=26.272 E(NCS )=0.000 E(NOE )=71.344 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2447.064 E(kin)=8588.170 temperature=499.597 | | Etotal =-11035.234 grad(E)=34.696 E(BOND)=2602.850 E(ANGL)=2404.651 | | E(DIHE)=1885.415 E(IMPR)=212.780 E(VDW )=372.462 E(ELEC)=-18600.581 | | E(HARM)=0.000 E(CDIH)=17.901 E(NCS )=0.000 E(NOE )=69.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.290 E(kin)=53.044 temperature=3.086 | | Etotal =60.477 grad(E)=0.297 E(BOND)=29.126 E(ANGL)=49.462 | | E(DIHE)=10.940 E(IMPR)=8.596 E(VDW )=23.027 E(ELEC)=41.501 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2200.332 E(kin)=8605.337 temperature=500.596 | | Etotal =-10805.669 grad(E)=34.802 E(BOND)=2628.116 E(ANGL)=2411.939 | | E(DIHE)=1944.847 E(IMPR)=203.842 E(VDW )=497.404 E(ELEC)=-18590.589 | | E(HARM)=0.000 E(CDIH)=21.697 E(NCS )=0.000 E(NOE )=77.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=653.066 E(kin)=58.495 temperature=3.403 | | Etotal =639.049 grad(E)=0.696 E(BOND)=92.752 E(ANGL)=55.881 | | E(DIHE)=114.483 E(IMPR)=14.448 E(VDW )=127.497 E(ELEC)=414.780 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=10.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2370.273 E(kin)=8627.311 temperature=501.874 | | Etotal =-10997.584 grad(E)=34.420 E(BOND)=2563.090 E(ANGL)=2391.724 | | E(DIHE)=1872.384 E(IMPR)=204.897 E(VDW )=256.455 E(ELEC)=-18394.608 | | E(HARM)=0.000 E(CDIH)=21.777 E(NCS )=0.000 E(NOE )=86.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2314.251 E(kin)=8592.184 temperature=499.831 | | Etotal =-10906.435 grad(E)=34.753 E(BOND)=2605.797 E(ANGL)=2420.968 | | E(DIHE)=1890.749 E(IMPR)=205.760 E(VDW )=268.210 E(ELEC)=-18400.527 | | E(HARM)=0.000 E(CDIH)=24.353 E(NCS )=0.000 E(NOE )=78.256 | | 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)=40.228 E(kin)=57.658 temperature=3.354 | | Etotal =63.474 grad(E)=0.320 E(BOND)=40.273 E(ANGL)=43.284 | | E(DIHE)=13.620 E(IMPR)=10.624 E(VDW )=42.812 E(ELEC)=66.193 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=6.258 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2204.007 E(kin)=8604.913 temperature=500.571 | | Etotal =-10808.919 grad(E)=34.801 E(BOND)=2627.396 E(ANGL)=2412.230 | | E(DIHE)=1943.102 E(IMPR)=203.903 E(VDW )=490.011 E(ELEC)=-18584.458 | | E(HARM)=0.000 E(CDIH)=21.783 E(NCS )=0.000 E(NOE )=77.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=642.802 E(kin)=58.514 temperature=3.404 | | Etotal =629.012 grad(E)=0.687 E(BOND)=91.615 E(ANGL)=55.542 | | E(DIHE)=113.053 E(IMPR)=14.345 E(VDW )=132.024 E(ELEC)=409.588 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=10.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2235.426 E(kin)=8539.480 temperature=496.765 | | Etotal =-10774.906 grad(E)=34.869 E(BOND)=2637.865 E(ANGL)=2413.294 | | E(DIHE)=1868.531 E(IMPR)=198.737 E(VDW )=278.940 E(ELEC)=-18275.564 | | E(HARM)=0.000 E(CDIH)=24.897 E(NCS )=0.000 E(NOE )=78.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2316.911 E(kin)=8576.942 temperature=498.944 | | Etotal =-10893.853 grad(E)=34.720 E(BOND)=2596.110 E(ANGL)=2421.945 | | E(DIHE)=1860.598 E(IMPR)=201.069 E(VDW )=303.044 E(ELEC)=-18372.177 | | E(HARM)=0.000 E(CDIH)=23.485 E(NCS )=0.000 E(NOE )=72.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.456 E(kin)=47.612 temperature=2.770 | | Etotal =63.378 grad(E)=0.196 E(BOND)=30.268 E(ANGL)=45.742 | | E(DIHE)=10.103 E(IMPR)=8.181 E(VDW )=32.111 E(ELEC)=70.138 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2207.535 E(kin)=8604.038 temperature=500.520 | | Etotal =-10811.573 grad(E)=34.798 E(BOND)=2626.418 E(ANGL)=2412.534 | | E(DIHE)=1940.524 E(IMPR)=203.815 E(VDW )=484.168 E(ELEC)=-18577.824 | | E(HARM)=0.000 E(CDIH)=21.836 E(NCS )=0.000 E(NOE )=76.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=633.022 E(kin)=58.408 temperature=3.398 | | Etotal =619.384 grad(E)=0.677 E(BOND)=90.494 E(ANGL)=55.288 | | E(DIHE)=112.209 E(IMPR)=14.201 E(VDW )=134.075 E(ELEC)=405.015 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=10.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2347.901 E(kin)=8652.703 temperature=503.351 | | Etotal =-11000.604 grad(E)=34.795 E(BOND)=2588.195 E(ANGL)=2346.800 | | E(DIHE)=1898.626 E(IMPR)=204.091 E(VDW )=352.768 E(ELEC)=-18482.075 | | E(HARM)=0.000 E(CDIH)=29.157 E(NCS )=0.000 E(NOE )=61.834 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.033 E(kin)=8611.975 temperature=500.982 | | Etotal =-10927.009 grad(E)=34.781 E(BOND)=2617.862 E(ANGL)=2408.483 | | E(DIHE)=1875.497 E(IMPR)=200.063 E(VDW )=328.088 E(ELEC)=-18452.099 | | E(HARM)=0.000 E(CDIH)=21.099 E(NCS )=0.000 E(NOE )=73.999 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.399 E(kin)=36.619 temperature=2.130 | | Etotal =47.095 grad(E)=0.134 E(BOND)=31.514 E(ANGL)=31.906 | | E(DIHE)=17.810 E(IMPR)=6.572 E(VDW )=31.316 E(ELEC)=64.311 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=12.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2210.792 E(kin)=8604.279 temperature=500.534 | | Etotal =-10815.071 grad(E)=34.798 E(BOND)=2626.159 E(ANGL)=2412.411 | | E(DIHE)=1938.553 E(IMPR)=203.701 E(VDW )=479.438 E(ELEC)=-18574.014 | | E(HARM)=0.000 E(CDIH)=21.814 E(NCS )=0.000 E(NOE )=76.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=623.680 E(kin)=57.884 temperature=3.367 | | Etotal =610.303 grad(E)=0.668 E(BOND)=89.293 E(ANGL)=54.731 | | E(DIHE)=111.100 E(IMPR)=14.046 E(VDW )=134.821 E(ELEC)=399.570 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=10.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2508.960 E(kin)=8618.858 temperature=501.382 | | Etotal =-11127.818 grad(E)=34.546 E(BOND)=2576.208 E(ANGL)=2362.573 | | E(DIHE)=1857.380 E(IMPR)=208.975 E(VDW )=272.300 E(ELEC)=-18501.844 | | E(HARM)=0.000 E(CDIH)=27.227 E(NCS )=0.000 E(NOE )=69.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2463.310 E(kin)=8614.021 temperature=501.101 | | Etotal =-11077.331 grad(E)=34.668 E(BOND)=2601.308 E(ANGL)=2363.494 | | E(DIHE)=1886.107 E(IMPR)=203.577 E(VDW )=348.948 E(ELEC)=-18575.656 | | E(HARM)=0.000 E(CDIH)=22.172 E(NCS )=0.000 E(NOE )=72.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.293 E(kin)=34.850 temperature=2.027 | | Etotal =44.896 grad(E)=0.134 E(BOND)=34.778 E(ANGL)=36.500 | | E(DIHE)=11.708 E(IMPR)=3.330 E(VDW )=49.120 E(ELEC)=64.577 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=11.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2218.219 E(kin)=8604.566 temperature=500.551 | | Etotal =-10822.785 grad(E)=34.794 E(BOND)=2625.428 E(ANGL)=2410.972 | | E(DIHE)=1937.011 E(IMPR)=203.698 E(VDW )=475.600 E(ELEC)=-18574.062 | | E(HARM)=0.000 E(CDIH)=21.824 E(NCS )=0.000 E(NOE )=76.744 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=615.970 E(kin)=57.362 temperature=3.337 | | Etotal =602.941 grad(E)=0.658 E(BOND)=88.272 E(ANGL)=54.907 | | E(DIHE)=109.830 E(IMPR)=13.850 E(VDW )=134.905 E(ELEC)=393.806 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=10.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2456.020 E(kin)=8517.136 temperature=495.465 | | Etotal =-10973.156 grad(E)=35.036 E(BOND)=2670.186 E(ANGL)=2434.568 | | E(DIHE)=1874.836 E(IMPR)=193.100 E(VDW )=429.168 E(ELEC)=-18647.995 | | E(HARM)=0.000 E(CDIH)=23.190 E(NCS )=0.000 E(NOE )=49.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2475.737 E(kin)=8586.764 temperature=499.515 | | Etotal =-11062.501 grad(E)=34.677 E(BOND)=2610.912 E(ANGL)=2387.561 | | E(DIHE)=1868.948 E(IMPR)=205.916 E(VDW )=362.215 E(ELEC)=-18587.444 | | E(HARM)=0.000 E(CDIH)=21.840 E(NCS )=0.000 E(NOE )=67.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.727 E(kin)=43.426 temperature=2.526 | | Etotal =46.093 grad(E)=0.225 E(BOND)=31.393 E(ANGL)=37.559 | | E(DIHE)=8.945 E(IMPR)=4.712 E(VDW )=63.840 E(ELEC)=89.936 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2225.577 E(kin)=8604.057 temperature=500.521 | | Etotal =-10829.634 grad(E)=34.790 E(BOND)=2625.013 E(ANGL)=2410.303 | | E(DIHE)=1935.066 E(IMPR)=203.761 E(VDW )=472.361 E(ELEC)=-18574.445 | | E(HARM)=0.000 E(CDIH)=21.825 E(NCS )=0.000 E(NOE )=76.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=608.633 E(kin)=57.089 temperature=3.321 | | Etotal =595.656 grad(E)=0.650 E(BOND)=87.197 E(ANGL)=54.628 | | E(DIHE)=108.853 E(IMPR)=13.679 E(VDW )=134.731 E(ELEC)=388.444 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=10.358 | | 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 678085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2443.075 E(kin)=8669.361 temperature=504.320 | | Etotal =-11112.436 grad(E)=34.505 E(BOND)=2568.140 E(ANGL)=2344.601 | | E(DIHE)=1862.774 E(IMPR)=193.365 E(VDW )=311.183 E(ELEC)=-18477.805 | | E(HARM)=0.000 E(CDIH)=25.259 E(NCS )=0.000 E(NOE )=60.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.099 E(kin)=8596.009 temperature=500.053 | | Etotal =-11095.108 grad(E)=34.687 E(BOND)=2615.815 E(ANGL)=2366.262 | | E(DIHE)=1860.919 E(IMPR)=188.878 E(VDW )=346.209 E(ELEC)=-18565.772 | | E(HARM)=0.000 E(CDIH)=21.915 E(NCS )=0.000 E(NOE )=70.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.297 E(kin)=55.112 temperature=3.206 | | Etotal =69.509 grad(E)=0.295 E(BOND)=35.144 E(ANGL)=31.566 | | E(DIHE)=6.637 E(IMPR)=5.709 E(VDW )=33.118 E(ELEC)=64.047 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=8.706 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2233.175 E(kin)=8603.833 temperature=500.508 | | Etotal =-10837.008 grad(E)=34.788 E(BOND)=2624.758 E(ANGL)=2409.080 | | E(DIHE)=1933.006 E(IMPR)=203.347 E(VDW )=468.856 E(ELEC)=-18574.204 | | E(HARM)=0.000 E(CDIH)=21.827 E(NCS )=0.000 E(NOE )=76.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=601.855 E(kin)=57.050 temperature=3.319 | | Etotal =589.057 grad(E)=0.643 E(BOND)=86.190 E(ANGL)=54.602 | | E(DIHE)=108.025 E(IMPR)=13.740 E(VDW )=134.568 E(ELEC)=383.162 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=10.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2488.115 E(kin)=8514.436 temperature=495.308 | | Etotal =-11002.551 grad(E)=35.238 E(BOND)=2676.694 E(ANGL)=2404.803 | | E(DIHE)=1868.432 E(IMPR)=197.929 E(VDW )=278.901 E(ELEC)=-18509.633 | | E(HARM)=0.000 E(CDIH)=18.428 E(NCS )=0.000 E(NOE )=61.894 | | 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)=-2443.007 E(kin)=8598.902 temperature=500.221 | | Etotal =-11041.909 grad(E)=34.793 E(BOND)=2624.586 E(ANGL)=2365.698 | | E(DIHE)=1838.627 E(IMPR)=197.757 E(VDW )=347.428 E(ELEC)=-18512.333 | | E(HARM)=0.000 E(CDIH)=21.585 E(NCS )=0.000 E(NOE )=74.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.047 E(kin)=53.983 temperature=3.140 | | Etotal =73.080 grad(E)=0.304 E(BOND)=38.885 E(ANGL)=32.510 | | E(DIHE)=13.549 E(IMPR)=9.864 E(VDW )=30.422 E(ELEC)=51.764 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=7.139 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2238.846 E(kin)=8603.700 temperature=500.500 | | Etotal =-10842.546 grad(E)=34.788 E(BOND)=2624.753 E(ANGL)=2407.908 | | E(DIHE)=1930.456 E(IMPR)=203.196 E(VDW )=465.575 E(ELEC)=-18572.531 | | E(HARM)=0.000 E(CDIH)=21.821 E(NCS )=0.000 E(NOE )=76.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=594.700 E(kin)=56.975 temperature=3.314 | | Etotal =582.115 grad(E)=0.637 E(BOND)=85.258 E(ANGL)=54.579 | | E(DIHE)=107.672 E(IMPR)=13.680 E(VDW )=134.283 E(ELEC)=378.178 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=10.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2405.417 E(kin)=8595.217 temperature=500.007 | | Etotal =-11000.634 grad(E)=35.041 E(BOND)=2626.150 E(ANGL)=2358.137 | | E(DIHE)=1872.208 E(IMPR)=192.636 E(VDW )=323.626 E(ELEC)=-18464.560 | | E(HARM)=0.000 E(CDIH)=17.261 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.114 E(kin)=8586.651 temperature=499.509 | | Etotal =-11055.765 grad(E)=34.778 E(BOND)=2620.131 E(ANGL)=2333.620 | | E(DIHE)=1871.188 E(IMPR)=187.282 E(VDW )=298.444 E(ELEC)=-18451.004 | | E(HARM)=0.000 E(CDIH)=18.601 E(NCS )=0.000 E(NOE )=65.974 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.936 E(kin)=50.769 temperature=2.953 | | Etotal =61.260 grad(E)=0.272 E(BOND)=35.504 E(ANGL)=49.375 | | E(DIHE)=13.204 E(IMPR)=6.731 E(VDW )=25.252 E(ELEC)=39.993 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=8.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2244.906 E(kin)=8603.251 temperature=500.474 | | Etotal =-10848.157 grad(E)=34.787 E(BOND)=2624.632 E(ANGL)=2405.953 | | E(DIHE)=1928.896 E(IMPR)=202.778 E(VDW )=461.176 E(ELEC)=-18569.333 | | E(HARM)=0.000 E(CDIH)=21.736 E(NCS )=0.000 E(NOE )=76.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=588.005 E(kin)=56.886 temperature=3.309 | | Etotal =575.504 grad(E)=0.630 E(BOND)=84.329 E(ANGL)=55.732 | | E(DIHE)=106.690 E(IMPR)=13.780 E(VDW )=135.240 E(ELEC)=373.731 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=10.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2425.817 E(kin)=8656.599 temperature=503.578 | | Etotal =-11082.416 grad(E)=34.702 E(BOND)=2584.159 E(ANGL)=2349.846 | | E(DIHE)=1848.194 E(IMPR)=194.280 E(VDW )=291.945 E(ELEC)=-18439.079 | | E(HARM)=0.000 E(CDIH)=23.323 E(NCS )=0.000 E(NOE )=64.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2352.451 E(kin)=8599.060 temperature=500.230 | | Etotal =-10951.511 grad(E)=34.862 E(BOND)=2619.252 E(ANGL)=2372.870 | | E(DIHE)=1876.986 E(IMPR)=190.502 E(VDW )=276.948 E(ELEC)=-18381.997 | | E(HARM)=0.000 E(CDIH)=18.995 E(NCS )=0.000 E(NOE )=74.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.634 E(kin)=48.366 temperature=2.814 | | Etotal =61.173 grad(E)=0.185 E(BOND)=26.966 E(ANGL)=32.120 | | E(DIHE)=12.291 E(IMPR)=2.797 E(VDW )=17.845 E(ELEC)=42.477 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=6.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2247.663 E(kin)=8603.144 temperature=500.468 | | Etotal =-10850.807 grad(E)=34.789 E(BOND)=2624.494 E(ANGL)=2405.104 | | E(DIHE)=1927.565 E(IMPR)=202.463 E(VDW )=456.453 E(ELEC)=-18564.530 | | E(HARM)=0.000 E(CDIH)=21.666 E(NCS )=0.000 E(NOE )=75.979 | | 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 1950 steps ----------------------- | E(kin)+E(total)=580.697 E(kin)=56.687 temperature=3.298 | | Etotal =568.397 grad(E)=0.622 E(BOND)=83.357 E(ANGL)=55.499 | | E(DIHE)=105.651 E(IMPR)=13.748 E(VDW )=136.664 E(ELEC)=370.158 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=10.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2441.032 E(kin)=8552.138 temperature=497.501 | | Etotal =-10993.169 grad(E)=34.882 E(BOND)=2646.239 E(ANGL)=2355.453 | | E(DIHE)=1872.165 E(IMPR)=186.113 E(VDW )=416.262 E(ELEC)=-18541.770 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=61.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.439 E(kin)=8594.863 temperature=499.986 | | Etotal =-11013.301 grad(E)=34.722 E(BOND)=2623.230 E(ANGL)=2380.943 | | E(DIHE)=1859.290 E(IMPR)=194.378 E(VDW )=313.820 E(ELEC)=-18471.040 | | E(HARM)=0.000 E(CDIH)=19.556 E(NCS )=0.000 E(NOE )=66.522 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.799 E(kin)=38.398 temperature=2.234 | | Etotal =40.031 grad(E)=0.251 E(BOND)=35.438 E(ANGL)=35.498 | | E(DIHE)=8.142 E(IMPR)=7.138 E(VDW )=67.045 E(ELEC)=61.100 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=6.125 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2251.933 E(kin)=8602.937 temperature=500.456 | | Etotal =-10854.870 grad(E)=34.788 E(BOND)=2624.462 E(ANGL)=2404.500 | | E(DIHE)=1925.858 E(IMPR)=202.261 E(VDW )=452.887 E(ELEC)=-18562.193 | | E(HARM)=0.000 E(CDIH)=21.613 E(NCS )=0.000 E(NOE )=75.742 | | 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 2000 steps ----------------------- | E(kin)+E(total)=574.016 E(kin)=56.317 temperature=3.276 | | Etotal =561.856 grad(E)=0.616 E(BOND)=82.499 E(ANGL)=55.217 | | E(DIHE)=104.873 E(IMPR)=13.680 E(VDW )=137.180 E(ELEC)=365.920 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=10.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.06035 -0.04250 -0.01107 ang. mom. [amu A/ps] : 91276.03899 148899.48355-148816.80531 kin. ener. [Kcal/mol] : 1.91988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 14855 exclusions, 5050 interactions(1-4) and 9805 GB exclusions NBONDS: found 680483 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)=-1215.756 E(kin)=8440.122 temperature=490.985 | | Etotal =-9655.878 grad(E)=34.404 E(BOND)=2596.539 E(ANGL)=2419.889 | | E(DIHE)=3120.275 E(IMPR)=260.558 E(VDW )=416.262 E(ELEC)=-18541.770 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=61.739 | | 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 680587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1269.965 E(kin)=8711.765 temperature=506.787 | | Etotal =-9981.729 grad(E)=35.022 E(BOND)=2638.442 E(ANGL)=2330.345 | | E(DIHE)=2922.436 E(IMPR)=239.594 E(VDW )=334.408 E(ELEC)=-18537.814 | | E(HARM)=0.000 E(CDIH)=17.643 E(NCS )=0.000 E(NOE )=73.215 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1172.716 E(kin)=8609.558 temperature=500.841 | | Etotal =-9782.274 grad(E)=35.423 E(BOND)=2680.755 E(ANGL)=2433.669 | | E(DIHE)=2971.400 E(IMPR)=240.566 E(VDW )=328.891 E(ELEC)=-18534.945 | | E(HARM)=0.000 E(CDIH)=20.443 E(NCS )=0.000 E(NOE )=76.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.450 E(kin)=78.795 temperature=4.584 | | Etotal =109.068 grad(E)=0.380 E(BOND)=37.375 E(ANGL)=54.370 | | E(DIHE)=48.305 E(IMPR)=7.305 E(VDW )=35.936 E(ELEC)=29.042 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=9.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1264.939 E(kin)=8582.002 temperature=499.238 | | Etotal =-9846.941 grad(E)=35.138 E(BOND)=2659.598 E(ANGL)=2417.798 | | E(DIHE)=2916.510 E(IMPR)=230.845 E(VDW )=344.053 E(ELEC)=-18520.299 | | E(HARM)=0.000 E(CDIH)=31.499 E(NCS )=0.000 E(NOE )=73.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1280.336 E(kin)=8591.128 temperature=499.769 | | Etotal =-9871.464 grad(E)=35.292 E(BOND)=2665.278 E(ANGL)=2409.664 | | E(DIHE)=2929.943 E(IMPR)=235.739 E(VDW )=292.591 E(ELEC)=-18502.633 | | E(HARM)=0.000 E(CDIH)=20.196 E(NCS )=0.000 E(NOE )=77.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.455 E(kin)=59.437 temperature=3.458 | | Etotal =67.095 grad(E)=0.482 E(BOND)=38.548 E(ANGL)=50.272 | | E(DIHE)=8.474 E(IMPR)=12.389 E(VDW )=21.727 E(ELEC)=28.597 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=9.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1226.526 E(kin)=8600.343 temperature=500.305 | | Etotal =-9826.869 grad(E)=35.357 E(BOND)=2673.017 E(ANGL)=2421.666 | | E(DIHE)=2950.671 E(IMPR)=238.152 E(VDW )=310.741 E(ELEC)=-18518.789 | | E(HARM)=0.000 E(CDIH)=20.320 E(NCS )=0.000 E(NOE )=77.353 | | 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 100 steps ----------------------- | E(kin)+E(total)=75.810 E(kin)=70.396 temperature=4.095 | | Etotal =100.933 grad(E)=0.439 E(BOND)=38.747 E(ANGL)=53.719 | | E(DIHE)=40.401 E(IMPR)=10.453 E(VDW )=34.802 E(ELEC)=33.040 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1280.268 E(kin)=8579.033 temperature=499.065 | | Etotal =-9859.301 grad(E)=35.777 E(BOND)=2704.289 E(ANGL)=2399.650 | | E(DIHE)=2913.451 E(IMPR)=234.942 E(VDW )=266.445 E(ELEC)=-18481.856 | | E(HARM)=0.000 E(CDIH)=18.403 E(NCS )=0.000 E(NOE )=85.375 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1235.437 E(kin)=8599.889 temperature=500.279 | | Etotal =-9835.326 grad(E)=35.386 E(BOND)=2682.078 E(ANGL)=2391.101 | | E(DIHE)=2922.063 E(IMPR)=228.610 E(VDW )=314.853 E(ELEC)=-18471.842 | | E(HARM)=0.000 E(CDIH)=19.037 E(NCS )=0.000 E(NOE )=78.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.190 E(kin)=55.846 temperature=3.249 | | Etotal =65.213 grad(E)=0.398 E(BOND)=34.420 E(ANGL)=41.565 | | E(DIHE)=16.204 E(IMPR)=6.863 E(VDW )=51.705 E(ELEC)=44.320 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1229.496 E(kin)=8600.192 temperature=500.296 | | Etotal =-9829.688 grad(E)=35.367 E(BOND)=2676.037 E(ANGL)=2411.478 | | E(DIHE)=2941.135 E(IMPR)=234.972 E(VDW )=312.111 E(ELEC)=-18503.140 | | E(HARM)=0.000 E(CDIH)=19.892 E(NCS )=0.000 E(NOE )=77.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=64.140 E(kin)=65.904 temperature=3.834 | | Etotal =90.693 grad(E)=0.426 E(BOND)=37.604 E(ANGL)=52.032 | | E(DIHE)=36.845 E(IMPR)=10.429 E(VDW )=41.259 E(ELEC)=43.270 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=8.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1252.899 E(kin)=8580.458 temperature=499.148 | | Etotal =-9833.357 grad(E)=35.879 E(BOND)=2698.864 E(ANGL)=2490.332 | | E(DIHE)=2908.163 E(IMPR)=237.917 E(VDW )=305.494 E(ELEC)=-18589.925 | | E(HARM)=0.000 E(CDIH)=19.904 E(NCS )=0.000 E(NOE )=95.894 | | 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)=-1278.838 E(kin)=8592.137 temperature=499.828 | | Etotal =-9870.975 grad(E)=35.410 E(BOND)=2680.819 E(ANGL)=2417.839 | | E(DIHE)=2918.288 E(IMPR)=235.001 E(VDW )=298.284 E(ELEC)=-18520.831 | | E(HARM)=0.000 E(CDIH)=17.893 E(NCS )=0.000 E(NOE )=81.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.280 E(kin)=52.953 temperature=3.080 | | Etotal =58.744 grad(E)=0.359 E(BOND)=45.413 E(ANGL)=46.007 | | E(DIHE)=9.529 E(IMPR)=5.171 E(VDW )=58.079 E(ELEC)=58.563 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=7.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1241.832 E(kin)=8598.178 temperature=500.179 | | Etotal =-9840.010 grad(E)=35.378 E(BOND)=2677.233 E(ANGL)=2413.068 | | E(DIHE)=2935.423 E(IMPR)=234.979 E(VDW )=308.655 E(ELEC)=-18507.563 | | E(HARM)=0.000 E(CDIH)=19.392 E(NCS )=0.000 E(NOE )=78.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=60.947 E(kin)=63.014 temperature=3.666 | | Etotal =85.739 grad(E)=0.411 E(BOND)=39.754 E(ANGL)=50.668 | | E(DIHE)=33.745 E(IMPR)=9.395 E(VDW )=46.432 E(ELEC)=48.170 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=8.314 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.02904 0.05868 0.04523 ang. mom. [amu A/ps] : -51998.27565-119070.69557 31147.84438 kin. ener. [Kcal/mol] : 2.18205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-1411.402 E(kin)=8313.732 temperature=483.632 | | Etotal =-9725.134 grad(E)=35.389 E(BOND)=2647.740 E(ANGL)=2554.512 | | E(DIHE)=2908.163 E(IMPR)=333.083 E(VDW )=305.494 E(ELEC)=-18589.925 | | E(HARM)=0.000 E(CDIH)=19.904 E(NCS )=0.000 E(NOE )=95.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1996.669 E(kin)=8113.764 temperature=472.000 | | Etotal =-10110.434 grad(E)=35.368 E(BOND)=2652.321 E(ANGL)=2398.067 | | E(DIHE)=2924.761 E(IMPR)=274.094 E(VDW )=389.075 E(ELEC)=-18843.336 | | E(HARM)=0.000 E(CDIH)=22.160 E(NCS )=0.000 E(NOE )=72.424 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1816.161 E(kin)=8234.679 temperature=479.033 | | Etotal =-10050.841 grad(E)=35.178 E(BOND)=2668.034 E(ANGL)=2374.288 | | E(DIHE)=2926.476 E(IMPR)=298.486 E(VDW )=347.956 E(ELEC)=-18758.915 | | E(HARM)=0.000 E(CDIH)=17.913 E(NCS )=0.000 E(NOE )=74.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.929 E(kin)=69.989 temperature=4.071 | | Etotal =171.446 grad(E)=0.278 E(BOND)=48.175 E(ANGL)=57.491 | | E(DIHE)=16.781 E(IMPR)=13.197 E(VDW )=24.736 E(ELEC)=94.991 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2051.626 E(kin)=8149.282 temperature=474.066 | | Etotal =-10200.908 grad(E)=35.002 E(BOND)=2602.750 E(ANGL)=2389.781 | | E(DIHE)=2890.130 E(IMPR)=263.702 E(VDW )=334.895 E(ELEC)=-18779.574 | | E(HARM)=0.000 E(CDIH)=16.941 E(NCS )=0.000 E(NOE )=80.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2061.565 E(kin)=8172.013 temperature=475.388 | | Etotal =-10233.578 grad(E)=34.856 E(BOND)=2623.516 E(ANGL)=2305.608 | | E(DIHE)=2920.155 E(IMPR)=264.623 E(VDW )=356.925 E(ELEC)=-18805.319 | | E(HARM)=0.000 E(CDIH)=19.122 E(NCS )=0.000 E(NOE )=81.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.936 E(kin)=52.211 temperature=3.037 | | Etotal =48.261 grad(E)=0.209 E(BOND)=43.405 E(ANGL)=42.085 | | E(DIHE)=12.941 E(IMPR)=4.613 E(VDW )=29.795 E(ELEC)=46.403 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=5.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1938.863 E(kin)=8203.346 temperature=477.211 | | Etotal =-10142.209 grad(E)=35.017 E(BOND)=2645.775 E(ANGL)=2339.948 | | E(DIHE)=2923.315 E(IMPR)=281.555 E(VDW )=352.440 E(ELEC)=-18782.117 | | E(HARM)=0.000 E(CDIH)=18.518 E(NCS )=0.000 E(NOE )=78.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.094 E(kin)=69.239 temperature=4.028 | | Etotal =155.595 grad(E)=0.294 E(BOND)=50.969 E(ANGL)=60.970 | | E(DIHE)=15.314 E(IMPR)=19.606 E(VDW )=27.747 E(ELEC)=78.273 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=6.674 | | 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 680434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2243.372 E(kin)=8141.159 temperature=473.593 | | Etotal =-10384.531 grad(E)=34.791 E(BOND)=2604.740 E(ANGL)=2316.047 | | E(DIHE)=2894.991 E(IMPR)=269.092 E(VDW )=345.886 E(ELEC)=-18926.113 | | E(HARM)=0.000 E(CDIH)=27.233 E(NCS )=0.000 E(NOE )=83.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2181.729 E(kin)=8189.401 temperature=476.399 | | Etotal =-10371.129 grad(E)=34.700 E(BOND)=2606.890 E(ANGL)=2319.320 | | E(DIHE)=2892.490 E(IMPR)=258.651 E(VDW )=355.571 E(ELEC)=-18901.912 | | E(HARM)=0.000 E(CDIH)=18.377 E(NCS )=0.000 E(NOE )=79.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.699 E(kin)=40.814 temperature=2.374 | | Etotal =65.043 grad(E)=0.186 E(BOND)=37.849 E(ANGL)=29.316 | | E(DIHE)=10.799 E(IMPR)=9.467 E(VDW )=21.495 E(ELEC)=60.104 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=9.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2019.818 E(kin)=8198.698 temperature=476.940 | | Etotal =-10218.516 grad(E)=34.911 E(BOND)=2632.813 E(ANGL)=2333.072 | | E(DIHE)=2913.040 E(IMPR)=273.920 E(VDW )=353.484 E(ELEC)=-18822.049 | | E(HARM)=0.000 E(CDIH)=18.471 E(NCS )=0.000 E(NOE )=78.733 | | 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 150 steps ----------------------- | E(kin)+E(total)=196.904 E(kin)=61.599 temperature=3.583 | | Etotal =170.867 grad(E)=0.303 E(BOND)=50.452 E(ANGL)=53.472 | | E(DIHE)=20.159 E(IMPR)=20.068 E(VDW )=25.874 E(ELEC)=92.074 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=7.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2111.056 E(kin)=8184.788 temperature=476.131 | | Etotal =-10295.843 grad(E)=34.911 E(BOND)=2641.294 E(ANGL)=2320.071 | | E(DIHE)=2936.091 E(IMPR)=265.674 E(VDW )=400.458 E(ELEC)=-18961.302 | | E(HARM)=0.000 E(CDIH)=19.464 E(NCS )=0.000 E(NOE )=82.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2151.642 E(kin)=8149.860 temperature=474.099 | | Etotal =-10301.502 grad(E)=34.803 E(BOND)=2619.797 E(ANGL)=2305.693 | | E(DIHE)=2922.510 E(IMPR)=266.079 E(VDW )=409.589 E(ELEC)=-18913.946 | | E(HARM)=0.000 E(CDIH)=18.243 E(NCS )=0.000 E(NOE )=70.533 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.419 E(kin)=55.475 temperature=3.227 | | Etotal =68.067 grad(E)=0.410 E(BOND)=43.736 E(ANGL)=39.314 | | E(DIHE)=21.736 E(IMPR)=6.111 E(VDW )=31.464 E(ELEC)=43.015 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=8.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2052.774 E(kin)=8186.488 temperature=476.230 | | Etotal =-10239.263 grad(E)=34.884 E(BOND)=2629.559 E(ANGL)=2326.227 | | E(DIHE)=2915.408 E(IMPR)=271.960 E(VDW )=367.510 E(ELEC)=-18845.023 | | E(HARM)=0.000 E(CDIH)=18.414 E(NCS )=0.000 E(NOE )=76.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.514 E(kin)=63.737 temperature=3.708 | | Etotal =156.032 grad(E)=0.336 E(BOND)=49.184 E(ANGL)=51.686 | | E(DIHE)=20.969 E(IMPR)=17.969 E(VDW )=36.603 E(ELEC)=91.675 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=8.656 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.03230 -0.05082 0.01195 ang. mom. [amu A/ps] : 415002.28101-124887.77621 20592.78420 kin. ener. [Kcal/mol] : 1.29865 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-2428.370 E(kin)=7745.373 temperature=450.569 | | Etotal =-10173.744 grad(E)=34.503 E(BOND)=2593.534 E(ANGL)=2383.661 | | E(DIHE)=2936.091 E(IMPR)=371.943 E(VDW )=400.458 E(ELEC)=-18961.302 | | E(HARM)=0.000 E(CDIH)=19.464 E(NCS )=0.000 E(NOE )=82.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3029.324 E(kin)=7768.774 temperature=451.931 | | Etotal =-10798.098 grad(E)=33.773 E(BOND)=2521.201 E(ANGL)=2178.785 | | E(DIHE)=2922.409 E(IMPR)=313.491 E(VDW )=361.065 E(ELEC)=-19195.279 | | E(HARM)=0.000 E(CDIH)=23.422 E(NCS )=0.000 E(NOE )=76.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2766.315 E(kin)=7810.433 temperature=454.354 | | Etotal =-10576.748 grad(E)=33.895 E(BOND)=2535.357 E(ANGL)=2220.057 | | E(DIHE)=2931.511 E(IMPR)=323.021 E(VDW )=366.915 E(ELEC)=-19044.399 | | E(HARM)=0.000 E(CDIH)=19.035 E(NCS )=0.000 E(NOE )=71.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.304 E(kin)=39.551 temperature=2.301 | | Etotal =171.373 grad(E)=0.252 E(BOND)=50.029 E(ANGL)=50.732 | | E(DIHE)=12.157 E(IMPR)=13.573 E(VDW )=26.484 E(ELEC)=65.843 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=8.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3048.111 E(kin)=7742.835 temperature=450.422 | | Etotal =-10790.946 grad(E)=33.435 E(BOND)=2493.160 E(ANGL)=2169.386 | | E(DIHE)=2891.303 E(IMPR)=312.719 E(VDW )=386.761 E(ELEC)=-19143.349 | | E(HARM)=0.000 E(CDIH)=18.081 E(NCS )=0.000 E(NOE )=80.992 | | 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)=-3090.654 E(kin)=7736.493 temperature=450.053 | | Etotal =-10827.147 grad(E)=33.499 E(BOND)=2486.299 E(ANGL)=2165.458 | | E(DIHE)=2908.725 E(IMPR)=292.448 E(VDW )=388.451 E(ELEC)=-19171.645 | | E(HARM)=0.000 E(CDIH)=17.065 E(NCS )=0.000 E(NOE )=86.054 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.026 E(kin)=37.347 temperature=2.173 | | Etotal =42.104 grad(E)=0.154 E(BOND)=39.023 E(ANGL)=21.066 | | E(DIHE)=9.960 E(IMPR)=13.016 E(VDW )=18.299 E(ELEC)=42.657 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=8.720 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2928.484 E(kin)=7773.463 temperature=452.203 | | Etotal =-10701.947 grad(E)=33.697 E(BOND)=2510.828 E(ANGL)=2192.757 | | E(DIHE)=2920.118 E(IMPR)=307.734 E(VDW )=377.683 E(ELEC)=-19108.022 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=78.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.921 E(kin)=53.351 temperature=3.104 | | Etotal =176.764 grad(E)=0.288 E(BOND)=51.132 E(ANGL)=47.476 | | E(DIHE)=15.915 E(IMPR)=20.261 E(VDW )=25.180 E(ELEC)=84.412 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=11.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3015.784 E(kin)=7771.888 temperature=452.112 | | Etotal =-10787.672 grad(E)=33.438 E(BOND)=2492.138 E(ANGL)=2158.146 | | E(DIHE)=2905.912 E(IMPR)=304.522 E(VDW )=422.776 E(ELEC)=-19152.778 | | E(HARM)=0.000 E(CDIH)=20.288 E(NCS )=0.000 E(NOE )=61.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3049.933 E(kin)=7731.487 temperature=449.761 | | Etotal =-10781.421 grad(E)=33.536 E(BOND)=2492.447 E(ANGL)=2167.039 | | E(DIHE)=2910.287 E(IMPR)=300.633 E(VDW )=414.074 E(ELEC)=-19160.842 | | E(HARM)=0.000 E(CDIH)=17.102 E(NCS )=0.000 E(NOE )=77.839 | | 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)=15.371 E(kin)=34.071 temperature=1.982 | | Etotal =38.901 grad(E)=0.216 E(BOND)=32.534 E(ANGL)=25.551 | | E(DIHE)=7.237 E(IMPR)=11.640 E(VDW )=26.295 E(ELEC)=32.799 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=10.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2968.967 E(kin)=7759.471 temperature=451.389 | | Etotal =-10728.438 grad(E)=33.643 E(BOND)=2504.701 E(ANGL)=2184.184 | | E(DIHE)=2916.841 E(IMPR)=305.367 E(VDW )=389.814 E(ELEC)=-19125.629 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=78.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.153 E(kin)=51.730 temperature=3.009 | | Etotal =150.792 grad(E)=0.277 E(BOND)=46.593 E(ANGL)=43.212 | | E(DIHE)=14.415 E(IMPR)=18.167 E(VDW )=30.781 E(ELEC)=75.689 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=10.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 682025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3111.552 E(kin)=7714.887 temperature=448.796 | | Etotal =-10826.439 grad(E)=33.719 E(BOND)=2512.493 E(ANGL)=2201.180 | | E(DIHE)=2872.724 E(IMPR)=321.119 E(VDW )=461.236 E(ELEC)=-19302.507 | | E(HARM)=0.000 E(CDIH)=23.955 E(NCS )=0.000 E(NOE )=83.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3084.225 E(kin)=7747.981 temperature=450.721 | | Etotal =-10832.206 grad(E)=33.506 E(BOND)=2492.318 E(ANGL)=2187.489 | | E(DIHE)=2889.370 E(IMPR)=312.136 E(VDW )=418.025 E(ELEC)=-19223.135 | | E(HARM)=0.000 E(CDIH)=18.913 E(NCS )=0.000 E(NOE )=72.677 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.622 E(kin)=58.331 temperature=3.393 | | Etotal =64.307 grad(E)=0.255 E(BOND)=33.985 E(ANGL)=29.211 | | E(DIHE)=17.586 E(IMPR)=13.616 E(VDW )=20.742 E(ELEC)=41.581 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=5.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2997.782 E(kin)=7756.599 temperature=451.222 | | Etotal =-10754.380 grad(E)=33.609 E(BOND)=2501.605 E(ANGL)=2185.010 | | E(DIHE)=2909.973 E(IMPR)=307.059 E(VDW )=396.867 E(ELEC)=-19150.005 | | E(HARM)=0.000 E(CDIH)=18.029 E(NCS )=0.000 E(NOE )=77.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.251 E(kin)=53.688 temperature=3.123 | | Etotal =141.798 grad(E)=0.278 E(BOND)=44.110 E(ANGL)=40.197 | | E(DIHE)=19.356 E(IMPR)=17.392 E(VDW )=31.103 E(ELEC)=80.694 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=10.108 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.02522 0.03513 0.03800 ang. mom. [amu A/ps] : 8246.31980 77497.92093 103289.74645 kin. ener. [Kcal/mol] : 1.14202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-3402.843 E(kin)=7280.895 temperature=423.549 | | Etotal =-10683.738 grad(E)=33.400 E(BOND)=2467.332 E(ANGL)=2260.595 | | E(DIHE)=2872.724 E(IMPR)=449.567 E(VDW )=461.236 E(ELEC)=-19302.507 | | E(HARM)=0.000 E(CDIH)=23.955 E(NCS )=0.000 E(NOE )=83.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3980.603 E(kin)=7338.087 temperature=426.876 | | Etotal =-11318.691 grad(E)=32.332 E(BOND)=2385.192 E(ANGL)=2074.679 | | E(DIHE)=2879.897 E(IMPR)=285.679 E(VDW )=513.667 E(ELEC)=-19534.000 | | E(HARM)=0.000 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=59.959 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3779.853 E(kin)=7376.901 temperature=429.134 | | Etotal =-11156.754 grad(E)=32.736 E(BOND)=2399.817 E(ANGL)=2108.517 | | E(DIHE)=2880.239 E(IMPR)=347.058 E(VDW )=433.889 E(ELEC)=-19410.705 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=67.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.196 E(kin)=60.687 temperature=3.530 | | Etotal =158.399 grad(E)=0.317 E(BOND)=38.159 E(ANGL)=40.663 | | E(DIHE)=9.804 E(IMPR)=38.473 E(VDW )=36.456 E(ELEC)=79.131 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=8.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3965.261 E(kin)=7295.229 temperature=424.383 | | Etotal =-11260.490 grad(E)=32.645 E(BOND)=2381.569 E(ANGL)=2070.396 | | E(DIHE)=2892.899 E(IMPR)=293.401 E(VDW )=415.845 E(ELEC)=-19418.217 | | E(HARM)=0.000 E(CDIH)=18.508 E(NCS )=0.000 E(NOE )=85.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3984.595 E(kin)=7303.510 temperature=424.865 | | Etotal =-11288.105 grad(E)=32.513 E(BOND)=2375.865 E(ANGL)=2056.697 | | E(DIHE)=2882.240 E(IMPR)=298.992 E(VDW )=429.760 E(ELEC)=-19425.959 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=81.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.478 E(kin)=36.549 temperature=2.126 | | Etotal =40.349 grad(E)=0.151 E(BOND)=42.435 E(ANGL)=26.532 | | E(DIHE)=13.707 E(IMPR)=10.787 E(VDW )=37.119 E(ELEC)=49.736 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=7.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3882.224 E(kin)=7340.206 temperature=427.000 | | Etotal =-11222.430 grad(E)=32.624 E(BOND)=2387.841 E(ANGL)=2082.607 | | E(DIHE)=2881.240 E(IMPR)=323.025 E(VDW )=431.825 E(ELEC)=-19418.332 | | E(HARM)=0.000 E(CDIH)=14.717 E(NCS )=0.000 E(NOE )=74.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.699 E(kin)=62.096 temperature=3.612 | | Etotal =132.938 grad(E)=0.272 E(BOND)=42.093 E(ANGL)=43.012 | | E(DIHE)=11.958 E(IMPR)=37.092 E(VDW )=36.847 E(ELEC)=66.527 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=10.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4102.787 E(kin)=7381.550 temperature=429.405 | | Etotal =-11484.337 grad(E)=32.328 E(BOND)=2329.065 E(ANGL)=1986.042 | | E(DIHE)=2901.544 E(IMPR)=325.087 E(VDW )=549.809 E(ELEC)=-19658.062 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=74.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4050.137 E(kin)=7325.656 temperature=426.153 | | Etotal =-11375.793 grad(E)=32.431 E(BOND)=2373.145 E(ANGL)=2034.190 | | E(DIHE)=2891.622 E(IMPR)=305.234 E(VDW )=476.807 E(ELEC)=-19554.144 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=83.020 | | 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)=31.705 E(kin)=45.059 temperature=2.621 | | Etotal =48.183 grad(E)=0.195 E(BOND)=35.093 E(ANGL)=38.246 | | E(DIHE)=10.987 E(IMPR)=12.983 E(VDW )=51.843 E(ELEC)=79.424 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=4.700 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3938.195 E(kin)=7335.356 temperature=426.717 | | Etotal =-11273.551 grad(E)=32.560 E(BOND)=2382.942 E(ANGL)=2066.468 | | E(DIHE)=2884.701 E(IMPR)=317.095 E(VDW )=446.819 E(ELEC)=-19463.602 | | E(HARM)=0.000 E(CDIH)=14.588 E(NCS )=0.000 E(NOE )=77.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.621 E(kin)=57.397 temperature=3.339 | | Etotal =133.350 grad(E)=0.265 E(BOND)=40.493 E(ANGL)=47.349 | | E(DIHE)=12.630 E(IMPR)=32.307 E(VDW )=47.441 E(ELEC)=95.667 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=9.800 | | 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 688107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4203.895 E(kin)=7288.175 temperature=423.973 | | Etotal =-11492.070 grad(E)=31.998 E(BOND)=2364.172 E(ANGL)=2063.704 | | E(DIHE)=2894.661 E(IMPR)=307.875 E(VDW )=527.666 E(ELEC)=-19727.075 | | E(HARM)=0.000 E(CDIH)=13.807 E(NCS )=0.000 E(NOE )=63.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4140.399 E(kin)=7314.644 temperature=425.513 | | Etotal =-11455.042 grad(E)=32.318 E(BOND)=2359.359 E(ANGL)=2048.252 | | E(DIHE)=2896.267 E(IMPR)=321.164 E(VDW )=472.827 E(ELEC)=-19632.533 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=64.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.951 E(kin)=41.573 temperature=2.418 | | Etotal =51.599 grad(E)=0.316 E(BOND)=36.154 E(ANGL)=28.007 | | E(DIHE)=10.606 E(IMPR)=9.963 E(VDW )=42.148 E(ELEC)=60.794 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3988.746 E(kin)=7330.178 temperature=426.416 | | Etotal =-11318.924 grad(E)=32.499 E(BOND)=2377.046 E(ANGL)=2061.914 | | E(DIHE)=2887.592 E(IMPR)=318.112 E(VDW )=453.321 E(ELEC)=-19505.835 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=74.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.837 E(kin)=54.620 temperature=3.177 | | Etotal =142.051 grad(E)=0.298 E(BOND)=40.753 E(ANGL)=44.042 | | E(DIHE)=13.147 E(IMPR)=28.473 E(VDW )=47.528 E(ELEC)=114.625 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=10.231 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.04143 -0.00817 -0.03213 ang. mom. [amu A/ps] : 176513.61890 -90616.04382-136744.03492 kin. ener. [Kcal/mol] : 0.97021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-4397.280 E(kin)=6955.417 temperature=404.615 | | Etotal =-11352.697 grad(E)=31.750 E(BOND)=2320.451 E(ANGL)=2123.648 | | E(DIHE)=2894.661 E(IMPR)=431.026 E(VDW )=527.666 E(ELEC)=-19727.075 | | E(HARM)=0.000 E(CDIH)=13.807 E(NCS )=0.000 E(NOE )=63.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4974.949 E(kin)=6906.973 temperature=401.797 | | Etotal =-11881.922 grad(E)=31.263 E(BOND)=2310.447 E(ANGL)=1860.593 | | E(DIHE)=2905.023 E(IMPR)=304.587 E(VDW )=531.561 E(ELEC)=-19887.272 | | E(HARM)=0.000 E(CDIH)=11.359 E(NCS )=0.000 E(NOE )=81.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4716.859 E(kin)=6947.026 temperature=404.127 | | Etotal =-11663.884 grad(E)=31.512 E(BOND)=2314.767 E(ANGL)=1956.482 | | E(DIHE)=2900.844 E(IMPR)=341.699 E(VDW )=478.411 E(ELEC)=-19742.620 | | E(HARM)=0.000 E(CDIH)=13.986 E(NCS )=0.000 E(NOE )=72.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.645 E(kin)=32.808 temperature=1.909 | | Etotal =158.056 grad(E)=0.247 E(BOND)=34.590 E(ANGL)=60.086 | | E(DIHE)=8.920 E(IMPR)=28.048 E(VDW )=26.978 E(ELEC)=86.620 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=6.195 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5056.647 E(kin)=6885.556 temperature=400.551 | | Etotal =-11942.203 grad(E)=31.056 E(BOND)=2281.218 E(ANGL)=1861.516 | | E(DIHE)=2895.974 E(IMPR)=320.958 E(VDW )=455.488 E(ELEC)=-19851.291 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=84.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5042.261 E(kin)=6884.306 temperature=400.479 | | Etotal =-11926.567 grad(E)=31.155 E(BOND)=2283.327 E(ANGL)=1884.188 | | E(DIHE)=2898.930 E(IMPR)=317.864 E(VDW )=498.306 E(ELEC)=-19898.574 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=77.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.420 E(kin)=35.917 temperature=2.089 | | Etotal =43.164 grad(E)=0.164 E(BOND)=36.721 E(ANGL)=24.613 | | E(DIHE)=13.604 E(IMPR)=9.771 E(VDW )=39.208 E(ELEC)=43.159 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=5.207 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4879.560 E(kin)=6915.666 temperature=402.303 | | Etotal =-11795.226 grad(E)=31.334 E(BOND)=2299.047 E(ANGL)=1920.335 | | E(DIHE)=2899.887 E(IMPR)=329.781 E(VDW )=488.358 E(ELEC)=-19820.597 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=75.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=203.186 E(kin)=46.547 temperature=2.708 | | Etotal =175.137 grad(E)=0.276 E(BOND)=38.982 E(ANGL)=58.435 | | E(DIHE)=11.543 E(IMPR)=24.148 E(VDW )=35.093 E(ELEC)=103.746 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=6.247 | | 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 687706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5023.500 E(kin)=6835.498 temperature=397.639 | | Etotal =-11858.997 grad(E)=31.152 E(BOND)=2252.604 E(ANGL)=1952.128 | | E(DIHE)=2877.359 E(IMPR)=318.203 E(VDW )=457.167 E(ELEC)=-19795.865 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=68.205 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5054.688 E(kin)=6871.336 temperature=399.724 | | Etotal =-11926.024 grad(E)=31.095 E(BOND)=2275.144 E(ANGL)=1918.784 | | E(DIHE)=2892.279 E(IMPR)=316.701 E(VDW )=495.008 E(ELEC)=-19906.444 | | E(HARM)=0.000 E(CDIH)=12.709 E(NCS )=0.000 E(NOE )=69.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.637 E(kin)=34.924 temperature=2.032 | | Etotal =36.599 grad(E)=0.157 E(BOND)=31.774 E(ANGL)=29.033 | | E(DIHE)=14.312 E(IMPR)=5.511 E(VDW )=30.241 E(ELEC)=52.501 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=8.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4937.936 E(kin)=6900.889 temperature=401.443 | | Etotal =-11838.825 grad(E)=31.254 E(BOND)=2291.079 E(ANGL)=1919.818 | | E(DIHE)=2897.351 E(IMPR)=325.421 E(VDW )=490.575 E(ELEC)=-19849.213 | | E(HARM)=0.000 E(CDIH)=12.844 E(NCS )=0.000 E(NOE )=73.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.390 E(kin)=47.829 temperature=2.782 | | Etotal =157.153 grad(E)=0.267 E(BOND)=38.426 E(ANGL)=50.576 | | E(DIHE)=13.037 E(IMPR)=20.902 E(VDW )=33.700 E(ELEC)=98.651 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5105.384 E(kin)=6908.743 temperature=401.900 | | Etotal =-12014.127 grad(E)=31.052 E(BOND)=2259.180 E(ANGL)=1918.021 | | E(DIHE)=2891.600 E(IMPR)=323.487 E(VDW )=485.841 E(ELEC)=-19994.534 | | E(HARM)=0.000 E(CDIH)=26.338 E(NCS )=0.000 E(NOE )=75.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5055.761 E(kin)=6888.175 temperature=400.704 | | Etotal =-11943.936 grad(E)=31.112 E(BOND)=2271.412 E(ANGL)=1909.745 | | E(DIHE)=2883.215 E(IMPR)=305.606 E(VDW )=458.233 E(ELEC)=-19857.422 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=69.020 | | 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)=27.427 E(kin)=39.156 temperature=2.278 | | Etotal =47.510 grad(E)=0.202 E(BOND)=36.530 E(ANGL)=29.963 | | E(DIHE)=9.616 E(IMPR)=11.104 E(VDW )=25.699 E(ELEC)=68.631 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=4.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4967.392 E(kin)=6897.711 temperature=401.258 | | Etotal =-11865.103 grad(E)=31.219 E(BOND)=2286.163 E(ANGL)=1917.300 | | E(DIHE)=2893.817 E(IMPR)=320.467 E(VDW )=482.489 E(ELEC)=-19851.265 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=72.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.021 E(kin)=46.145 temperature=2.684 | | Etotal =145.460 grad(E)=0.260 E(BOND)=38.904 E(ANGL)=46.497 | | E(DIHE)=13.714 E(IMPR)=20.787 E(VDW )=34.828 E(ELEC)=92.137 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.02995 -0.01476 0.00594 ang. mom. [amu A/ps] : -23930.56453-327956.41034 -6265.79671 kin. ener. [Kcal/mol] : 0.39638 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-5446.086 E(kin)=6425.971 temperature=373.816 | | Etotal =-11872.057 grad(E)=30.897 E(BOND)=2219.651 E(ANGL)=1970.225 | | E(DIHE)=2891.600 E(IMPR)=452.882 E(VDW )=485.841 E(ELEC)=-19994.534 | | E(HARM)=0.000 E(CDIH)=26.338 E(NCS )=0.000 E(NOE )=75.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5938.732 E(kin)=6445.356 temperature=374.944 | | Etotal =-12384.088 grad(E)=30.284 E(BOND)=2116.168 E(ANGL)=1855.514 | | E(DIHE)=2883.989 E(IMPR)=317.880 E(VDW )=470.410 E(ELEC)=-20127.677 | | E(HARM)=0.000 E(CDIH)=13.147 E(NCS )=0.000 E(NOE )=86.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5748.421 E(kin)=6507.148 temperature=378.538 | | Etotal =-12255.568 grad(E)=30.315 E(BOND)=2205.915 E(ANGL)=1837.920 | | E(DIHE)=2887.316 E(IMPR)=353.884 E(VDW )=475.503 E(ELEC)=-20106.367 | | E(HARM)=0.000 E(CDIH)=16.451 E(NCS )=0.000 E(NOE )=73.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.761 E(kin)=44.666 temperature=2.598 | | Etotal =139.216 grad(E)=0.273 E(BOND)=38.833 E(ANGL)=34.634 | | E(DIHE)=7.530 E(IMPR)=25.111 E(VDW )=23.402 E(ELEC)=54.990 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=7.127 | | 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 689192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6012.426 E(kin)=6413.203 temperature=373.073 | | Etotal =-12425.629 grad(E)=30.445 E(BOND)=2223.826 E(ANGL)=1782.214 | | E(DIHE)=2894.347 E(IMPR)=308.217 E(VDW )=600.211 E(ELEC)=-20335.309 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=87.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5991.260 E(kin)=6455.104 temperature=375.511 | | Etotal =-12446.365 grad(E)=30.065 E(BOND)=2180.376 E(ANGL)=1773.599 | | E(DIHE)=2889.632 E(IMPR)=304.364 E(VDW )=608.449 E(ELEC)=-20294.069 | | E(HARM)=0.000 E(CDIH)=15.548 E(NCS )=0.000 E(NOE )=75.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.079 E(kin)=41.737 temperature=2.428 | | Etotal =41.433 grad(E)=0.208 E(BOND)=29.061 E(ANGL)=25.293 | | E(DIHE)=9.371 E(IMPR)=8.723 E(VDW )=79.023 E(ELEC)=77.490 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5869.841 E(kin)=6481.126 temperature=377.025 | | Etotal =-12350.966 grad(E)=30.190 E(BOND)=2193.146 E(ANGL)=1805.760 | | E(DIHE)=2888.474 E(IMPR)=329.124 E(VDW )=541.976 E(ELEC)=-20200.218 | | E(HARM)=0.000 E(CDIH)=15.999 E(NCS )=0.000 E(NOE )=74.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.646 E(kin)=50.454 temperature=2.935 | | Etotal =140.177 grad(E)=0.273 E(BOND)=36.597 E(ANGL)=44.203 | | E(DIHE)=8.579 E(IMPR)=31.086 E(VDW )=88.401 E(ELEC)=115.423 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=7.383 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6069.076 E(kin)=6449.112 temperature=375.162 | | Etotal =-12518.188 grad(E)=30.092 E(BOND)=2141.888 E(ANGL)=1777.814 | | E(DIHE)=2912.384 E(IMPR)=318.120 E(VDW )=616.669 E(ELEC)=-20369.764 | | E(HARM)=0.000 E(CDIH)=7.698 E(NCS )=0.000 E(NOE )=77.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6046.822 E(kin)=6453.910 temperature=375.441 | | Etotal =-12500.733 grad(E)=30.004 E(BOND)=2181.643 E(ANGL)=1747.521 | | E(DIHE)=2897.246 E(IMPR)=304.724 E(VDW )=575.582 E(ELEC)=-20292.159 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=71.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.565 E(kin)=31.147 temperature=1.812 | | Etotal =31.328 grad(E)=0.198 E(BOND)=28.259 E(ANGL)=26.329 | | E(DIHE)=10.275 E(IMPR)=10.303 E(VDW )=23.884 E(ELEC)=43.633 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5928.835 E(kin)=6472.054 temperature=376.497 | | Etotal =-12400.889 grad(E)=30.128 E(BOND)=2189.311 E(ANGL)=1786.347 | | E(DIHE)=2891.398 E(IMPR)=320.991 E(VDW )=553.178 E(ELEC)=-20230.865 | | E(HARM)=0.000 E(CDIH)=15.013 E(NCS )=0.000 E(NOE )=73.738 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.772 E(kin)=46.745 temperature=2.719 | | Etotal =135.688 grad(E)=0.265 E(BOND)=34.475 E(ANGL)=47.827 | | E(DIHE)=10.067 E(IMPR)=28.494 E(VDW )=75.173 E(ELEC)=106.746 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6048.762 E(kin)=6440.748 temperature=374.676 | | Etotal =-12489.510 grad(E)=30.147 E(BOND)=2187.915 E(ANGL)=1829.975 | | E(DIHE)=2872.173 E(IMPR)=300.432 E(VDW )=665.073 E(ELEC)=-20431.477 | | E(HARM)=0.000 E(CDIH)=12.902 E(NCS )=0.000 E(NOE )=73.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6054.583 E(kin)=6443.553 temperature=374.839 | | Etotal =-12498.136 grad(E)=30.003 E(BOND)=2179.913 E(ANGL)=1772.442 | | E(DIHE)=2895.122 E(IMPR)=314.994 E(VDW )=634.600 E(ELEC)=-20380.054 | | E(HARM)=0.000 E(CDIH)=12.895 E(NCS )=0.000 E(NOE )=71.952 | | 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)=16.159 E(kin)=29.004 temperature=1.687 | | Etotal =29.812 grad(E)=0.130 E(BOND)=30.467 E(ANGL)=25.508 | | E(DIHE)=15.364 E(IMPR)=9.665 E(VDW )=13.703 E(ELEC)=27.665 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=9.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5960.272 E(kin)=6464.929 temperature=376.082 | | Etotal =-12425.200 grad(E)=30.097 E(BOND)=2186.962 E(ANGL)=1782.871 | | E(DIHE)=2892.329 E(IMPR)=319.491 E(VDW )=573.533 E(ELEC)=-20268.162 | | E(HARM)=0.000 E(CDIH)=14.484 E(NCS )=0.000 E(NOE )=73.292 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.914 E(kin)=44.737 temperature=2.602 | | Etotal =125.714 grad(E)=0.245 E(BOND)=33.764 E(ANGL)=43.755 | | E(DIHE)=11.732 E(IMPR)=25.279 E(VDW )=74.352 E(ELEC)=113.625 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=7.568 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.02269 0.00595 0.03595 ang. mom. [amu A/ps] : -53912.71933 63081.64480 -29489.58909 kin. ener. [Kcal/mol] : 0.63498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-6300.973 E(kin)=6051.946 temperature=352.058 | | Etotal =-12352.919 grad(E)=30.065 E(BOND)=2150.932 E(ANGL)=1883.377 | | E(DIHE)=2872.173 E(IMPR)=420.605 E(VDW )=665.073 E(ELEC)=-20431.477 | | E(HARM)=0.000 E(CDIH)=12.902 E(NCS )=0.000 E(NOE )=73.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6846.240 E(kin)=5979.798 temperature=347.861 | | Etotal =-12826.038 grad(E)=29.118 E(BOND)=2035.661 E(ANGL)=1688.778 | | E(DIHE)=2879.307 E(IMPR)=333.554 E(VDW )=554.032 E(ELEC)=-20414.022 | | E(HARM)=0.000 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=82.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6677.243 E(kin)=6080.816 temperature=353.737 | | Etotal =-12758.058 grad(E)=29.345 E(BOND)=2093.625 E(ANGL)=1712.559 | | E(DIHE)=2877.387 E(IMPR)=330.987 E(VDW )=558.115 E(ELEC)=-20413.703 | | E(HARM)=0.000 E(CDIH)=11.874 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 50 steps ----------------------- | E(kin)+E(total)=172.767 E(kin)=57.815 temperature=3.363 | | Etotal =132.682 grad(E)=0.229 E(BOND)=32.978 E(ANGL)=44.359 | | E(DIHE)=7.529 E(IMPR)=25.449 E(VDW )=46.160 E(ELEC)=26.962 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=7.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6914.995 E(kin)=6045.794 temperature=351.700 | | Etotal =-12960.790 grad(E)=29.108 E(BOND)=2095.800 E(ANGL)=1682.446 | | E(DIHE)=2876.775 E(IMPR)=301.034 E(VDW )=637.359 E(ELEC)=-20629.979 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=66.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6843.497 E(kin)=6027.913 temperature=350.660 | | Etotal =-12871.410 grad(E)=29.151 E(BOND)=2079.207 E(ANGL)=1681.947 | | E(DIHE)=2880.919 E(IMPR)=306.912 E(VDW )=628.913 E(ELEC)=-20533.351 | | E(HARM)=0.000 E(CDIH)=12.528 E(NCS )=0.000 E(NOE )=71.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.740 E(kin)=26.735 temperature=1.555 | | Etotal =49.401 grad(E)=0.180 E(BOND)=32.199 E(ANGL)=29.539 | | E(DIHE)=10.287 E(IMPR)=12.208 E(VDW )=23.332 E(ELEC)=62.577 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=9.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6760.370 E(kin)=6054.364 temperature=352.199 | | Etotal =-12814.734 grad(E)=29.248 E(BOND)=2086.416 E(ANGL)=1697.253 | | E(DIHE)=2879.153 E(IMPR)=318.949 E(VDW )=593.514 E(ELEC)=-20473.527 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=71.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.459 E(kin)=52.233 temperature=3.039 | | Etotal =115.042 grad(E)=0.228 E(BOND)=33.379 E(ANGL)=40.674 | | E(DIHE)=9.185 E(IMPR)=23.308 E(VDW )=50.898 E(ELEC)=76.813 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=8.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7096.456 E(kin)=6094.955 temperature=354.560 | | Etotal =-13191.411 grad(E)=28.724 E(BOND)=2054.838 E(ANGL)=1592.062 | | E(DIHE)=2849.658 E(IMPR)=302.012 E(VDW )=625.942 E(ELEC)=-20711.152 | | E(HARM)=0.000 E(CDIH)=9.287 E(NCS )=0.000 E(NOE )=85.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7016.280 E(kin)=6039.315 temperature=351.323 | | Etotal =-13055.595 grad(E)=28.990 E(BOND)=2069.245 E(ANGL)=1674.042 | | E(DIHE)=2862.703 E(IMPR)=304.084 E(VDW )=617.955 E(ELEC)=-20666.956 | | E(HARM)=0.000 E(CDIH)=12.259 E(NCS )=0.000 E(NOE )=71.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.184 E(kin)=35.005 temperature=2.036 | | Etotal =50.209 grad(E)=0.203 E(BOND)=36.897 E(ANGL)=29.516 | | E(DIHE)=7.187 E(IMPR)=18.020 E(VDW )=25.504 E(ELEC)=39.678 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=7.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6845.673 E(kin)=6049.348 temperature=351.907 | | Etotal =-12895.021 grad(E)=29.162 E(BOND)=2080.692 E(ANGL)=1689.516 | | E(DIHE)=2873.669 E(IMPR)=313.994 E(VDW )=601.661 E(ELEC)=-20538.003 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=71.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.081 E(kin)=47.725 temperature=2.776 | | Etotal =150.184 grad(E)=0.251 E(BOND)=35.526 E(ANGL)=38.898 | | E(DIHE)=11.558 E(IMPR)=22.793 E(VDW )=45.570 E(ELEC)=113.016 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=8.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7013.904 E(kin)=6082.998 temperature=353.864 | | Etotal =-13096.901 grad(E)=28.828 E(BOND)=2030.954 E(ANGL)=1608.770 | | E(DIHE)=2882.144 E(IMPR)=315.476 E(VDW )=649.748 E(ELEC)=-20670.473 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=81.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7062.995 E(kin)=6006.072 temperature=349.389 | | Etotal =-13069.067 grad(E)=28.948 E(BOND)=2063.998 E(ANGL)=1657.153 | | E(DIHE)=2878.332 E(IMPR)=312.625 E(VDW )=665.527 E(ELEC)=-20731.471 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=70.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.657 E(kin)=30.042 temperature=1.748 | | Etotal =47.351 grad(E)=0.140 E(BOND)=36.013 E(ANGL)=24.439 | | E(DIHE)=9.182 E(IMPR)=10.658 E(VDW )=29.324 E(ELEC)=55.950 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=7.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6900.004 E(kin)=6038.529 temperature=351.278 | | Etotal =-12938.533 grad(E)=29.108 E(BOND)=2076.519 E(ANGL)=1681.425 | | E(DIHE)=2874.835 E(IMPR)=313.652 E(VDW )=617.628 E(ELEC)=-20586.370 | | E(HARM)=0.000 E(CDIH)=12.769 E(NCS )=0.000 E(NOE )=71.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.147 E(kin)=47.802 temperature=2.781 | | Etotal =152.174 grad(E)=0.247 E(BOND)=36.374 E(ANGL)=38.477 | | E(DIHE)=11.196 E(IMPR)=20.454 E(VDW )=50.371 E(ELEC)=131.834 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=8.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.05054 -0.00421 -0.00756 ang. mom. [amu A/ps] : 120498.50974-126153.96455 64931.71926 kin. ener. [Kcal/mol] : 0.90602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-7399.560 E(kin)=5560.657 temperature=323.478 | | Etotal =-12960.217 grad(E)=28.835 E(BOND)=1996.032 E(ANGL)=1654.186 | | E(DIHE)=2882.144 E(IMPR)=441.666 E(VDW )=649.748 E(ELEC)=-20670.473 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=81.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7914.035 E(kin)=5663.873 temperature=329.483 | | Etotal =-13577.908 grad(E)=27.449 E(BOND)=1883.358 E(ANGL)=1559.997 | | E(DIHE)=2864.237 E(IMPR)=321.971 E(VDW )=607.033 E(ELEC)=-20904.631 | | E(HARM)=0.000 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=76.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7664.907 E(kin)=5651.456 temperature=328.760 | | Etotal =-13316.363 grad(E)=27.997 E(BOND)=1973.355 E(ANGL)=1597.231 | | E(DIHE)=2885.435 E(IMPR)=337.113 E(VDW )=600.091 E(ELEC)=-20793.340 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=69.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.716 E(kin)=39.769 temperature=2.313 | | Etotal =149.052 grad(E)=0.331 E(BOND)=42.678 E(ANGL)=29.231 | | E(DIHE)=8.789 E(IMPR)=27.733 E(VDW )=31.961 E(ELEC)=63.026 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8008.042 E(kin)=5602.041 temperature=325.886 | | Etotal =-13610.083 grad(E)=27.633 E(BOND)=1973.266 E(ANGL)=1526.163 | | E(DIHE)=2869.311 E(IMPR)=313.998 E(VDW )=751.383 E(ELEC)=-21120.287 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=67.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7946.176 E(kin)=5596.951 temperature=325.590 | | Etotal =-13543.127 grad(E)=27.698 E(BOND)=1961.251 E(ANGL)=1548.180 | | E(DIHE)=2882.353 E(IMPR)=311.710 E(VDW )=689.392 E(ELEC)=-21020.601 | | E(HARM)=0.000 E(CDIH)=12.902 E(NCS )=0.000 E(NOE )=71.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.740 E(kin)=36.817 temperature=2.142 | | Etotal =47.852 grad(E)=0.252 E(BOND)=34.075 E(ANGL)=22.973 | | E(DIHE)=7.881 E(IMPR)=12.288 E(VDW )=28.146 E(ELEC)=57.439 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=5.598 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7805.542 E(kin)=5624.204 temperature=327.175 | | Etotal =-13429.745 grad(E)=27.848 E(BOND)=1967.303 E(ANGL)=1572.705 | | E(DIHE)=2883.894 E(IMPR)=324.412 E(VDW )=644.742 E(ELEC)=-20906.971 | | E(HARM)=0.000 E(CDIH)=13.707 E(NCS )=0.000 E(NOE )=70.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.052 E(kin)=47.024 temperature=2.735 | | Etotal =158.457 grad(E)=0.330 E(BOND)=39.088 E(ANGL)=35.953 | | E(DIHE)=8.489 E(IMPR)=24.928 E(VDW )=53.857 E(ELEC)=128.638 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8049.601 E(kin)=5602.667 temperature=325.922 | | Etotal =-13652.268 grad(E)=27.718 E(BOND)=1941.175 E(ANGL)=1562.889 | | E(DIHE)=2859.463 E(IMPR)=297.323 E(VDW )=721.078 E(ELEC)=-21130.181 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=84.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8027.908 E(kin)=5592.224 temperature=325.315 | | Etotal =-13620.132 grad(E)=27.647 E(BOND)=1957.896 E(ANGL)=1544.566 | | E(DIHE)=2874.821 E(IMPR)=295.173 E(VDW )=798.983 E(ELEC)=-21173.253 | | E(HARM)=0.000 E(CDIH)=13.274 E(NCS )=0.000 E(NOE )=68.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.826 E(kin)=30.828 temperature=1.793 | | Etotal =31.684 grad(E)=0.127 E(BOND)=30.517 E(ANGL)=29.033 | | E(DIHE)=9.912 E(IMPR)=8.309 E(VDW )=48.397 E(ELEC)=58.305 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7879.664 E(kin)=5613.544 temperature=326.555 | | Etotal =-13493.207 grad(E)=27.781 E(BOND)=1964.167 E(ANGL)=1563.326 | | E(DIHE)=2880.870 E(IMPR)=314.665 E(VDW )=696.155 E(ELEC)=-20995.731 | | E(HARM)=0.000 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=69.778 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.086 E(kin)=44.924 temperature=2.613 | | Etotal =158.520 grad(E)=0.295 E(BOND)=36.725 E(ANGL)=36.314 | | E(DIHE)=9.954 E(IMPR)=25.045 E(VDW )=89.450 E(ELEC)=167.098 | | E(HARM)=0.000 E(CDIH)=3.078 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 | ------------------------------------------------------------------------------- NBONDS: found 708325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8134.984 E(kin)=5555.615 temperature=323.185 | | Etotal =-13690.598 grad(E)=27.493 E(BOND)=1980.267 E(ANGL)=1560.449 | | E(DIHE)=2874.407 E(IMPR)=281.173 E(VDW )=761.153 E(ELEC)=-21218.544 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=63.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8104.785 E(kin)=5596.086 temperature=325.539 | | Etotal =-13700.871 grad(E)=27.552 E(BOND)=1952.949 E(ANGL)=1528.716 | | E(DIHE)=2864.573 E(IMPR)=306.485 E(VDW )=715.969 E(ELEC)=-21159.934 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=77.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.219 E(kin)=27.050 temperature=1.574 | | Etotal =28.560 grad(E)=0.110 E(BOND)=33.617 E(ANGL)=26.007 | | E(DIHE)=4.967 E(IMPR)=17.588 E(VDW )=19.761 E(ELEC)=29.413 | | E(HARM)=0.000 E(CDIH)=2.430 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 200 steps ----------------------------- | E(kin)+E(total)=-7935.944 E(kin)=5609.179 temperature=326.301 | | Etotal =-13545.123 grad(E)=27.724 E(BOND)=1961.363 E(ANGL)=1554.673 | | E(DIHE)=2876.796 E(IMPR)=312.620 E(VDW )=701.109 E(ELEC)=-21036.782 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=71.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.789 E(kin)=41.878 temperature=2.436 | | Etotal =164.731 grad(E)=0.279 E(BOND)=36.299 E(ANGL)=37.185 | | E(DIHE)=11.414 E(IMPR)=23.671 E(VDW )=78.563 E(ELEC)=161.905 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=7.136 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.01323 0.01526 -0.01958 ang. mom. [amu A/ps] : -35276.66141 -64103.81717 26241.58294 kin. ener. [Kcal/mol] : 0.27267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-8320.912 E(kin)=5247.289 temperature=305.249 | | Etotal =-13568.201 grad(E)=27.597 E(BOND)=1947.449 E(ANGL)=1605.714 | | E(DIHE)=2874.407 E(IMPR)=391.121 E(VDW )=761.153 E(ELEC)=-21218.544 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=63.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8994.387 E(kin)=5266.293 temperature=306.354 | | Etotal =-14260.680 grad(E)=26.524 E(BOND)=1852.551 E(ANGL)=1426.781 | | E(DIHE)=2889.396 E(IMPR)=277.722 E(VDW )=777.850 E(ELEC)=-21572.919 | | E(HARM)=0.000 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=77.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8753.294 E(kin)=5240.570 temperature=304.858 | | Etotal =-13993.864 grad(E)=26.885 E(BOND)=1896.439 E(ANGL)=1458.078 | | E(DIHE)=2880.382 E(IMPR)=307.267 E(VDW )=750.863 E(ELEC)=-21376.778 | | E(HARM)=0.000 E(CDIH)=15.778 E(NCS )=0.000 E(NOE )=74.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.630 E(kin)=53.742 temperature=3.126 | | Etotal =161.821 grad(E)=0.275 E(BOND)=35.843 E(ANGL)=37.285 | | E(DIHE)=11.199 E(IMPR)=24.859 E(VDW )=25.623 E(ELEC)=104.044 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=5.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9210.747 E(kin)=5202.770 temperature=302.659 | | Etotal =-14413.517 grad(E)=25.897 E(BOND)=1781.983 E(ANGL)=1406.632 | | E(DIHE)=2877.713 E(IMPR)=295.379 E(VDW )=873.239 E(ELEC)=-21724.725 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=64.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9111.979 E(kin)=5181.182 temperature=301.403 | | Etotal =-14293.160 grad(E)=26.479 E(BOND)=1856.023 E(ANGL)=1406.013 | | E(DIHE)=2886.233 E(IMPR)=291.844 E(VDW )=817.363 E(ELEC)=-21636.912 | | E(HARM)=0.000 E(CDIH)=14.362 E(NCS )=0.000 E(NOE )=71.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.737 E(kin)=32.901 temperature=1.914 | | Etotal =59.206 grad(E)=0.260 E(BOND)=34.889 E(ANGL)=23.467 | | E(DIHE)=9.572 E(IMPR)=11.721 E(VDW )=19.796 E(ELEC)=56.519 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=5.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8932.636 E(kin)=5210.876 temperature=303.131 | | Etotal =-14143.512 grad(E)=26.682 E(BOND)=1876.231 E(ANGL)=1432.045 | | E(DIHE)=2883.308 E(IMPR)=299.555 E(VDW )=784.113 E(ELEC)=-21506.845 | | E(HARM)=0.000 E(CDIH)=15.070 E(NCS )=0.000 E(NOE )=73.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.635 E(kin)=53.545 temperature=3.115 | | Etotal =192.977 grad(E)=0.336 E(BOND)=40.735 E(ANGL)=40.597 | | E(DIHE)=10.820 E(IMPR)=20.908 E(VDW )=40.370 E(ELEC)=154.684 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=5.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9285.518 E(kin)=5150.383 temperature=299.612 | | Etotal =-14435.902 grad(E)=26.384 E(BOND)=1869.082 E(ANGL)=1382.222 | | E(DIHE)=2873.627 E(IMPR)=282.723 E(VDW )=899.539 E(ELEC)=-21836.102 | | E(HARM)=0.000 E(CDIH)=16.324 E(NCS )=0.000 E(NOE )=76.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9209.026 E(kin)=5165.945 temperature=300.517 | | Etotal =-14374.971 grad(E)=26.361 E(BOND)=1853.280 E(ANGL)=1415.987 | | E(DIHE)=2875.298 E(IMPR)=284.876 E(VDW )=918.944 E(ELEC)=-21804.334 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=68.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.317 E(kin)=32.371 temperature=1.883 | | Etotal =52.133 grad(E)=0.212 E(BOND)=34.940 E(ANGL)=16.544 | | E(DIHE)=5.415 E(IMPR)=10.693 E(VDW )=23.364 E(ELEC)=29.344 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=7.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9024.766 E(kin)=5195.899 temperature=302.259 | | Etotal =-14220.665 grad(E)=26.575 E(BOND)=1868.581 E(ANGL)=1426.693 | | E(DIHE)=2880.638 E(IMPR)=294.662 E(VDW )=829.057 E(ELEC)=-21606.008 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=71.602 | | 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 150 steps ----------------------- | E(kin)+E(total)=229.130 E(kin)=52.051 temperature=3.028 | | Etotal =194.005 grad(E)=0.336 E(BOND)=40.376 E(ANGL)=35.317 | | E(DIHE)=10.104 E(IMPR)=19.427 E(VDW )=72.858 E(ELEC)=189.486 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=6.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9210.260 E(kin)=5151.850 temperature=299.697 | | Etotal =-14362.110 grad(E)=26.124 E(BOND)=1873.790 E(ANGL)=1404.635 | | E(DIHE)=2875.177 E(IMPR)=303.774 E(VDW )=791.481 E(ELEC)=-21694.392 | | E(HARM)=0.000 E(CDIH)=16.304 E(NCS )=0.000 E(NOE )=67.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9232.405 E(kin)=5147.352 temperature=299.435 | | Etotal =-14379.757 grad(E)=26.316 E(BOND)=1855.207 E(ANGL)=1414.040 | | E(DIHE)=2882.930 E(IMPR)=296.542 E(VDW )=883.874 E(ELEC)=-21796.097 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=70.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.053 E(kin)=35.182 temperature=2.047 | | Etotal =37.597 grad(E)=0.191 E(BOND)=34.795 E(ANGL)=25.956 | | E(DIHE)=7.144 E(IMPR)=9.877 E(VDW )=37.253 E(ELEC)=56.459 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=5.447 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9076.676 E(kin)=5183.762 temperature=301.553 | | Etotal =-14260.438 grad(E)=26.510 E(BOND)=1865.237 E(ANGL)=1423.529 | | E(DIHE)=2881.211 E(IMPR)=295.132 E(VDW )=842.761 E(ELEC)=-21653.530 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=71.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=218.241 E(kin)=52.757 temperature=3.069 | | Etotal =182.558 grad(E)=0.326 E(BOND)=39.482 E(ANGL)=33.674 | | E(DIHE)=9.503 E(IMPR)=17.553 E(VDW )=69.940 E(ELEC)=185.744 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=6.391 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.01179 0.00809 0.00308 ang. mom. [amu A/ps] :-103620.72552 65370.44740 -49504.77359 kin. ener. [Kcal/mol] : 0.07374 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-9577.037 E(kin)=4675.467 temperature=271.985 | | Etotal =-14252.504 grad(E)=26.409 E(BOND)=1843.678 E(ANGL)=1446.815 | | E(DIHE)=2875.177 E(IMPR)=401.312 E(VDW )=791.481 E(ELEC)=-21694.392 | | E(HARM)=0.000 E(CDIH)=16.304 E(NCS )=0.000 E(NOE )=67.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9970.336 E(kin)=4787.932 temperature=278.527 | | Etotal =-14758.268 grad(E)=25.254 E(BOND)=1748.987 E(ANGL)=1309.422 | | E(DIHE)=2889.821 E(IMPR)=281.506 E(VDW )=760.295 E(ELEC)=-21833.630 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=73.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9808.635 E(kin)=4776.895 temperature=277.885 | | Etotal =-14585.530 grad(E)=25.834 E(BOND)=1770.500 E(ANGL)=1374.940 | | E(DIHE)=2886.526 E(IMPR)=295.626 E(VDW )=758.965 E(ELEC)=-21756.088 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=71.195 | | 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 50 steps ----------------------- | E(kin)+E(total)=133.581 E(kin)=40.311 temperature=2.345 | | Etotal =122.119 grad(E)=0.245 E(BOND)=36.067 E(ANGL)=35.504 | | E(DIHE)=8.192 E(IMPR)=21.876 E(VDW )=14.994 E(ELEC)=60.388 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10153.436 E(kin)=4754.662 temperature=276.592 | | Etotal =-14908.098 grad(E)=25.159 E(BOND)=1748.312 E(ANGL)=1309.430 | | E(DIHE)=2866.204 E(IMPR)=268.902 E(VDW )=893.448 E(ELEC)=-22083.878 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=78.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10089.890 E(kin)=4749.397 temperature=276.285 | | Etotal =-14839.287 grad(E)=25.426 E(BOND)=1750.330 E(ANGL)=1322.522 | | E(DIHE)=2878.186 E(IMPR)=275.928 E(VDW )=875.074 E(ELEC)=-22025.051 | | E(HARM)=0.000 E(CDIH)=12.434 E(NCS )=0.000 E(NOE )=71.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.848 E(kin)=35.041 temperature=2.038 | | Etotal =46.847 grad(E)=0.198 E(BOND)=30.281 E(ANGL)=17.101 | | E(DIHE)=11.015 E(IMPR)=10.454 E(VDW )=49.744 E(ELEC)=66.991 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9949.263 E(kin)=4763.146 temperature=277.085 | | Etotal =-14712.408 grad(E)=25.630 E(BOND)=1760.415 E(ANGL)=1348.731 | | E(DIHE)=2882.356 E(IMPR)=285.777 E(VDW )=817.019 E(ELEC)=-21890.570 | | E(HARM)=0.000 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=71.243 | | 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 100 steps ----------------------- | E(kin)+E(total)=172.891 E(kin)=40.193 temperature=2.338 | | Etotal =157.010 grad(E)=0.302 E(BOND)=34.794 E(ANGL)=38.254 | | E(DIHE)=10.564 E(IMPR)=19.772 E(VDW )=68.702 E(ELEC)=148.837 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=4.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10258.617 E(kin)=4756.053 temperature=276.672 | | Etotal =-15014.670 grad(E)=25.269 E(BOND)=1757.040 E(ANGL)=1315.195 | | E(DIHE)=2879.431 E(IMPR)=259.163 E(VDW )=921.228 E(ELEC)=-22230.153 | | E(HARM)=0.000 E(CDIH)=12.811 E(NCS )=0.000 E(NOE )=70.615 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10196.969 E(kin)=4741.065 temperature=275.801 | | Etotal =-14938.034 grad(E)=25.283 E(BOND)=1730.786 E(ANGL)=1313.028 | | E(DIHE)=2879.371 E(IMPR)=279.386 E(VDW )=866.775 E(ELEC)=-22096.192 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=77.023 | | 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)=32.680 E(kin)=33.174 temperature=1.930 | | Etotal =48.614 grad(E)=0.196 E(BOND)=35.709 E(ANGL)=18.527 | | E(DIHE)=7.078 E(IMPR)=9.309 E(VDW )=24.673 E(ELEC)=58.964 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=6.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10031.832 E(kin)=4755.785 temperature=276.657 | | Etotal =-14787.617 grad(E)=25.514 E(BOND)=1750.539 E(ANGL)=1336.830 | | E(DIHE)=2881.361 E(IMPR)=283.646 E(VDW )=833.604 E(ELEC)=-21959.111 | | E(HARM)=0.000 E(CDIH)=12.343 E(NCS )=0.000 E(NOE )=73.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.170 E(kin)=39.397 temperature=2.292 | | Etotal =168.924 grad(E)=0.317 E(BOND)=37.778 E(ANGL)=37.058 | | E(DIHE)=9.648 E(IMPR)=17.280 E(VDW )=62.447 E(ELEC)=159.132 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=6.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10347.960 E(kin)=4649.001 temperature=270.445 | | Etotal =-14996.960 grad(E)=25.449 E(BOND)=1757.360 E(ANGL)=1354.704 | | E(DIHE)=2886.631 E(IMPR)=252.334 E(VDW )=929.237 E(ELEC)=-22262.261 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=78.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10341.685 E(kin)=4736.208 temperature=275.518 | | Etotal =-15077.893 grad(E)=25.099 E(BOND)=1736.593 E(ANGL)=1300.662 | | E(DIHE)=2879.184 E(IMPR)=260.808 E(VDW )=945.462 E(ELEC)=-22282.461 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=72.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.741 E(kin)=35.967 temperature=2.092 | | Etotal =46.040 grad(E)=0.213 E(BOND)=28.829 E(ANGL)=17.815 | | E(DIHE)=5.860 E(IMPR)=11.192 E(VDW )=13.718 E(ELEC)=42.849 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=7.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10109.295 E(kin)=4750.891 temperature=276.372 | | Etotal =-14860.186 grad(E)=25.411 E(BOND)=1747.053 E(ANGL)=1327.788 | | E(DIHE)=2880.817 E(IMPR)=277.937 E(VDW )=861.569 E(ELEC)=-22039.948 | | E(HARM)=0.000 E(CDIH)=11.524 E(NCS )=0.000 E(NOE )=73.076 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.467 E(kin)=39.489 temperature=2.297 | | Etotal =194.242 grad(E)=0.345 E(BOND)=36.258 E(ANGL)=36.804 | | E(DIHE)=8.904 E(IMPR)=18.790 E(VDW )=72.923 E(ELEC)=197.624 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.02302 -0.01131 0.02575 ang. mom. [amu A/ps] : -9386.11073 3541.39338 -20418.66496 kin. ener. [Kcal/mol] : 0.45515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-10664.520 E(kin)=4229.646 temperature=246.050 | | Etotal =-14894.166 grad(E)=25.861 E(BOND)=1732.671 E(ANGL)=1397.697 | | E(DIHE)=2886.631 E(IMPR)=336.826 E(VDW )=929.237 E(ELEC)=-22262.261 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=78.142 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11129.673 E(kin)=4302.571 temperature=250.292 | | Etotal =-15432.244 grad(E)=24.561 E(BOND)=1661.561 E(ANGL)=1212.966 | | E(DIHE)=2883.254 E(IMPR)=294.341 E(VDW )=881.882 E(ELEC)=-22443.199 | | E(HARM)=0.000 E(CDIH)=12.212 E(NCS )=0.000 E(NOE )=64.740 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10940.631 E(kin)=4354.796 temperature=253.330 | | Etotal =-15295.427 grad(E)=24.953 E(BOND)=1684.266 E(ANGL)=1250.574 | | E(DIHE)=2878.046 E(IMPR)=268.296 E(VDW )=934.320 E(ELEC)=-22393.344 | | E(HARM)=0.000 E(CDIH)=11.848 E(NCS )=0.000 E(NOE )=70.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.476 E(kin)=44.571 temperature=2.593 | | Etotal =142.331 grad(E)=0.302 E(BOND)=41.582 E(ANGL)=48.305 | | E(DIHE)=8.205 E(IMPR)=19.724 E(VDW )=22.180 E(ELEC)=80.010 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=8.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11240.104 E(kin)=4309.310 temperature=250.684 | | Etotal =-15549.414 grad(E)=24.321 E(BOND)=1657.627 E(ANGL)=1194.255 | | E(DIHE)=2854.228 E(IMPR)=281.064 E(VDW )=852.453 E(ELEC)=-22474.632 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=70.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11196.401 E(kin)=4311.541 temperature=250.814 | | Etotal =-15507.942 grad(E)=24.558 E(BOND)=1654.711 E(ANGL)=1220.637 | | E(DIHE)=2871.636 E(IMPR)=270.403 E(VDW )=849.485 E(ELEC)=-22458.154 | | E(HARM)=0.000 E(CDIH)=10.935 E(NCS )=0.000 E(NOE )=72.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.058 E(kin)=24.260 temperature=1.411 | | Etotal =36.967 grad(E)=0.220 E(BOND)=39.754 E(ANGL)=25.185 | | E(DIHE)=5.721 E(IMPR)=10.124 E(VDW )=19.475 E(ELEC)=41.064 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11068.516 E(kin)=4333.168 temperature=252.072 | | Etotal =-15401.685 grad(E)=24.755 E(BOND)=1669.488 E(ANGL)=1235.605 | | E(DIHE)=2874.841 E(IMPR)=269.349 E(VDW )=891.902 E(ELEC)=-22425.749 | | E(HARM)=0.000 E(CDIH)=11.392 E(NCS )=0.000 E(NOE )=71.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.832 E(kin)=41.896 temperature=2.437 | | Etotal =148.671 grad(E)=0.330 E(BOND)=43.279 E(ANGL)=41.327 | | E(DIHE)=7.765 E(IMPR)=15.712 E(VDW )=47.274 E(ELEC)=71.372 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=6.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11256.474 E(kin)=4334.625 temperature=252.157 | | Etotal =-15591.099 grad(E)=24.375 E(BOND)=1657.531 E(ANGL)=1184.092 | | E(DIHE)=2880.901 E(IMPR)=258.891 E(VDW )=954.561 E(ELEC)=-22607.829 | | E(HARM)=0.000 E(CDIH)=13.001 E(NCS )=0.000 E(NOE )=67.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11270.303 E(kin)=4300.139 temperature=250.151 | | Etotal =-15570.442 grad(E)=24.501 E(BOND)=1655.556 E(ANGL)=1213.238 | | E(DIHE)=2874.794 E(IMPR)=261.173 E(VDW )=954.259 E(ELEC)=-22612.113 | | E(HARM)=0.000 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=71.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.011 E(kin)=26.021 temperature=1.514 | | Etotal =28.352 grad(E)=0.221 E(BOND)=41.694 E(ANGL)=23.606 | | E(DIHE)=12.721 E(IMPR)=10.578 E(VDW )=54.292 E(ELEC)=71.652 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=4.247 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11135.778 E(kin)=4322.158 temperature=251.432 | | Etotal =-15457.937 grad(E)=24.671 E(BOND)=1664.844 E(ANGL)=1228.149 | | E(DIHE)=2874.825 E(IMPR)=266.624 E(VDW )=912.688 E(ELEC)=-22487.870 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=71.589 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.791 E(kin)=40.476 temperature=2.355 | | Etotal =146.055 grad(E)=0.321 E(BOND)=43.259 E(ANGL)=37.888 | | E(DIHE)=9.703 E(IMPR)=14.722 E(VDW )=57.763 E(ELEC)=113.250 | | E(HARM)=0.000 E(CDIH)=2.692 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 725024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11352.770 E(kin)=4310.357 temperature=250.745 | | Etotal =-15663.127 grad(E)=24.394 E(BOND)=1632.952 E(ANGL)=1218.123 | | E(DIHE)=2859.518 E(IMPR)=258.695 E(VDW )=1014.078 E(ELEC)=-22718.771 | | E(HARM)=0.000 E(CDIH)=9.402 E(NCS )=0.000 E(NOE )=62.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11312.952 E(kin)=4309.267 temperature=250.682 | | Etotal =-15622.220 grad(E)=24.445 E(BOND)=1653.875 E(ANGL)=1218.208 | | E(DIHE)=2872.082 E(IMPR)=257.203 E(VDW )=1006.583 E(ELEC)=-22710.065 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=69.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.920 E(kin)=21.265 temperature=1.237 | | Etotal =31.649 grad(E)=0.205 E(BOND)=43.214 E(ANGL)=21.733 | | E(DIHE)=8.622 E(IMPR)=9.100 E(VDW )=19.391 E(ELEC)=55.501 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=5.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11180.072 E(kin)=4318.936 temperature=251.244 | | Etotal =-15499.008 grad(E)=24.614 E(BOND)=1662.102 E(ANGL)=1225.664 | | E(DIHE)=2874.139 E(IMPR)=264.269 E(VDW )=936.162 E(ELEC)=-22543.419 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=71.091 | | 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)=166.399 E(kin)=37.053 temperature=2.155 | | Etotal =145.979 grad(E)=0.312 E(BOND)=43.508 E(ANGL)=34.832 | | E(DIHE)=9.518 E(IMPR)=14.139 E(VDW )=65.188 E(ELEC)=140.165 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.00160 0.02291 -0.00509 ang. mom. [amu A/ps] : 239817.46610 -54808.44464 -69287.01963 kin. ener. [Kcal/mol] : 0.19064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-11625.663 E(kin)=3938.485 temperature=229.112 | | Etotal =-15564.149 grad(E)=24.882 E(BOND)=1607.369 E(ANGL)=1258.423 | | E(DIHE)=2859.518 E(IMPR)=342.956 E(VDW )=1014.078 E(ELEC)=-22718.771 | | E(HARM)=0.000 E(CDIH)=9.402 E(NCS )=0.000 E(NOE )=62.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12136.175 E(kin)=3863.902 temperature=224.774 | | Etotal =-16000.077 grad(E)=23.910 E(BOND)=1569.343 E(ANGL)=1121.205 | | E(DIHE)=2867.061 E(IMPR)=250.034 E(VDW )=1018.268 E(ELEC)=-22906.788 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=68.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11978.835 E(kin)=3928.669 temperature=228.541 | | Etotal =-15907.504 grad(E)=23.967 E(BOND)=1576.163 E(ANGL)=1142.892 | | E(DIHE)=2865.678 E(IMPR)=262.542 E(VDW )=1023.535 E(ELEC)=-22862.852 | | E(HARM)=0.000 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=73.094 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.899 E(kin)=48.564 temperature=2.825 | | Etotal =115.295 grad(E)=0.283 E(BOND)=23.937 E(ANGL)=39.544 | | E(DIHE)=4.506 E(IMPR)=16.337 E(VDW )=12.711 E(ELEC)=58.312 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=5.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12329.736 E(kin)=3913.624 temperature=227.666 | | Etotal =-16243.360 grad(E)=23.132 E(BOND)=1521.906 E(ANGL)=1070.740 | | E(DIHE)=2869.140 E(IMPR)=257.811 E(VDW )=1020.399 E(ELEC)=-23065.885 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=72.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12224.775 E(kin)=3892.029 temperature=226.410 | | Etotal =-16116.804 grad(E)=23.599 E(BOND)=1547.587 E(ANGL)=1108.675 | | E(DIHE)=2876.938 E(IMPR)=250.954 E(VDW )=1057.424 E(ELEC)=-23039.560 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=71.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.283 E(kin)=22.309 temperature=1.298 | | Etotal =61.674 grad(E)=0.231 E(BOND)=20.361 E(ANGL)=18.523 | | E(DIHE)=6.047 E(IMPR)=8.407 E(VDW )=22.943 E(ELEC)=52.154 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=4.597 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12101.805 E(kin)=3910.349 temperature=227.476 | | Etotal =-16012.154 grad(E)=23.783 E(BOND)=1561.875 E(ANGL)=1125.783 | | E(DIHE)=2871.308 E(IMPR)=256.748 E(VDW )=1040.479 E(ELEC)=-22951.206 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=72.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.019 E(kin)=41.996 temperature=2.443 | | Etotal =139.642 grad(E)=0.317 E(BOND)=26.418 E(ANGL)=35.300 | | E(DIHE)=7.754 E(IMPR)=14.225 E(VDW )=25.122 E(ELEC)=104.243 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=5.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12388.962 E(kin)=3875.910 temperature=225.472 | | Etotal =-16264.872 grad(E)=23.503 E(BOND)=1553.119 E(ANGL)=1084.362 | | E(DIHE)=2864.894 E(IMPR)=251.701 E(VDW )=1077.042 E(ELEC)=-23175.422 | | E(HARM)=0.000 E(CDIH)=13.995 E(NCS )=0.000 E(NOE )=65.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12370.090 E(kin)=3874.667 temperature=225.400 | | Etotal =-16244.757 grad(E)=23.405 E(BOND)=1536.382 E(ANGL)=1093.436 | | E(DIHE)=2866.825 E(IMPR)=256.322 E(VDW )=1074.266 E(ELEC)=-23153.948 | | E(HARM)=0.000 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=70.971 | | 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)=14.748 E(kin)=17.197 temperature=1.000 | | Etotal =19.893 grad(E)=0.133 E(BOND)=16.037 E(ANGL)=12.005 | | E(DIHE)=2.826 E(IMPR)=8.584 E(VDW )=25.556 E(ELEC)=35.216 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12191.233 E(kin)=3898.455 temperature=226.784 | | Etotal =-16089.689 grad(E)=23.657 E(BOND)=1553.377 E(ANGL)=1115.001 | | E(DIHE)=2869.814 E(IMPR)=256.606 E(VDW )=1051.742 E(ELEC)=-23018.787 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=71.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.782 E(kin)=39.463 temperature=2.296 | | Etotal =158.603 grad(E)=0.323 E(BOND)=26.371 E(ANGL)=33.336 | | E(DIHE)=6.871 E(IMPR)=12.630 E(VDW )=29.868 E(ELEC)=129.584 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=4.615 | | 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 733327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12488.432 E(kin)=3871.360 temperature=225.207 | | Etotal =-16359.792 grad(E)=23.110 E(BOND)=1517.315 E(ANGL)=1096.403 | | E(DIHE)=2874.846 E(IMPR)=231.013 E(VDW )=1129.201 E(ELEC)=-23299.750 | | E(HARM)=0.000 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=82.071 | | 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)=-12441.554 E(kin)=3879.534 temperature=225.683 | | Etotal =-16321.088 grad(E)=23.307 E(BOND)=1537.996 E(ANGL)=1090.231 | | E(DIHE)=2873.185 E(IMPR)=236.537 E(VDW )=1107.361 E(ELEC)=-23249.354 | | E(HARM)=0.000 E(CDIH)=11.003 E(NCS )=0.000 E(NOE )=71.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.527 E(kin)=14.646 temperature=0.852 | | Etotal =33.354 grad(E)=0.102 E(BOND)=14.422 E(ANGL)=13.547 | | E(DIHE)=4.633 E(IMPR)=10.831 E(VDW )=16.781 E(ELEC)=40.304 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=6.960 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12253.814 E(kin)=3893.725 temperature=226.508 | | Etotal =-16147.539 grad(E)=23.570 E(BOND)=1549.532 E(ANGL)=1108.808 | | E(DIHE)=2870.657 E(IMPR)=251.589 E(VDW )=1065.647 E(ELEC)=-23076.428 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=71.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.353 E(kin)=35.899 temperature=2.088 | | Etotal =170.834 grad(E)=0.322 E(BOND)=24.858 E(ANGL)=31.534 | | E(DIHE)=6.550 E(IMPR)=14.983 E(VDW )=36.325 E(ELEC)=151.552 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=5.300 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.00324 0.00804 -0.00887 ang. mom. [amu A/ps] : -94308.81581-254575.75431-147561.15094 kin. ener. [Kcal/mol] : 0.05296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-12861.190 E(kin)=3467.869 temperature=201.735 | | Etotal =-16329.059 grad(E)=23.214 E(BOND)=1492.931 E(ANGL)=1132.731 | | E(DIHE)=2874.846 E(IMPR)=249.803 E(VDW )=1129.201 E(ELEC)=-23299.750 | | E(HARM)=0.000 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=82.071 | | 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 735858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13284.979 E(kin)=3478.066 temperature=202.328 | | Etotal =-16763.044 grad(E)=22.397 E(BOND)=1462.099 E(ANGL)=987.740 | | E(DIHE)=2864.985 E(IMPR)=237.439 E(VDW )=1065.239 E(ELEC)=-23459.128 | | E(HARM)=0.000 E(CDIH)=12.845 E(NCS )=0.000 E(NOE )=65.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13111.188 E(kin)=3490.199 temperature=203.034 | | Etotal =-16601.386 grad(E)=22.714 E(BOND)=1473.597 E(ANGL)=1047.563 | | E(DIHE)=2871.434 E(IMPR)=225.801 E(VDW )=1113.630 E(ELEC)=-23414.647 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=69.463 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.989 E(kin)=21.977 temperature=1.278 | | Etotal =109.310 grad(E)=0.212 E(BOND)=22.136 E(ANGL)=35.365 | | E(DIHE)=7.286 E(IMPR)=9.184 E(VDW )=27.560 E(ELEC)=51.771 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13399.593 E(kin)=3467.380 temperature=201.707 | | Etotal =-16866.973 grad(E)=22.234 E(BOND)=1450.394 E(ANGL)=1007.557 | | E(DIHE)=2863.012 E(IMPR)=233.654 E(VDW )=1196.040 E(ELEC)=-23689.346 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=63.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13362.897 E(kin)=3451.563 temperature=200.787 | | Etotal =-16814.460 grad(E)=22.335 E(BOND)=1449.287 E(ANGL)=1006.858 | | E(DIHE)=2863.021 E(IMPR)=232.044 E(VDW )=1121.613 E(ELEC)=-23562.041 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=64.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.251 E(kin)=17.379 temperature=1.011 | | Etotal =32.477 grad(E)=0.120 E(BOND)=22.927 E(ANGL)=11.835 | | E(DIHE)=4.143 E(IMPR)=9.691 E(VDW )=41.892 E(ELEC)=72.530 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=2.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13237.042 E(kin)=3470.881 temperature=201.911 | | Etotal =-16707.923 grad(E)=22.525 E(BOND)=1461.442 E(ANGL)=1027.211 | | E(DIHE)=2867.228 E(IMPR)=228.923 E(VDW )=1117.621 E(ELEC)=-23488.344 | | E(HARM)=0.000 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=67.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.794 E(kin)=27.671 temperature=1.610 | | Etotal =133.611 grad(E)=0.256 E(BOND)=25.604 E(ANGL)=33.310 | | E(DIHE)=7.268 E(IMPR)=9.944 E(VDW )=35.682 E(ELEC)=96.962 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13412.378 E(kin)=3416.376 temperature=198.740 | | Etotal =-16828.754 grad(E)=22.261 E(BOND)=1436.626 E(ANGL)=999.137 | | E(DIHE)=2869.136 E(IMPR)=223.218 E(VDW )=1289.408 E(ELEC)=-23725.326 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=70.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13423.652 E(kin)=3438.061 temperature=200.001 | | Etotal =-16861.713 grad(E)=22.264 E(BOND)=1446.259 E(ANGL)=996.912 | | E(DIHE)=2862.882 E(IMPR)=222.003 E(VDW )=1275.419 E(ELEC)=-23744.288 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=69.336 | | 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)=8.708 E(kin)=20.855 temperature=1.213 | | Etotal =21.627 grad(E)=0.191 E(BOND)=20.896 E(ANGL)=16.071 | | E(DIHE)=6.287 E(IMPR)=7.900 E(VDW )=21.717 E(ELEC)=27.426 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=2.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13299.246 E(kin)=3459.941 temperature=201.274 | | Etotal =-16759.187 grad(E)=22.438 E(BOND)=1456.381 E(ANGL)=1017.111 | | E(DIHE)=2865.779 E(IMPR)=226.616 E(VDW )=1170.221 E(ELEC)=-23573.659 | | E(HARM)=0.000 E(CDIH)=10.478 E(NCS )=0.000 E(NOE )=67.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.741 E(kin)=29.913 temperature=1.740 | | Etotal =131.579 grad(E)=0.266 E(BOND)=25.176 E(ANGL)=32.091 | | E(DIHE)=7.251 E(IMPR)=9.867 E(VDW )=80.866 E(ELEC)=145.174 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=3.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13445.546 E(kin)=3450.009 temperature=200.696 | | Etotal =-16895.555 grad(E)=22.382 E(BOND)=1432.611 E(ANGL)=1008.004 | | E(DIHE)=2870.600 E(IMPR)=221.659 E(VDW )=1133.596 E(ELEC)=-23638.664 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=69.612 | | 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)=-13429.651 E(kin)=3443.907 temperature=200.341 | | Etotal =-16873.558 grad(E)=22.277 E(BOND)=1441.854 E(ANGL)=993.879 | | E(DIHE)=2869.044 E(IMPR)=221.802 E(VDW )=1177.945 E(ELEC)=-23655.482 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=69.469 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.819 E(kin)=23.360 temperature=1.359 | | Etotal =28.899 grad(E)=0.266 E(BOND)=25.587 E(ANGL)=16.086 | | E(DIHE)=4.976 E(IMPR)=10.900 E(VDW )=41.003 E(ELEC)=23.152 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13331.847 E(kin)=3455.933 temperature=201.041 | | Etotal =-16787.780 grad(E)=22.398 E(BOND)=1452.749 E(ANGL)=1011.303 | | E(DIHE)=2866.595 E(IMPR)=225.413 E(VDW )=1172.152 E(ELEC)=-23594.115 | | E(HARM)=0.000 E(CDIH)=9.842 E(NCS )=0.000 E(NOE )=68.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.694 E(kin)=29.253 temperature=1.702 | | Etotal =125.085 grad(E)=0.275 E(BOND)=26.050 E(ANGL)=30.631 | | E(DIHE)=6.901 E(IMPR)=10.347 E(VDW )=73.048 E(ELEC)=131.134 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=3.733 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.01022 -0.01798 0.00155 ang. mom. [amu A/ps] : 22891.11359 -72614.44033 -57807.23314 kin. ener. [Kcal/mol] : 0.14815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-13924.561 E(kin)=2947.388 temperature=171.457 | | Etotal =-16871.949 grad(E)=22.456 E(BOND)=1412.567 E(ANGL)=1041.344 | | E(DIHE)=2870.600 E(IMPR)=231.969 E(VDW )=1133.596 E(ELEC)=-23638.664 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=69.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14313.119 E(kin)=3014.639 temperature=175.370 | | Etotal =-17327.758 grad(E)=21.351 E(BOND)=1353.037 E(ANGL)=910.032 | | E(DIHE)=2876.342 E(IMPR)=215.485 E(VDW )=1227.118 E(ELEC)=-23987.710 | | E(HARM)=0.000 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=68.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14150.318 E(kin)=3056.851 temperature=177.825 | | Etotal =-17207.168 grad(E)=21.532 E(BOND)=1381.312 E(ANGL)=934.924 | | E(DIHE)=2874.611 E(IMPR)=214.886 E(VDW )=1149.718 E(ELEC)=-23837.668 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=66.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.627 E(kin)=33.616 temperature=1.956 | | Etotal =114.115 grad(E)=0.364 E(BOND)=24.731 E(ANGL)=30.516 | | E(DIHE)=3.903 E(IMPR)=7.043 E(VDW )=38.289 E(ELEC)=106.126 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=4.034 | | 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 743670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14443.020 E(kin)=3051.005 temperature=177.485 | | Etotal =-17494.026 grad(E)=20.781 E(BOND)=1345.340 E(ANGL)=875.184 | | E(DIHE)=2859.001 E(IMPR)=207.267 E(VDW )=1252.690 E(ELEC)=-24109.305 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=64.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14357.567 E(kin)=3024.687 temperature=175.954 | | Etotal =-17382.254 grad(E)=21.189 E(BOND)=1367.283 E(ANGL)=905.016 | | E(DIHE)=2864.062 E(IMPR)=211.089 E(VDW )=1224.545 E(ELEC)=-24031.525 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=67.738 | | 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)=34.419 E(kin)=19.615 temperature=1.141 | | Etotal =48.163 grad(E)=0.219 E(BOND)=12.884 E(ANGL)=17.502 | | E(DIHE)=6.866 E(IMPR)=7.236 E(VDW )=11.358 E(ELEC)=41.485 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=4.740 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14253.942 E(kin)=3040.769 temperature=176.890 | | Etotal =-17294.711 grad(E)=21.360 E(BOND)=1374.298 E(ANGL)=919.970 | | E(DIHE)=2869.337 E(IMPR)=212.987 E(VDW )=1187.132 E(ELEC)=-23934.597 | | E(HARM)=0.000 E(CDIH)=9.051 E(NCS )=0.000 E(NOE )=67.111 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.642 E(kin)=31.875 temperature=1.854 | | Etotal =123.834 grad(E)=0.346 E(BOND)=20.929 E(ANGL)=29.024 | | E(DIHE)=7.682 E(IMPR)=7.388 E(VDW )=46.875 E(ELEC)=126.044 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14482.540 E(kin)=2990.873 temperature=173.987 | | Etotal =-17473.414 grad(E)=20.924 E(BOND)=1354.864 E(ANGL)=899.021 | | E(DIHE)=2869.336 E(IMPR)=210.130 E(VDW )=1266.449 E(ELEC)=-24146.153 | | E(HARM)=0.000 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=62.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14460.358 E(kin)=3011.683 temperature=175.198 | | Etotal =-17472.040 grad(E)=21.009 E(BOND)=1352.802 E(ANGL)=904.967 | | E(DIHE)=2864.973 E(IMPR)=210.560 E(VDW )=1256.384 E(ELEC)=-24134.772 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=63.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.304 E(kin)=14.403 temperature=0.838 | | Etotal =17.424 grad(E)=0.134 E(BOND)=12.966 E(ANGL)=18.282 | | E(DIHE)=6.961 E(IMPR)=6.271 E(VDW )=10.987 E(ELEC)=24.996 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=3.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14322.748 E(kin)=3031.074 temperature=176.326 | | Etotal =-17353.821 grad(E)=21.243 E(BOND)=1367.132 E(ANGL)=914.969 | | E(DIHE)=2867.882 E(IMPR)=212.178 E(VDW )=1210.216 E(ELEC)=-24001.322 | | E(HARM)=0.000 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=65.913 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.392 E(kin)=30.570 temperature=1.778 | | Etotal =131.576 grad(E)=0.336 E(BOND)=21.230 E(ANGL)=26.889 | | E(DIHE)=7.728 E(IMPR)=7.128 E(VDW )=50.703 E(ELEC)=140.372 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=4.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14490.282 E(kin)=2980.863 temperature=173.405 | | Etotal =-17471.146 grad(E)=21.194 E(BOND)=1334.524 E(ANGL)=967.728 | | E(DIHE)=2859.881 E(IMPR)=198.882 E(VDW )=1275.730 E(ELEC)=-24184.169 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=70.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14492.481 E(kin)=3009.466 temperature=175.069 | | Etotal =-17501.947 grad(E)=20.974 E(BOND)=1347.525 E(ANGL)=904.063 | | E(DIHE)=2867.588 E(IMPR)=203.274 E(VDW )=1268.301 E(ELEC)=-24166.522 | | E(HARM)=0.000 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=65.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.088 E(kin)=15.165 temperature=0.882 | | Etotal =16.003 grad(E)=0.119 E(BOND)=15.253 E(ANGL)=18.345 | | E(DIHE)=3.971 E(IMPR)=8.313 E(VDW )=10.901 E(ELEC)=19.449 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14365.181 E(kin)=3025.672 temperature=176.011 | | Etotal =-17390.852 grad(E)=21.176 E(BOND)=1362.231 E(ANGL)=912.242 | | E(DIHE)=2867.808 E(IMPR)=209.952 E(VDW )=1224.737 E(ELEC)=-24042.622 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=65.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.865 E(kin)=29.085 temperature=1.692 | | Etotal =131.005 grad(E)=0.319 E(BOND)=21.640 E(ANGL)=25.470 | | E(DIHE)=6.982 E(IMPR)=8.381 E(VDW )=50.896 E(ELEC)=141.385 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=4.199 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.01192 0.01352 -0.01029 ang. mom. [amu A/ps] : 15348.09535 89960.85267 -31201.33915 kin. ener. [Kcal/mol] : 0.14845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-14834.606 E(kin)=2605.045 temperature=151.542 | | Etotal =-17439.651 grad(E)=21.348 E(BOND)=1324.328 E(ANGL)=1000.875 | | E(DIHE)=2859.881 E(IMPR)=207.425 E(VDW )=1275.730 E(ELEC)=-24184.169 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=70.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15349.582 E(kin)=2595.412 temperature=150.982 | | Etotal =-17944.993 grad(E)=19.732 E(BOND)=1257.321 E(ANGL)=817.508 | | E(DIHE)=2861.738 E(IMPR)=205.315 E(VDW )=1356.091 E(ELEC)=-24522.692 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=68.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15172.091 E(kin)=2640.488 temperature=153.604 | | Etotal =-17812.579 grad(E)=20.079 E(BOND)=1278.059 E(ANGL)=831.589 | | E(DIHE)=2864.835 E(IMPR)=198.924 E(VDW )=1274.191 E(ELEC)=-24335.217 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=67.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.151 E(kin)=42.245 temperature=2.458 | | Etotal =123.393 grad(E)=0.376 E(BOND)=20.286 E(ANGL)=37.891 | | E(DIHE)=4.262 E(IMPR)=6.640 E(VDW )=39.030 E(ELEC)=100.489 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15453.804 E(kin)=2603.275 temperature=151.440 | | Etotal =-18057.079 grad(E)=19.307 E(BOND)=1239.832 E(ANGL)=789.914 | | E(DIHE)=2856.497 E(IMPR)=177.636 E(VDW )=1376.265 E(ELEC)=-24571.185 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=64.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15425.464 E(kin)=2591.272 temperature=150.741 | | Etotal =-18016.736 grad(E)=19.638 E(BOND)=1260.607 E(ANGL)=804.040 | | E(DIHE)=2860.925 E(IMPR)=191.072 E(VDW )=1357.295 E(ELEC)=-24563.650 | | E(HARM)=0.000 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=64.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.295 E(kin)=20.159 temperature=1.173 | | Etotal =22.309 grad(E)=0.196 E(BOND)=15.838 E(ANGL)=12.959 | | E(DIHE)=4.444 E(IMPR)=9.301 E(VDW )=14.865 E(ELEC)=16.513 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=5.322 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15298.777 E(kin)=2615.880 temperature=152.173 | | Etotal =-17914.657 grad(E)=19.858 E(BOND)=1269.333 E(ANGL)=817.814 | | E(DIHE)=2862.880 E(IMPR)=194.998 E(VDW )=1315.743 E(ELEC)=-24449.434 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=65.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.695 E(kin)=41.244 temperature=2.399 | | Etotal =135.210 grad(E)=0.372 E(BOND)=20.183 E(ANGL)=31.489 | | E(DIHE)=4.773 E(IMPR)=8.984 E(VDW )=50.978 E(ELEC)=135.021 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15480.022 E(kin)=2585.187 temperature=150.387 | | Etotal =-18065.209 grad(E)=19.404 E(BOND)=1257.916 E(ANGL)=764.075 | | E(DIHE)=2873.516 E(IMPR)=192.296 E(VDW )=1405.205 E(ELEC)=-24632.425 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=67.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15481.865 E(kin)=2581.541 temperature=150.175 | | Etotal =-18063.407 grad(E)=19.540 E(BOND)=1260.954 E(ANGL)=793.636 | | E(DIHE)=2864.097 E(IMPR)=182.957 E(VDW )=1422.804 E(ELEC)=-24660.412 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=64.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.913 E(kin)=22.405 temperature=1.303 | | Etotal =24.287 grad(E)=0.199 E(BOND)=16.242 E(ANGL)=13.957 | | E(DIHE)=5.199 E(IMPR)=5.884 E(VDW )=19.280 E(ELEC)=36.425 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=6.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15359.807 E(kin)=2604.434 temperature=151.507 | | Etotal =-17964.241 grad(E)=19.752 E(BOND)=1266.540 E(ANGL)=809.755 | | E(DIHE)=2863.286 E(IMPR)=190.985 E(VDW )=1351.430 E(ELEC)=-24519.760 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=65.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.805 E(kin)=39.540 temperature=2.300 | | Etotal =131.535 grad(E)=0.358 E(BOND)=19.367 E(ANGL)=29.255 | | E(DIHE)=4.952 E(IMPR)=9.878 E(VDW )=66.359 E(ELEC)=149.959 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=5.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15446.202 E(kin)=2595.347 temperature=150.978 | | Etotal =-18041.549 grad(E)=19.322 E(BOND)=1265.469 E(ANGL)=808.871 | | E(DIHE)=2853.965 E(IMPR)=199.870 E(VDW )=1329.772 E(ELEC)=-24567.978 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=63.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15446.695 E(kin)=2574.411 temperature=149.760 | | Etotal =-18021.106 grad(E)=19.585 E(BOND)=1261.493 E(ANGL)=804.404 | | E(DIHE)=2867.420 E(IMPR)=189.704 E(VDW )=1362.264 E(ELEC)=-24580.201 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=66.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.073 E(kin)=22.626 temperature=1.316 | | Etotal =24.396 grad(E)=0.164 E(BOND)=15.770 E(ANGL)=17.385 | | E(DIHE)=7.820 E(IMPR)=7.100 E(VDW )=22.125 E(ELEC)=23.022 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=3.966 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15381.529 E(kin)=2596.928 temperature=151.070 | | Etotal =-17978.457 grad(E)=19.711 E(BOND)=1265.278 E(ANGL)=808.417 | | E(DIHE)=2864.319 E(IMPR)=190.664 E(VDW )=1354.139 E(ELEC)=-24534.870 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=65.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.206 E(kin)=38.335 temperature=2.230 | | Etotal =117.180 grad(E)=0.329 E(BOND)=18.662 E(ANGL)=26.886 | | E(DIHE)=6.073 E(IMPR)=9.278 E(VDW )=58.711 E(ELEC)=132.978 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.00730 -0.02646 -0.00241 ang. mom. [amu A/ps] :-139103.21880 -9500.08392 30474.13058 kin. ener. [Kcal/mol] : 0.26167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-15853.635 E(kin)=2153.030 temperature=125.248 | | Etotal =-18006.665 grad(E)=19.519 E(BOND)=1265.469 E(ANGL)=837.880 | | E(DIHE)=2853.965 E(IMPR)=205.746 E(VDW )=1329.772 E(ELEC)=-24567.978 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=63.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16312.049 E(kin)=2175.986 temperature=126.583 | | Etotal =-18488.035 grad(E)=18.036 E(BOND)=1199.043 E(ANGL)=693.917 | | E(DIHE)=2855.086 E(IMPR)=178.239 E(VDW )=1365.272 E(ELEC)=-24856.183 | | E(HARM)=0.000 E(CDIH)=8.750 E(NCS )=0.000 E(NOE )=67.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16119.731 E(kin)=2204.872 temperature=128.263 | | Etotal =-18324.602 grad(E)=18.469 E(BOND)=1190.541 E(ANGL)=741.364 | | E(DIHE)=2855.252 E(IMPR)=181.062 E(VDW )=1302.574 E(ELEC)=-24667.929 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=65.676 | | 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)=138.523 E(kin)=21.318 temperature=1.240 | | Etotal =122.949 grad(E)=0.315 E(BOND)=17.136 E(ANGL)=28.575 | | E(DIHE)=3.004 E(IMPR)=6.388 E(VDW )=25.317 E(ELEC)=90.649 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=4.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16454.741 E(kin)=2161.980 temperature=125.768 | | Etotal =-18616.721 grad(E)=17.538 E(BOND)=1182.184 E(ANGL)=680.901 | | E(DIHE)=2843.912 E(IMPR)=161.038 E(VDW )=1527.690 E(ELEC)=-25088.098 | | E(HARM)=0.000 E(CDIH)=7.314 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16397.602 E(kin)=2165.474 temperature=125.971 | | Etotal =-18563.076 grad(E)=17.913 E(BOND)=1172.897 E(ANGL)=694.844 | | E(DIHE)=2852.721 E(IMPR)=164.653 E(VDW )=1473.977 E(ELEC)=-24994.751 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=64.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.671 E(kin)=15.831 temperature=0.921 | | Etotal =38.515 grad(E)=0.175 E(BOND)=19.078 E(ANGL)=12.998 | | E(DIHE)=5.802 E(IMPR)=6.025 E(VDW )=45.274 E(ELEC)=62.677 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=2.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16258.667 E(kin)=2185.173 temperature=127.117 | | Etotal =-18443.839 grad(E)=18.191 E(BOND)=1181.719 E(ANGL)=718.104 | | E(DIHE)=2853.986 E(IMPR)=172.857 E(VDW )=1388.275 E(ELEC)=-24831.340 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=65.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.528 E(kin)=27.213 temperature=1.583 | | Etotal =150.058 grad(E)=0.377 E(BOND)=20.165 E(ANGL)=32.152 | | E(DIHE)=4.790 E(IMPR)=10.289 E(VDW )=93.221 E(ELEC)=181.041 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16461.292 E(kin)=2143.990 temperature=124.722 | | Etotal =-18605.282 grad(E)=17.725 E(BOND)=1163.780 E(ANGL)=698.513 | | E(DIHE)=2859.618 E(IMPR)=168.467 E(VDW )=1507.965 E(ELEC)=-25083.357 | | E(HARM)=0.000 E(CDIH)=8.602 E(NCS )=0.000 E(NOE )=71.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16457.464 E(kin)=2149.441 temperature=125.039 | | Etotal =-18606.905 grad(E)=17.763 E(BOND)=1170.702 E(ANGL)=697.658 | | E(DIHE)=2857.821 E(IMPR)=169.496 E(VDW )=1510.161 E(ELEC)=-25086.662 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=66.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.894 E(kin)=12.827 temperature=0.746 | | Etotal =14.804 grad(E)=0.123 E(BOND)=17.203 E(ANGL)=11.145 | | E(DIHE)=3.690 E(IMPR)=7.599 E(VDW )=9.813 E(ELEC)=13.589 | | E(HARM)=0.000 E(CDIH)=1.694 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 150 steps ----------------------------- | E(kin)+E(total)=-16324.932 E(kin)=2173.262 temperature=126.425 | | Etotal =-18498.195 grad(E)=18.049 E(BOND)=1178.047 E(ANGL)=711.289 | | E(DIHE)=2855.265 E(IMPR)=171.737 E(VDW )=1428.904 E(ELEC)=-24916.447 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=65.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.271 E(kin)=28.849 temperature=1.678 | | Etotal =144.892 grad(E)=0.375 E(BOND)=19.917 E(ANGL)=28.697 | | E(DIHE)=4.806 E(IMPR)=9.609 E(VDW )=95.535 E(ELEC)=190.784 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=3.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16454.630 E(kin)=2145.257 temperature=124.795 | | Etotal =-18599.887 grad(E)=17.762 E(BOND)=1169.120 E(ANGL)=719.683 | | E(DIHE)=2857.299 E(IMPR)=165.634 E(VDW )=1461.476 E(ELEC)=-25036.785 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=58.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16457.839 E(kin)=2148.089 temperature=124.960 | | Etotal =-18605.929 grad(E)=17.734 E(BOND)=1163.822 E(ANGL)=698.761 | | E(DIHE)=2857.999 E(IMPR)=168.786 E(VDW )=1464.578 E(ELEC)=-25028.534 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=62.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.315 E(kin)=11.033 temperature=0.642 | | Etotal =11.608 grad(E)=0.110 E(BOND)=16.324 E(ANGL)=19.159 | | E(DIHE)=3.922 E(IMPR)=7.636 E(VDW )=24.578 E(ELEC)=35.199 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=4.344 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16358.159 E(kin)=2166.969 temperature=126.058 | | Etotal =-18525.128 grad(E)=17.970 E(BOND)=1174.491 E(ANGL)=708.157 | | E(DIHE)=2855.948 E(IMPR)=170.999 E(VDW )=1437.823 E(ELEC)=-24944.469 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=64.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.507 E(kin)=27.811 temperature=1.618 | | Etotal =133.997 grad(E)=0.356 E(BOND)=20.052 E(ANGL)=27.181 | | E(DIHE)=4.751 E(IMPR)=9.245 E(VDW )=85.058 E(ELEC)=173.102 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=4.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.00499 -0.01253 0.00015 ang. mom. [amu A/ps] : 79527.38597 -81442.36438 143174.28603 kin. ener. [Kcal/mol] : 0.06267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-16876.244 E(kin)=1699.869 temperature=98.886 | | Etotal =-18576.113 grad(E)=17.877 E(BOND)=1169.120 E(ANGL)=743.456 | | E(DIHE)=2857.299 E(IMPR)=165.634 E(VDW )=1461.476 E(ELEC)=-25036.785 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=58.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17319.486 E(kin)=1741.551 temperature=101.311 | | Etotal =-19061.037 grad(E)=16.206 E(BOND)=1089.312 E(ANGL)=609.604 | | E(DIHE)=2851.234 E(IMPR)=153.654 E(VDW )=1506.134 E(ELEC)=-25345.078 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=66.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17141.515 E(kin)=1773.707 temperature=103.181 | | Etotal =-18915.221 grad(E)=16.527 E(BOND)=1096.005 E(ANGL)=637.255 | | E(DIHE)=2855.748 E(IMPR)=157.332 E(VDW )=1449.242 E(ELEC)=-25179.797 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=62.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.788 E(kin)=30.450 temperature=1.771 | | Etotal =128.025 grad(E)=0.459 E(BOND)=24.600 E(ANGL)=32.107 | | E(DIHE)=3.915 E(IMPR)=5.870 E(VDW )=27.173 E(ELEC)=92.684 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=4.020 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17410.026 E(kin)=1740.030 temperature=101.222 | | Etotal =-19150.056 grad(E)=15.552 E(BOND)=1088.742 E(ANGL)=575.531 | | E(DIHE)=2844.795 E(IMPR)=148.208 E(VDW )=1581.294 E(ELEC)=-25458.944 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=65.591 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17378.830 E(kin)=1729.560 temperature=100.613 | | Etotal =-19108.391 grad(E)=15.989 E(BOND)=1072.668 E(ANGL)=601.239 | | E(DIHE)=2854.582 E(IMPR)=150.981 E(VDW )=1537.005 E(ELEC)=-25395.626 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=64.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.951 E(kin)=16.355 temperature=0.951 | | Etotal =23.215 grad(E)=0.227 E(BOND)=21.542 E(ANGL)=13.300 | | E(DIHE)=4.869 E(IMPR)=5.638 E(VDW )=24.153 E(ELEC)=35.580 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=2.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17260.172 E(kin)=1751.634 temperature=101.897 | | Etotal =-19011.806 grad(E)=16.258 E(BOND)=1084.336 E(ANGL)=619.247 | | E(DIHE)=2855.165 E(IMPR)=154.157 E(VDW )=1493.123 E(ELEC)=-25287.711 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=63.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.100 E(kin)=32.933 temperature=1.916 | | Etotal =133.391 grad(E)=0.451 E(BOND)=25.899 E(ANGL)=30.466 | | E(DIHE)=4.456 E(IMPR)=6.573 E(VDW )=50.857 E(ELEC)=128.738 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=3.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17420.874 E(kin)=1747.084 temperature=101.633 | | Etotal =-19167.959 grad(E)=15.705 E(BOND)=1072.792 E(ANGL)=597.105 | | E(DIHE)=2842.060 E(IMPR)=151.449 E(VDW )=1487.451 E(ELEC)=-25395.454 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=69.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17422.167 E(kin)=1720.656 temperature=100.095 | | Etotal =-19142.823 grad(E)=15.901 E(BOND)=1064.355 E(ANGL)=598.899 | | E(DIHE)=2845.081 E(IMPR)=146.353 E(VDW )=1552.036 E(ELEC)=-25420.721 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=64.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.210 E(kin)=15.751 temperature=0.916 | | Etotal =18.228 grad(E)=0.226 E(BOND)=20.586 E(ANGL)=12.642 | | E(DIHE)=2.599 E(IMPR)=5.030 E(VDW )=23.576 E(ELEC)=22.381 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=2.606 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17314.171 E(kin)=1741.308 temperature=101.297 | | Etotal =-19055.478 grad(E)=16.139 E(BOND)=1077.676 E(ANGL)=612.464 | | E(DIHE)=2851.804 E(IMPR)=151.556 E(VDW )=1512.761 E(ELEC)=-25332.048 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=63.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.399 E(kin)=31.922 temperature=1.857 | | Etotal =125.648 grad(E)=0.425 E(BOND)=26.022 E(ANGL)=27.642 | | E(DIHE)=6.171 E(IMPR)=7.125 E(VDW )=51.777 E(ELEC)=123.075 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=3.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17425.131 E(kin)=1695.721 temperature=98.645 | | Etotal =-19120.852 grad(E)=16.187 E(BOND)=1083.988 E(ANGL)=619.891 | | E(DIHE)=2852.810 E(IMPR)=164.994 E(VDW )=1498.266 E(ELEC)=-25406.886 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=60.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17430.688 E(kin)=1719.022 temperature=100.000 | | Etotal =-19149.710 grad(E)=15.887 E(BOND)=1060.343 E(ANGL)=612.149 | | E(DIHE)=2845.245 E(IMPR)=150.527 E(VDW )=1475.293 E(ELEC)=-25362.502 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=63.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.824 E(kin)=13.654 temperature=0.794 | | Etotal =14.176 grad(E)=0.152 E(BOND)=18.737 E(ANGL)=9.628 | | E(DIHE)=3.790 E(IMPR)=5.801 E(VDW )=7.903 E(ELEC)=20.712 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=2.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17343.300 E(kin)=1735.736 temperature=100.972 | | Etotal =-19079.036 grad(E)=16.076 E(BOND)=1073.343 E(ANGL)=612.385 | | E(DIHE)=2850.164 E(IMPR)=151.298 E(VDW )=1503.394 E(ELEC)=-25339.661 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=63.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.903 E(kin)=30.066 temperature=1.749 | | Etotal =116.429 grad(E)=0.392 E(BOND)=25.534 E(ANGL)=24.418 | | E(DIHE)=6.342 E(IMPR)=6.833 E(VDW )=47.848 E(ELEC)=107.897 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : 0.01348 -0.00990 0.00736 ang. mom. [amu A/ps] : 36213.11227 34089.77650-130688.14019 kin. ener. [Kcal/mol] : 0.11500 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-17802.111 E(kin)=1318.741 temperature=76.715 | | Etotal =-19120.852 grad(E)=16.187 E(BOND)=1083.988 E(ANGL)=619.891 | | E(DIHE)=2852.810 E(IMPR)=164.994 E(VDW )=1498.266 E(ELEC)=-25406.886 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=60.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18297.120 E(kin)=1328.885 temperature=77.305 | | Etotal =-19626.006 grad(E)=13.865 E(BOND)=995.621 E(ANGL)=511.437 | | E(DIHE)=2844.811 E(IMPR)=127.614 E(VDW )=1549.616 E(ELEC)=-25722.567 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=62.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18106.774 E(kin)=1349.250 temperature=78.490 | | Etotal =-19456.024 grad(E)=14.511 E(BOND)=994.018 E(ANGL)=542.396 | | E(DIHE)=2849.630 E(IMPR)=131.317 E(VDW )=1503.523 E(ELEC)=-25544.845 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=62.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.374 E(kin)=28.142 temperature=1.637 | | Etotal =122.510 grad(E)=0.432 E(BOND)=22.748 E(ANGL)=25.918 | | E(DIHE)=1.770 E(IMPR)=8.295 E(VDW )=26.150 E(ELEC)=100.017 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18383.542 E(kin)=1305.649 temperature=75.953 | | Etotal =-19689.190 grad(E)=13.475 E(BOND)=981.466 E(ANGL)=498.493 | | E(DIHE)=2849.565 E(IMPR)=122.697 E(VDW )=1697.212 E(ELEC)=-25903.260 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=60.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18357.786 E(kin)=1299.020 temperature=75.567 | | Etotal =-19656.806 grad(E)=13.857 E(BOND)=972.791 E(ANGL)=505.803 | | E(DIHE)=2844.519 E(IMPR)=124.391 E(VDW )=1626.785 E(ELEC)=-25799.802 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=62.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.735 E(kin)=12.441 temperature=0.724 | | Etotal =20.184 grad(E)=0.188 E(BOND)=14.719 E(ANGL)=10.821 | | E(DIHE)=3.430 E(IMPR)=3.184 E(VDW )=45.073 E(ELEC)=62.005 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=2.577 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18232.280 E(kin)=1324.135 temperature=77.029 | | Etotal =-19556.415 grad(E)=14.184 E(BOND)=983.405 E(ANGL)=524.100 | | E(DIHE)=2847.074 E(IMPR)=127.854 E(VDW )=1565.154 E(ELEC)=-25672.323 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=62.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.096 E(kin)=33.229 temperature=1.933 | | Etotal =133.365 grad(E)=0.467 E(BOND)=21.903 E(ANGL)=27.003 | | E(DIHE)=3.739 E(IMPR)=7.174 E(VDW )=71.806 E(ELEC)=152.232 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18401.041 E(kin)=1292.691 temperature=75.199 | | Etotal =-19693.733 grad(E)=13.658 E(BOND)=977.676 E(ANGL)=507.055 | | E(DIHE)=2845.386 E(IMPR)=124.265 E(VDW )=1688.511 E(ELEC)=-25902.750 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=61.093 | | 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)=-18396.899 E(kin)=1291.236 temperature=75.115 | | Etotal =-19688.136 grad(E)=13.748 E(BOND)=973.407 E(ANGL)=504.827 | | E(DIHE)=2849.418 E(IMPR)=124.162 E(VDW )=1690.565 E(ELEC)=-25896.685 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=60.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.475 E(kin)=11.335 temperature=0.659 | | Etotal =13.145 grad(E)=0.226 E(BOND)=14.153 E(ANGL)=10.743 | | E(DIHE)=2.685 E(IMPR)=3.284 E(VDW )=9.468 E(ELEC)=12.008 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18287.153 E(kin)=1313.169 temperature=76.391 | | Etotal =-19600.322 grad(E)=14.039 E(BOND)=980.072 E(ANGL)=517.675 | | E(DIHE)=2847.855 E(IMPR)=126.623 E(VDW )=1606.958 E(ELEC)=-25747.111 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=61.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.189 E(kin)=31.929 temperature=1.857 | | Etotal =125.582 grad(E)=0.452 E(BOND)=20.219 E(ANGL)=24.640 | | E(DIHE)=3.598 E(IMPR)=6.398 E(VDW )=83.441 E(ELEC)=163.353 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=3.455 | | 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 766149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18378.233 E(kin)=1275.609 temperature=74.206 | | Etotal =-19653.842 grad(E)=14.076 E(BOND)=973.735 E(ANGL)=530.017 | | E(DIHE)=2851.298 E(IMPR)=127.166 E(VDW )=1569.969 E(ELEC)=-25769.852 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=59.868 | | 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)=-18397.728 E(kin)=1286.743 temperature=74.853 | | Etotal =-19684.471 grad(E)=13.741 E(BOND)=966.729 E(ANGL)=510.397 | | E(DIHE)=2850.813 E(IMPR)=126.861 E(VDW )=1603.893 E(ELEC)=-25808.527 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=59.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.232 E(kin)=11.077 temperature=0.644 | | Etotal =14.759 grad(E)=0.192 E(BOND)=12.302 E(ANGL)=9.740 | | E(DIHE)=4.277 E(IMPR)=4.767 E(VDW )=38.705 E(ELEC)=39.468 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=2.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18314.797 E(kin)=1306.562 temperature=76.006 | | Etotal =-19621.359 grad(E)=13.964 E(BOND)=976.736 E(ANGL)=515.856 | | E(DIHE)=2848.595 E(IMPR)=126.683 E(VDW )=1606.192 E(ELEC)=-25762.465 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=61.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.902 E(kin)=30.433 temperature=1.770 | | Etotal =114.936 grad(E)=0.423 E(BOND)=19.437 E(ANGL)=22.113 | | E(DIHE)=3.990 E(IMPR)=6.033 E(VDW )=74.820 E(ELEC)=145.292 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=3.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.00676 0.00753 0.00369 ang. mom. [amu A/ps] : -24283.13958 -60154.34777 48563.36575 kin. ener. [Kcal/mol] : 0.03998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-18794.801 E(kin)=859.040 temperature=49.973 | | Etotal =-19653.842 grad(E)=14.076 E(BOND)=973.735 E(ANGL)=530.017 | | E(DIHE)=2851.298 E(IMPR)=127.166 E(VDW )=1569.969 E(ELEC)=-25769.852 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=59.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19261.712 E(kin)=875.731 temperature=50.944 | | Etotal =-20137.442 grad(E)=11.480 E(BOND)=873.770 E(ANGL)=424.924 | | E(DIHE)=2844.253 E(IMPR)=102.815 E(VDW )=1674.018 E(ELEC)=-26125.286 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=63.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19088.601 E(kin)=916.375 temperature=53.308 | | Etotal =-20004.976 grad(E)=11.963 E(BOND)=881.900 E(ANGL)=442.608 | | E(DIHE)=2847.564 E(IMPR)=110.890 E(VDW )=1589.878 E(ELEC)=-25945.000 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=61.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.498 E(kin)=31.495 temperature=1.832 | | Etotal =117.418 grad(E)=0.568 E(BOND)=19.536 E(ANGL)=23.666 | | E(DIHE)=3.743 E(IMPR)=5.955 E(VDW )=38.301 E(ELEC)=110.098 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=2.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19323.821 E(kin)=862.787 temperature=50.191 | | Etotal =-20186.608 grad(E)=11.111 E(BOND)=873.769 E(ANGL)=417.049 | | E(DIHE)=2840.682 E(IMPR)=102.262 E(VDW )=1722.621 E(ELEC)=-26206.070 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=58.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19300.438 E(kin)=866.527 temperature=50.408 | | Etotal =-20166.965 grad(E)=11.305 E(BOND)=869.389 E(ANGL)=419.458 | | E(DIHE)=2840.932 E(IMPR)=102.213 E(VDW )=1719.072 E(ELEC)=-26181.793 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=58.971 | | 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)=16.399 E(kin)=11.156 temperature=0.649 | | Etotal =17.532 grad(E)=0.245 E(BOND)=13.372 E(ANGL)=8.239 | | E(DIHE)=1.690 E(IMPR)=3.054 E(VDW )=11.080 E(ELEC)=20.838 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=2.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19194.520 E(kin)=891.451 temperature=51.858 | | Etotal =-20085.970 grad(E)=11.634 E(BOND)=875.645 E(ANGL)=431.033 | | E(DIHE)=2844.248 E(IMPR)=106.552 E(VDW )=1654.475 E(ELEC)=-26063.397 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=60.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.164 E(kin)=34.342 temperature=1.998 | | Etotal =116.651 grad(E)=0.547 E(BOND)=17.871 E(ANGL)=21.165 | | E(DIHE)=4.408 E(IMPR)=6.420 E(VDW )=70.481 E(ELEC)=142.463 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=2.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19312.575 E(kin)=866.945 temperature=50.433 | | Etotal =-20179.520 grad(E)=11.065 E(BOND)=872.712 E(ANGL)=404.602 | | E(DIHE)=2850.087 E(IMPR)=103.230 E(VDW )=1675.765 E(ELEC)=-26154.804 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=62.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19321.810 E(kin)=858.176 temperature=49.922 | | Etotal =-20179.986 grad(E)=11.237 E(BOND)=864.111 E(ANGL)=417.161 | | E(DIHE)=2841.837 E(IMPR)=103.986 E(VDW )=1707.400 E(ELEC)=-26180.334 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=60.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.229 E(kin)=9.568 temperature=0.557 | | Etotal =12.058 grad(E)=0.151 E(BOND)=11.941 E(ANGL)=8.459 | | E(DIHE)=4.001 E(IMPR)=3.275 E(VDW )=13.785 E(ELEC)=17.641 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19236.950 E(kin)=880.359 temperature=51.213 | | Etotal =-20117.309 grad(E)=11.502 E(BOND)=871.800 E(ANGL)=426.409 | | E(DIHE)=2843.445 E(IMPR)=105.696 E(VDW )=1672.117 E(ELEC)=-26102.376 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=60.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.644 E(kin)=32.601 temperature=1.896 | | Etotal =105.282 grad(E)=0.492 E(BOND)=17.029 E(ANGL)=19.112 | | E(DIHE)=4.425 E(IMPR)=5.703 E(VDW )=63.226 E(ELEC)=129.124 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19283.141 E(kin)=849.979 temperature=49.446 | | Etotal =-20133.121 grad(E)=11.513 E(BOND)=881.190 E(ANGL)=425.309 | | E(DIHE)=2849.745 E(IMPR)=110.100 E(VDW )=1681.939 E(ELEC)=-26148.411 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=61.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19298.837 E(kin)=855.856 temperature=49.787 | | Etotal =-20154.693 grad(E)=11.317 E(BOND)=865.725 E(ANGL)=419.625 | | E(DIHE)=2851.715 E(IMPR)=103.676 E(VDW )=1675.824 E(ELEC)=-26135.978 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=60.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.126 E(kin)=7.457 temperature=0.434 | | Etotal =11.085 grad(E)=0.097 E(BOND)=9.943 E(ANGL)=4.900 | | E(DIHE)=1.439 E(IMPR)=2.933 E(VDW )=4.630 E(ELEC)=10.078 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=3.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19252.422 E(kin)=874.233 temperature=50.857 | | Etotal =-20126.655 grad(E)=11.455 E(BOND)=870.281 E(ANGL)=424.713 | | E(DIHE)=2845.512 E(IMPR)=105.191 E(VDW )=1673.044 E(ELEC)=-26110.777 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=60.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.871 E(kin)=30.391 temperature=1.768 | | Etotal =92.768 grad(E)=0.436 E(BOND)=15.784 E(ANGL)=16.987 | | E(DIHE)=5.294 E(IMPR)=5.225 E(VDW )=54.828 E(ELEC)=112.880 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=2.926 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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 5767 SELRPN: 979 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 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 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 velocity [A/ps] : -0.00311 -0.01187 0.00062 ang. mom. [amu A/ps] : 21923.34492 42656.09709 -51092.60689 kin. ener. [Kcal/mol] : 0.05203 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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)=-19706.663 E(kin)=426.457 temperature=24.808 | | Etotal =-20133.121 grad(E)=11.513 E(BOND)=881.190 E(ANGL)=425.309 | | E(DIHE)=2849.745 E(IMPR)=110.100 E(VDW )=1681.939 E(ELEC)=-26148.411 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=61.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20177.967 E(kin)=448.586 temperature=26.095 | | Etotal =-20626.552 grad(E)=7.968 E(BOND)=773.938 E(ANGL)=326.973 | | E(DIHE)=2840.966 E(IMPR)=82.380 E(VDW )=1701.774 E(ELEC)=-26416.066 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=58.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20007.879 E(kin)=487.217 temperature=28.343 | | Etotal =-20495.096 grad(E)=8.724 E(BOND)=783.949 E(ANGL)=343.555 | | E(DIHE)=2844.103 E(IMPR)=85.890 E(VDW )=1664.649 E(ELEC)=-26280.833 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=58.926 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.842 E(kin)=32.702 temperature=1.902 | | Etotal =117.405 grad(E)=0.710 E(BOND)=18.765 E(ANGL)=19.919 | | E(DIHE)=2.397 E(IMPR)=5.651 E(VDW )=14.839 E(ELEC)=79.268 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20228.915 E(kin)=437.081 temperature=25.426 | | Etotal =-20665.996 grad(E)=7.631 E(BOND)=776.231 E(ANGL)=313.132 | | E(DIHE)=2837.177 E(IMPR)=79.080 E(VDW )=1795.979 E(ELEC)=-26529.937 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=57.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20211.438 E(kin)=435.578 temperature=25.339 | | Etotal =-20647.016 grad(E)=7.861 E(BOND)=767.043 E(ANGL)=321.296 | | E(DIHE)=2838.132 E(IMPR)=81.422 E(VDW )=1769.109 E(ELEC)=-26487.834 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=58.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.408 E(kin)=8.896 temperature=0.517 | | Etotal =13.632 grad(E)=0.267 E(BOND)=9.581 E(ANGL)=6.401 | | E(DIHE)=1.945 E(IMPR)=2.663 E(VDW )=30.370 E(ELEC)=36.460 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=1.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20109.659 E(kin)=461.397 temperature=26.841 | | Etotal =-20571.056 grad(E)=8.292 E(BOND)=775.496 E(ANGL)=332.426 | | E(DIHE)=2841.118 E(IMPR)=83.656 E(VDW )=1716.879 E(ELEC)=-26384.334 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=58.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.202 E(kin)=35.227 temperature=2.049 | | Etotal =112.937 grad(E)=0.689 E(BOND)=17.130 E(ANGL)=18.513 | | E(DIHE)=3.698 E(IMPR)=4.950 E(VDW )=57.439 E(ELEC)=120.494 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=1.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20237.170 E(kin)=432.022 temperature=25.132 | | Etotal =-20669.192 grad(E)=7.671 E(BOND)=764.316 E(ANGL)=313.924 | | E(DIHE)=2838.850 E(IMPR)=79.480 E(VDW )=1744.562 E(ELEC)=-26476.707 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=62.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20238.021 E(kin)=430.728 temperature=25.057 | | Etotal =-20668.749 grad(E)=7.744 E(BOND)=765.603 E(ANGL)=319.428 | | E(DIHE)=2836.572 E(IMPR)=80.812 E(VDW )=1774.235 E(ELEC)=-26509.077 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=59.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.273 E(kin)=5.523 temperature=0.321 | | Etotal =5.476 grad(E)=0.150 E(BOND)=8.347 E(ANGL)=4.152 | | E(DIHE)=2.179 E(IMPR)=1.749 E(VDW )=13.965 E(ELEC)=15.508 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.334 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20152.446 E(kin)=451.174 temperature=26.246 | | Etotal =-20603.620 grad(E)=8.109 E(BOND)=772.198 E(ANGL)=328.093 | | E(DIHE)=2839.602 E(IMPR)=82.708 E(VDW )=1735.998 E(ELEC)=-26425.915 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=58.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.393 E(kin)=32.349 temperature=1.882 | | Etotal =103.122 grad(E)=0.625 E(BOND)=15.511 E(ANGL)=16.485 | | E(DIHE)=3.911 E(IMPR)=4.377 E(VDW )=54.732 E(ELEC)=114.967 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=1.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20209.385 E(kin)=421.089 temperature=24.496 | | Etotal =-20630.474 grad(E)=8.076 E(BOND)=770.070 E(ANGL)=325.950 | | E(DIHE)=2842.066 E(IMPR)=84.890 E(VDW )=1714.425 E(ELEC)=-26427.438 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=55.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20224.126 E(kin)=426.309 temperature=24.800 | | Etotal =-20650.435 grad(E)=7.809 E(BOND)=762.824 E(ANGL)=319.518 | | E(DIHE)=2840.167 E(IMPR)=81.842 E(VDW )=1726.071 E(ELEC)=-26442.850 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=56.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.507 E(kin)=3.618 temperature=0.210 | | Etotal =9.546 grad(E)=0.117 E(BOND)=7.212 E(ANGL)=5.001 | | E(DIHE)=1.847 E(IMPR)=2.526 E(VDW )=11.472 E(ELEC)=20.105 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=2.277 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20170.366 E(kin)=444.958 temperature=25.884 | | Etotal =-20615.324 grad(E)=8.034 E(BOND)=769.855 E(ANGL)=325.949 | | E(DIHE)=2839.744 E(IMPR)=82.491 E(VDW )=1733.516 E(ELEC)=-26430.148 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=58.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.859 E(kin)=30.067 temperature=1.749 | | Etotal =91.702 grad(E)=0.560 E(BOND)=14.489 E(ANGL)=14.962 | | E(DIHE)=3.519 E(IMPR)=4.013 E(VDW )=47.938 E(ELEC)=100.339 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25835 13.49177 16.38765 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= 17301 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20630.474 grad(E)=8.076 E(BOND)=770.070 E(ANGL)=325.950 | | E(DIHE)=2842.066 E(IMPR)=84.890 E(VDW )=1714.425 E(ELEC)=-26427.438 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=55.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20638.424 grad(E)=7.828 E(BOND)=766.406 E(ANGL)=322.562 | | E(DIHE)=2842.050 E(IMPR)=84.152 E(VDW )=1714.330 E(ELEC)=-26427.424 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=55.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20698.761 grad(E)=5.761 E(BOND)=737.624 E(ANGL)=297.261 | | E(DIHE)=2841.938 E(IMPR)=79.162 E(VDW )=1713.545 E(ELEC)=-26427.299 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=54.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20761.252 grad(E)=4.603 E(BOND)=698.779 E(ANGL)=274.845 | | E(DIHE)=2841.974 E(IMPR)=79.665 E(VDW )=1712.184 E(ELEC)=-26427.000 | | E(HARM)=0.000 E(CDIH)=3.748 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20779.309 grad(E)=6.992 E(BOND)=676.650 E(ANGL)=268.959 | | E(DIHE)=2842.201 E(IMPR)=92.854 E(VDW )=1709.442 E(ELEC)=-26427.599 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=54.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20788.217 grad(E)=4.115 E(BOND)=682.284 E(ANGL)=270.346 | | E(DIHE)=2842.092 E(IMPR)=75.839 E(VDW )=1710.391 E(ELEC)=-26427.378 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=54.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20818.854 grad(E)=2.287 E(BOND)=668.985 E(ANGL)=262.146 | | E(DIHE)=2841.692 E(IMPR)=70.399 E(VDW )=1708.053 E(ELEC)=-26428.377 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=54.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20825.455 grad(E)=2.577 E(BOND)=666.752 E(ANGL)=259.384 | | E(DIHE)=2841.465 E(IMPR)=71.201 E(VDW )=1706.506 E(ELEC)=-26429.119 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=54.472 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-20838.886 grad(E)=2.819 E(BOND)=662.213 E(ANGL)=255.511 | | E(DIHE)=2840.826 E(IMPR)=71.072 E(VDW )=1704.129 E(ELEC)=-26430.878 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=54.485 | | E(COUP)=0.000 E(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 =-20838.974 grad(E)=2.602 E(BOND)=662.357 E(ANGL)=255.664 | | E(DIHE)=2840.868 E(IMPR)=70.345 E(VDW )=1704.298 E(ELEC)=-26430.746 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=54.483 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20850.952 grad(E)=3.357 E(BOND)=658.825 E(ANGL)=252.006 | | E(DIHE)=2840.242 E(IMPR)=72.732 E(VDW )=1701.022 E(ELEC)=-26434.134 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=54.502 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20851.110 grad(E)=3.000 E(BOND)=658.899 E(ANGL)=252.225 | | E(DIHE)=2840.302 E(IMPR)=71.571 E(VDW )=1701.344 E(ELEC)=-26433.787 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=54.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20866.768 grad(E)=1.772 E(BOND)=657.878 E(ANGL)=249.341 | | E(DIHE)=2839.693 E(IMPR)=68.148 E(VDW )=1697.939 E(ELEC)=-26438.243 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=54.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20868.210 grad(E)=2.175 E(BOND)=658.817 E(ANGL)=249.001 | | E(DIHE)=2839.469 E(IMPR)=69.353 E(VDW )=1696.642 E(ELEC)=-26440.056 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=54.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-20881.051 grad(E)=1.682 E(BOND)=657.817 E(ANGL)=246.331 | | E(DIHE)=2839.110 E(IMPR)=67.902 E(VDW )=1694.284 E(ELEC)=-26445.127 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=54.737 | | 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= 0.0002 ----------------------- | Etotal =-20883.930 grad(E)=2.450 E(BOND)=659.608 E(ANGL)=245.737 | | E(DIHE)=2838.889 E(IMPR)=69.210 E(VDW )=1692.697 E(ELEC)=-26448.886 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=54.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-20895.811 grad(E)=3.729 E(BOND)=662.260 E(ANGL)=243.465 | | E(DIHE)=2838.623 E(IMPR)=73.084 E(VDW )=1689.403 E(ELEC)=-26461.490 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=55.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-20896.561 grad(E)=2.960 E(BOND)=661.223 E(ANGL)=243.540 | | E(DIHE)=2838.664 E(IMPR)=70.261 E(VDW )=1689.972 E(ELEC)=-26459.034 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=55.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20912.271 grad(E)=1.904 E(BOND)=662.631 E(ANGL)=242.660 | | E(DIHE)=2838.299 E(IMPR)=68.037 E(VDW )=1687.719 E(ELEC)=-26470.718 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=55.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-20913.262 grad(E)=2.326 E(BOND)=664.110 E(ANGL)=243.212 | | E(DIHE)=2838.199 E(IMPR)=69.275 E(VDW )=1687.140 E(ELEC)=-26474.457 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=55.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20926.650 grad(E)=1.748 E(BOND)=664.417 E(ANGL)=241.458 | | E(DIHE)=2837.680 E(IMPR)=67.989 E(VDW )=1686.047 E(ELEC)=-26484.014 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=55.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-20927.942 grad(E)=2.284 E(BOND)=665.998 E(ANGL)=241.346 | | E(DIHE)=2837.482 E(IMPR)=69.453 E(VDW )=1685.742 E(ELEC)=-26488.021 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=56.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-20929.792 grad(E)=4.032 E(BOND)=670.836 E(ANGL)=239.505 | | E(DIHE)=2837.478 E(IMPR)=75.938 E(VDW )=1685.495 E(ELEC)=-26500.045 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=56.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-20935.507 grad(E)=1.878 E(BOND)=667.201 E(ANGL)=239.674 | | E(DIHE)=2837.462 E(IMPR)=68.641 E(VDW )=1685.474 E(ELEC)=-26494.472 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=56.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20941.664 grad(E)=1.495 E(BOND)=666.733 E(ANGL)=238.302 | | E(DIHE)=2837.583 E(IMPR)=67.614 E(VDW )=1685.553 E(ELEC)=-26498.060 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=56.766 | | E(COUP)=0.000 E(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 =-20941.934 grad(E)=1.817 E(BOND)=666.922 E(ANGL)=238.128 | | E(DIHE)=2837.620 E(IMPR)=68.127 E(VDW )=1685.599 E(ELEC)=-26498.981 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=56.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20948.053 grad(E)=1.995 E(BOND)=665.786 E(ANGL)=236.902 | | E(DIHE)=2837.608 E(IMPR)=68.080 E(VDW )=1685.956 E(ELEC)=-26503.166 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=56.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20948.054 grad(E)=2.029 E(BOND)=665.784 E(ANGL)=236.892 | | E(DIHE)=2837.608 E(IMPR)=68.149 E(VDW )=1685.964 E(ELEC)=-26503.237 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=56.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20956.517 grad(E)=1.326 E(BOND)=664.249 E(ANGL)=236.269 | | E(DIHE)=2837.435 E(IMPR)=66.264 E(VDW )=1686.647 E(ELEC)=-26508.334 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=56.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20957.969 grad(E)=1.740 E(BOND)=664.314 E(ANGL)=236.636 | | E(DIHE)=2837.353 E(IMPR)=66.891 E(VDW )=1687.211 E(ELEC)=-26511.482 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=56.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-20966.969 grad(E)=1.217 E(BOND)=662.320 E(ANGL)=236.453 | | E(DIHE)=2837.288 E(IMPR)=65.954 E(VDW )=1688.221 E(ELEC)=-26518.215 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=56.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20967.491 grad(E)=1.498 E(BOND)=662.516 E(ANGL)=236.843 | | E(DIHE)=2837.282 E(IMPR)=66.496 E(VDW )=1688.616 E(ELEC)=-26520.263 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=56.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20970.852 grad(E)=2.580 E(BOND)=661.142 E(ANGL)=236.342 | | E(DIHE)=2836.748 E(IMPR)=69.410 E(VDW )=1689.941 E(ELEC)=-26524.997 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=56.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-20972.109 grad(E)=1.618 E(BOND)=661.033 E(ANGL)=236.196 | | E(DIHE)=2836.920 E(IMPR)=67.005 E(VDW )=1689.438 E(ELEC)=-26523.378 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=56.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20976.481 grad(E)=1.518 E(BOND)=659.988 E(ANGL)=235.394 | | E(DIHE)=2836.485 E(IMPR)=67.398 E(VDW )=1690.265 E(ELEC)=-26526.450 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=56.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20976.494 grad(E)=1.438 E(BOND)=659.997 E(ANGL)=235.400 | | E(DIHE)=2836.506 E(IMPR)=67.232 E(VDW )=1690.219 E(ELEC)=-26526.295 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=56.626 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20981.801 grad(E)=1.058 E(BOND)=659.678 E(ANGL)=234.715 | | E(DIHE)=2836.277 E(IMPR)=66.426 E(VDW )=1690.773 E(ELEC)=-26530.057 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=56.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-20983.992 grad(E)=1.558 E(BOND)=660.651 E(ANGL)=234.855 | | E(DIHE)=2836.040 E(IMPR)=66.931 E(VDW )=1691.579 E(ELEC)=-26534.459 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=56.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-20986.254 grad(E)=3.118 E(BOND)=664.184 E(ANGL)=236.341 | | E(DIHE)=2835.921 E(IMPR)=70.618 E(VDW )=1693.303 E(ELEC)=-26546.522 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=55.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20988.407 grad(E)=1.723 E(BOND)=662.238 E(ANGL)=235.345 | | E(DIHE)=2835.958 E(IMPR)=67.023 E(VDW )=1692.520 E(ELEC)=-26541.575 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=56.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20993.277 grad(E)=1.298 E(BOND)=664.401 E(ANGL)=236.180 | | E(DIHE)=2836.010 E(IMPR)=66.129 E(VDW )=1693.586 E(ELEC)=-26549.277 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=55.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20993.330 grad(E)=1.434 E(BOND)=664.774 E(ANGL)=236.355 | | E(DIHE)=2836.018 E(IMPR)=66.301 E(VDW )=1693.722 E(ELEC)=-26550.159 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=55.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20997.749 grad(E)=1.142 E(BOND)=665.335 E(ANGL)=236.319 | | E(DIHE)=2835.771 E(IMPR)=65.619 E(VDW )=1694.720 E(ELEC)=-26555.017 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=55.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-20998.188 grad(E)=1.511 E(BOND)=665.915 E(ANGL)=236.535 | | E(DIHE)=2835.673 E(IMPR)=66.145 E(VDW )=1695.192 E(ELEC)=-26557.098 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=55.372 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21001.231 grad(E)=2.049 E(BOND)=666.557 E(ANGL)=236.365 | | E(DIHE)=2835.137 E(IMPR)=67.215 E(VDW )=1696.909 E(ELEC)=-26562.813 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=55.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21001.725 grad(E)=1.435 E(BOND)=666.119 E(ANGL)=236.253 | | E(DIHE)=2835.278 E(IMPR)=66.082 E(VDW )=1696.411 E(ELEC)=-26561.265 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=55.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21005.856 grad(E)=0.921 E(BOND)=666.033 E(ANGL)=235.957 | | E(DIHE)=2835.103 E(IMPR)=65.173 E(VDW )=1697.637 E(ELEC)=-26564.967 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=55.012 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21006.231 grad(E)=1.158 E(BOND)=666.369 E(ANGL)=236.043 | | E(DIHE)=2835.039 E(IMPR)=65.466 E(VDW )=1698.174 E(ELEC)=-26566.461 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=54.952 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21010.112 grad(E)=0.889 E(BOND)=666.588 E(ANGL)=235.996 | | E(DIHE)=2834.845 E(IMPR)=65.264 E(VDW )=1699.596 E(ELEC)=-26571.204 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=54.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21010.582 grad(E)=1.194 E(BOND)=667.171 E(ANGL)=236.286 | | E(DIHE)=2834.759 E(IMPR)=65.684 E(VDW )=1700.337 E(ELEC)=-26573.515 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=54.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-21013.804 grad(E)=1.978 E(BOND)=666.636 E(ANGL)=237.222 | | E(DIHE)=2834.615 E(IMPR)=66.383 E(VDW )=1702.836 E(ELEC)=-26580.176 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=54.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21014.037 grad(E)=1.551 E(BOND)=666.570 E(ANGL)=236.907 | | E(DIHE)=2834.640 E(IMPR)=65.684 E(VDW )=1702.297 E(ELEC)=-26578.807 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=54.650 | | E(COUP)=0.000 E(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 =-21017.659 grad(E)=1.173 E(BOND)=665.627 E(ANGL)=237.549 | | E(DIHE)=2834.516 E(IMPR)=64.428 E(VDW )=1704.426 E(ELEC)=-26583.029 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=54.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21017.668 grad(E)=1.231 E(BOND)=665.619 E(ANGL)=237.609 | | E(DIHE)=2834.510 E(IMPR)=64.463 E(VDW )=1704.540 E(ELEC)=-26583.245 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=54.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21020.588 grad(E)=0.933 E(BOND)=664.186 E(ANGL)=237.129 | | E(DIHE)=2834.351 E(IMPR)=63.884 E(VDW )=1706.192 E(ELEC)=-26585.063 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=54.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21020.834 grad(E)=1.202 E(BOND)=663.838 E(ANGL)=237.078 | | E(DIHE)=2834.295 E(IMPR)=64.159 E(VDW )=1706.854 E(ELEC)=-26585.763 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=54.526 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21022.945 grad(E)=1.338 E(BOND)=663.082 E(ANGL)=236.474 | | E(DIHE)=2834.195 E(IMPR)=64.399 E(VDW )=1709.314 E(ELEC)=-26589.049 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=54.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21023.158 grad(E)=0.988 E(BOND)=663.106 E(ANGL)=236.520 | | E(DIHE)=2834.215 E(IMPR)=63.919 E(VDW )=1708.728 E(ELEC)=-26588.287 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=54.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21025.328 grad(E)=0.714 E(BOND)=663.245 E(ANGL)=236.173 | | E(DIHE)=2834.159 E(IMPR)=63.621 E(VDW )=1710.054 E(ELEC)=-26591.353 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=54.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21025.703 grad(E)=0.981 E(BOND)=663.601 E(ANGL)=236.132 | | E(DIHE)=2834.130 E(IMPR)=63.919 E(VDW )=1710.904 E(ELEC)=-26593.260 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=54.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21027.558 grad(E)=1.481 E(BOND)=664.733 E(ANGL)=235.822 | | E(DIHE)=2834.209 E(IMPR)=64.544 E(VDW )=1713.102 E(ELEC)=-26599.276 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=55.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21027.693 grad(E)=1.158 E(BOND)=664.406 E(ANGL)=235.822 | | E(DIHE)=2834.190 E(IMPR)=64.078 E(VDW )=1712.638 E(ELEC)=-26598.037 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=54.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21030.204 grad(E)=0.782 E(BOND)=665.035 E(ANGL)=235.343 | | E(DIHE)=2834.254 E(IMPR)=63.781 E(VDW )=1714.429 E(ELEC)=-26602.555 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=55.219 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21030.389 grad(E)=0.976 E(BOND)=665.425 E(ANGL)=235.287 | | E(DIHE)=2834.282 E(IMPR)=64.067 E(VDW )=1715.086 E(ELEC)=-26604.159 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=55.318 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21032.983 grad(E)=0.680 E(BOND)=664.982 E(ANGL)=234.473 | | E(DIHE)=2834.258 E(IMPR)=63.831 E(VDW )=1716.788 E(ELEC)=-26607.081 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=55.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21033.359 grad(E)=0.906 E(BOND)=665.079 E(ANGL)=234.278 | | E(DIHE)=2834.256 E(IMPR)=64.078 E(VDW )=1717.762 E(ELEC)=-26608.687 | | E(HARM)=0.000 E(CDIH)=4.088 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21034.527 grad(E)=1.772 E(BOND)=665.298 E(ANGL)=233.867 | | E(DIHE)=2834.195 E(IMPR)=64.961 E(VDW )=1720.115 E(ELEC)=-26613.319 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=56.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21035.018 grad(E)=1.102 E(BOND)=665.045 E(ANGL)=233.907 | | E(DIHE)=2834.211 E(IMPR)=64.076 E(VDW )=1719.267 E(ELEC)=-26611.689 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=56.042 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21036.809 grad(E)=0.826 E(BOND)=665.599 E(ANGL)=233.792 | | E(DIHE)=2834.163 E(IMPR)=63.717 E(VDW )=1720.787 E(ELEC)=-26615.398 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=56.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21036.820 grad(E)=0.892 E(BOND)=665.680 E(ANGL)=233.802 | | E(DIHE)=2834.160 E(IMPR)=63.769 E(VDW )=1720.922 E(ELEC)=-26615.717 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=56.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21038.614 grad(E)=0.615 E(BOND)=666.059 E(ANGL)=233.775 | | E(DIHE)=2834.109 E(IMPR)=63.655 E(VDW )=1722.035 E(ELEC)=-26618.846 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=56.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-21039.275 grad(E)=0.841 E(BOND)=666.844 E(ANGL)=234.019 | | E(DIHE)=2834.067 E(IMPR)=64.043 E(VDW )=1723.280 E(ELEC)=-26622.214 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=56.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-21041.353 grad(E)=0.964 E(BOND)=666.664 E(ANGL)=234.051 | | E(DIHE)=2834.038 E(IMPR)=64.024 E(VDW )=1725.455 E(ELEC)=-26626.271 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=56.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21041.358 grad(E)=0.919 E(BOND)=666.644 E(ANGL)=234.030 | | E(DIHE)=2834.038 E(IMPR)=63.976 E(VDW )=1725.351 E(ELEC)=-26626.083 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=56.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21042.523 grad(E)=1.388 E(BOND)=666.209 E(ANGL)=233.644 | | E(DIHE)=2833.999 E(IMPR)=64.422 E(VDW )=1727.440 E(ELEC)=-26629.020 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=56.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21042.804 grad(E)=0.923 E(BOND)=666.228 E(ANGL)=233.680 | | E(DIHE)=2834.008 E(IMPR)=63.876 E(VDW )=1726.786 E(ELEC)=-26628.124 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=56.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21044.573 grad(E)=0.647 E(BOND)=665.760 E(ANGL)=233.220 | | E(DIHE)=2834.117 E(IMPR)=63.489 E(VDW )=1728.247 E(ELEC)=-26630.190 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=56.718 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21044.666 grad(E)=0.791 E(BOND)=665.735 E(ANGL)=233.159 | | E(DIHE)=2834.153 E(IMPR)=63.588 E(VDW )=1728.679 E(ELEC)=-26630.782 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=56.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21046.312 grad(E)=0.672 E(BOND)=665.711 E(ANGL)=233.125 | | E(DIHE)=2834.179 E(IMPR)=63.504 E(VDW )=1730.225 E(ELEC)=-26633.748 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=56.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21046.390 grad(E)=0.826 E(BOND)=665.810 E(ANGL)=233.186 | | E(DIHE)=2834.188 E(IMPR)=63.644 E(VDW )=1730.654 E(ELEC)=-26634.550 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=56.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21047.127 grad(E)=1.428 E(BOND)=666.076 E(ANGL)=233.654 | | E(DIHE)=2834.087 E(IMPR)=64.340 E(VDW )=1732.828 E(ELEC)=-26638.714 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=56.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21047.486 grad(E)=0.858 E(BOND)=665.880 E(ANGL)=233.414 | | E(DIHE)=2834.121 E(IMPR)=63.647 E(VDW )=1732.025 E(ELEC)=-26637.200 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=56.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21048.910 grad(E)=0.595 E(BOND)=665.881 E(ANGL)=233.514 | | E(DIHE)=2834.068 E(IMPR)=63.380 E(VDW )=1733.404 E(ELEC)=-26639.737 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=56.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21049.049 grad(E)=0.767 E(BOND)=666.015 E(ANGL)=233.645 | | E(DIHE)=2834.048 E(IMPR)=63.479 E(VDW )=1734.003 E(ELEC)=-26640.813 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=56.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21050.268 grad(E)=0.938 E(BOND)=665.963 E(ANGL)=233.492 | | E(DIHE)=2833.966 E(IMPR)=63.614 E(VDW )=1735.709 E(ELEC)=-26643.430 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=56.499 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21050.268 grad(E)=0.922 E(BOND)=665.960 E(ANGL)=233.492 | | E(DIHE)=2833.967 E(IMPR)=63.598 E(VDW )=1735.680 E(ELEC)=-26643.385 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=56.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21051.762 grad(E)=0.609 E(BOND)=666.140 E(ANGL)=233.492 | | E(DIHE)=2833.844 E(IMPR)=63.182 E(VDW )=1737.440 E(ELEC)=-26646.095 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=56.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21051.842 grad(E)=0.738 E(BOND)=666.287 E(ANGL)=233.557 | | E(DIHE)=2833.811 E(IMPR)=63.231 E(VDW )=1737.962 E(ELEC)=-26646.880 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=56.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21053.129 grad(E)=0.657 E(BOND)=666.659 E(ANGL)=233.965 | | E(DIHE)=2833.660 E(IMPR)=63.018 E(VDW )=1739.496 E(ELEC)=-26650.002 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=56.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21053.229 grad(E)=0.856 E(BOND)=666.880 E(ANGL)=234.174 | | E(DIHE)=2833.608 E(IMPR)=63.149 E(VDW )=1740.068 E(ELEC)=-26651.145 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=56.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21054.412 grad(E)=0.808 E(BOND)=667.808 E(ANGL)=235.020 | | E(DIHE)=2833.401 E(IMPR)=62.974 E(VDW )=1742.272 E(ELEC)=-26655.884 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=56.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21054.438 grad(E)=0.697 E(BOND)=667.651 E(ANGL)=234.885 | | E(DIHE)=2833.427 E(IMPR)=62.893 E(VDW )=1741.985 E(ELEC)=-26655.277 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=56.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21055.619 grad(E)=0.511 E(BOND)=667.793 E(ANGL)=234.730 | | E(DIHE)=2833.307 E(IMPR)=62.826 E(VDW )=1743.231 E(ELEC)=-26657.489 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=56.071 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-21055.942 grad(E)=0.738 E(BOND)=668.143 E(ANGL)=234.721 | | E(DIHE)=2833.211 E(IMPR)=63.071 E(VDW )=1744.327 E(ELEC)=-26659.394 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=56.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21056.820 grad(E)=1.258 E(BOND)=668.198 E(ANGL)=233.943 | | E(DIHE)=2833.088 E(IMPR)=63.771 E(VDW )=1746.753 E(ELEC)=-26662.536 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=56.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-21057.003 grad(E)=0.863 E(BOND)=668.103 E(ANGL)=234.120 | | E(DIHE)=2833.121 E(IMPR)=63.273 E(VDW )=1746.031 E(ELEC)=-26661.615 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=56.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21058.139 grad(E)=0.689 E(BOND)=667.896 E(ANGL)=233.590 | | E(DIHE)=2833.096 E(IMPR)=63.290 E(VDW )=1747.776 E(ELEC)=-26663.736 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=56.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21058.144 grad(E)=0.737 E(BOND)=667.895 E(ANGL)=233.560 | | E(DIHE)=2833.095 E(IMPR)=63.343 E(VDW )=1747.908 E(ELEC)=-26663.894 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=56.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21059.375 grad(E)=0.495 E(BOND)=667.650 E(ANGL)=233.493 | | E(DIHE)=2833.092 E(IMPR)=63.064 E(VDW )=1749.278 E(ELEC)=-26665.909 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=56.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21059.739 grad(E)=0.663 E(BOND)=667.667 E(ANGL)=233.589 | | E(DIHE)=2833.100 E(IMPR)=63.114 E(VDW )=1750.553 E(ELEC)=-26667.742 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=56.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21061.170 grad(E)=0.641 E(BOND)=667.419 E(ANGL)=233.859 | | E(DIHE)=2832.881 E(IMPR)=63.291 E(VDW )=1752.793 E(ELEC)=-26671.472 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=56.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21061.188 grad(E)=0.717 E(BOND)=667.440 E(ANGL)=233.927 | | E(DIHE)=2832.855 E(IMPR)=63.380 E(VDW )=1753.082 E(ELEC)=-26671.945 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=56.106 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21061.633 grad(E)=1.363 E(BOND)=667.023 E(ANGL)=234.132 | | E(DIHE)=2832.722 E(IMPR)=64.222 E(VDW )=1755.483 E(ELEC)=-26675.457 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=56.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21062.045 grad(E)=0.751 E(BOND)=667.100 E(ANGL)=233.990 | | E(DIHE)=2832.774 E(IMPR)=63.455 E(VDW )=1754.489 E(ELEC)=-26674.022 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=56.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21063.136 grad(E)=0.487 E(BOND)=666.629 E(ANGL)=233.859 | | E(DIHE)=2832.776 E(IMPR)=63.241 E(VDW )=1755.828 E(ELEC)=-26675.737 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=56.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21063.225 grad(E)=0.607 E(BOND)=666.538 E(ANGL)=233.868 | | E(DIHE)=2832.780 E(IMPR)=63.320 E(VDW )=1756.343 E(ELEC)=-26676.384 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=56.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21064.286 grad(E)=0.463 E(BOND)=666.479 E(ANGL)=233.571 | | E(DIHE)=2832.745 E(IMPR)=63.252 E(VDW )=1757.536 E(ELEC)=-26678.218 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=56.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21064.463 grad(E)=0.645 E(BOND)=666.588 E(ANGL)=233.482 | | E(DIHE)=2832.729 E(IMPR)=63.417 E(VDW )=1758.276 E(ELEC)=-26679.332 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=56.372 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21065.201 grad(E)=1.153 E(BOND)=667.613 E(ANGL)=233.311 | | E(DIHE)=2832.790 E(IMPR)=63.851 E(VDW )=1760.256 E(ELEC)=-26683.499 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=56.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21065.345 grad(E)=0.800 E(BOND)=667.248 E(ANGL)=233.317 | | E(DIHE)=2832.771 E(IMPR)=63.497 E(VDW )=1759.679 E(ELEC)=-26682.300 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=56.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21066.256 grad(E)=0.597 E(BOND)=668.169 E(ANGL)=233.293 | | E(DIHE)=2832.807 E(IMPR)=63.279 E(VDW )=1761.149 E(ELEC)=-26685.503 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=56.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21066.257 grad(E)=0.617 E(BOND)=668.208 E(ANGL)=233.297 | | E(DIHE)=2832.809 E(IMPR)=63.291 E(VDW )=1761.202 E(ELEC)=-26685.616 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=56.583 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21067.106 grad(E)=0.435 E(BOND)=668.461 E(ANGL)=233.127 | | E(DIHE)=2832.768 E(IMPR)=63.136 E(VDW )=1762.092 E(ELEC)=-26687.299 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=56.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-21067.500 grad(E)=0.595 E(BOND)=669.014 E(ANGL)=233.045 | | E(DIHE)=2832.721 E(IMPR)=63.229 E(VDW )=1763.261 E(ELEC)=-26689.465 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=56.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-21068.433 grad(E)=0.881 E(BOND)=669.087 E(ANGL)=232.835 | | E(DIHE)=2832.624 E(IMPR)=63.434 E(VDW )=1765.279 E(ELEC)=-26692.423 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=56.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21068.470 grad(E)=0.730 E(BOND)=669.028 E(ANGL)=232.838 | | E(DIHE)=2832.639 E(IMPR)=63.298 E(VDW )=1764.943 E(ELEC)=-26691.938 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=56.722 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21069.188 grad(E)=0.781 E(BOND)=669.368 E(ANGL)=232.853 | | E(DIHE)=2832.495 E(IMPR)=63.405 E(VDW )=1766.747 E(ELEC)=-26694.823 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=56.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21069.240 grad(E)=0.603 E(BOND)=669.260 E(ANGL)=232.824 | | E(DIHE)=2832.524 E(IMPR)=63.254 E(VDW )=1766.370 E(ELEC)=-26694.228 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=56.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21070.062 grad(E)=0.441 E(BOND)=669.548 E(ANGL)=232.867 | | E(DIHE)=2832.404 E(IMPR)=63.173 E(VDW )=1767.387 E(ELEC)=-26696.205 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=56.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21070.394 grad(E)=0.648 E(BOND)=670.080 E(ANGL)=233.048 | | E(DIHE)=2832.272 E(IMPR)=63.329 E(VDW )=1768.582 E(ELEC)=-26698.490 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=56.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21070.961 grad(E)=1.174 E(BOND)=670.394 E(ANGL)=233.502 | | E(DIHE)=2831.997 E(IMPR)=63.736 E(VDW )=1770.881 E(ELEC)=-26702.183 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=56.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21071.159 grad(E)=0.747 E(BOND)=670.229 E(ANGL)=233.305 | | E(DIHE)=2832.087 E(IMPR)=63.327 E(VDW )=1770.099 E(ELEC)=-26700.941 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=56.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21072.089 grad(E)=0.514 E(BOND)=669.965 E(ANGL)=233.528 | | E(DIHE)=2831.928 E(IMPR)=63.101 E(VDW )=1771.676 E(ELEC)=-26702.960 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=56.710 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21072.135 grad(E)=0.621 E(BOND)=669.947 E(ANGL)=233.623 | | E(DIHE)=2831.887 E(IMPR)=63.150 E(VDW )=1772.115 E(ELEC)=-26703.513 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=56.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21072.973 grad(E)=0.493 E(BOND)=669.362 E(ANGL)=233.619 | | E(DIHE)=2831.894 E(IMPR)=62.919 E(VDW )=1773.522 E(ELEC)=-26704.943 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=56.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21073.025 grad(E)=0.618 E(BOND)=669.227 E(ANGL)=233.648 | | E(DIHE)=2831.899 E(IMPR)=62.967 E(VDW )=1773.971 E(ELEC)=-26705.392 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=56.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21073.682 grad(E)=0.833 E(BOND)=668.867 E(ANGL)=233.638 | | E(DIHE)=2831.925 E(IMPR)=63.052 E(VDW )=1775.796 E(ELEC)=-26707.636 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=56.657 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21073.730 grad(E)=0.649 E(BOND)=668.903 E(ANGL)=233.618 | | E(DIHE)=2831.919 E(IMPR)=62.919 E(VDW )=1775.417 E(ELEC)=-26707.175 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=56.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21074.541 grad(E)=0.462 E(BOND)=669.022 E(ANGL)=233.693 | | E(DIHE)=2831.831 E(IMPR)=62.940 E(VDW )=1776.871 E(ELEC)=-26709.562 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=56.638 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21074.560 grad(E)=0.531 E(BOND)=669.075 E(ANGL)=233.726 | | E(DIHE)=2831.817 E(IMPR)=63.012 E(VDW )=1777.133 E(ELEC)=-26709.985 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=56.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21075.344 grad(E)=0.436 E(BOND)=669.253 E(ANGL)=233.842 | | E(DIHE)=2831.827 E(IMPR)=63.030 E(VDW )=1778.278 E(ELEC)=-26712.169 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=56.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21075.487 grad(E)=0.631 E(BOND)=669.484 E(ANGL)=233.988 | | E(DIHE)=2831.835 E(IMPR)=63.197 E(VDW )=1779.027 E(ELEC)=-26713.579 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=56.577 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21076.045 grad(E)=0.847 E(BOND)=669.755 E(ANGL)=234.019 | | E(DIHE)=2831.875 E(IMPR)=63.363 E(VDW )=1780.860 E(ELEC)=-26716.470 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=56.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21076.150 grad(E)=0.580 E(BOND)=669.634 E(ANGL)=233.982 | | E(DIHE)=2831.862 E(IMPR)=63.134 E(VDW )=1780.335 E(ELEC)=-26715.650 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=56.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21076.909 grad(E)=0.452 E(BOND)=669.443 E(ANGL)=233.695 | | E(DIHE)=2831.889 E(IMPR)=63.002 E(VDW )=1781.383 E(ELEC)=-26716.908 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=56.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21077.016 grad(E)=0.621 E(BOND)=669.433 E(ANGL)=233.598 | | E(DIHE)=2831.906 E(IMPR)=63.065 E(VDW )=1781.955 E(ELEC)=-26717.584 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=56.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21077.375 grad(E)=1.028 E(BOND)=669.542 E(ANGL)=233.532 | | E(DIHE)=2831.854 E(IMPR)=63.247 E(VDW )=1783.568 E(ELEC)=-26719.663 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=56.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21077.562 grad(E)=0.607 E(BOND)=669.456 E(ANGL)=233.529 | | E(DIHE)=2831.872 E(IMPR)=62.944 E(VDW )=1782.969 E(ELEC)=-26718.899 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=56.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21078.280 grad(E)=0.396 E(BOND)=669.659 E(ANGL)=233.669 | | E(DIHE)=2831.758 E(IMPR)=62.765 E(VDW )=1783.912 E(ELEC)=-26720.503 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=56.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21078.407 grad(E)=0.518 E(BOND)=669.879 E(ANGL)=233.823 | | E(DIHE)=2831.689 E(IMPR)=62.802 E(VDW )=1784.516 E(ELEC)=-26721.514 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=56.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21079.156 grad(E)=0.413 E(BOND)=670.367 E(ANGL)=234.057 | | E(DIHE)=2831.607 E(IMPR)=62.803 E(VDW )=1785.571 E(ELEC)=-26723.945 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=56.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21079.192 grad(E)=0.506 E(BOND)=670.545 E(ANGL)=234.149 | | E(DIHE)=2831.586 E(IMPR)=62.886 E(VDW )=1785.861 E(ELEC)=-26724.604 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=56.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21079.846 grad(E)=0.705 E(BOND)=670.688 E(ANGL)=234.095 | | E(DIHE)=2831.571 E(IMPR)=63.026 E(VDW )=1787.080 E(ELEC)=-26726.744 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=56.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21079.858 grad(E)=0.621 E(BOND)=670.650 E(ANGL)=234.087 | | E(DIHE)=2831.572 E(IMPR)=62.965 E(VDW )=1786.939 E(ELEC)=-26726.499 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=56.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21080.421 grad(E)=0.601 E(BOND)=670.518 E(ANGL)=233.941 | | E(DIHE)=2831.532 E(IMPR)=63.019 E(VDW )=1788.094 E(ELEC)=-26727.948 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=56.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21080.434 grad(E)=0.515 E(BOND)=670.520 E(ANGL)=233.949 | | E(DIHE)=2831.537 E(IMPR)=62.953 E(VDW )=1787.937 E(ELEC)=-26727.755 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=56.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21081.038 grad(E)=0.357 E(BOND)=670.209 E(ANGL)=233.906 | | E(DIHE)=2831.540 E(IMPR)=62.838 E(VDW )=1788.653 E(ELEC)=-26728.534 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=56.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-21081.250 grad(E)=0.492 E(BOND)=670.034 E(ANGL)=233.955 | | E(DIHE)=2831.548 E(IMPR)=62.859 E(VDW )=1789.406 E(ELEC)=-26729.337 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=56.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-21081.668 grad(E)=0.894 E(BOND)=670.057 E(ANGL)=234.247 | | E(DIHE)=2831.493 E(IMPR)=62.998 E(VDW )=1790.763 E(ELEC)=-26731.572 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=56.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21081.768 grad(E)=0.603 E(BOND)=670.007 E(ANGL)=234.131 | | E(DIHE)=2831.507 E(IMPR)=62.808 E(VDW )=1790.346 E(ELEC)=-26730.892 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=56.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21082.315 grad(E)=0.470 E(BOND)=670.188 E(ANGL)=234.303 | | E(DIHE)=2831.439 E(IMPR)=62.672 E(VDW )=1791.292 E(ELEC)=-26732.626 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=56.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21082.316 grad(E)=0.494 E(BOND)=670.205 E(ANGL)=234.317 | | E(DIHE)=2831.435 E(IMPR)=62.681 E(VDW )=1791.346 E(ELEC)=-26732.723 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=56.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21082.826 grad(E)=0.371 E(BOND)=670.244 E(ANGL)=234.195 | | E(DIHE)=2831.411 E(IMPR)=62.616 E(VDW )=1791.982 E(ELEC)=-26733.698 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=56.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21082.909 grad(E)=0.513 E(BOND)=670.321 E(ANGL)=234.155 | | E(DIHE)=2831.400 E(IMPR)=62.701 E(VDW )=1792.366 E(ELEC)=-26734.278 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=56.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21083.366 grad(E)=0.683 E(BOND)=670.242 E(ANGL)=233.827 | | E(DIHE)=2831.390 E(IMPR)=62.836 E(VDW )=1793.281 E(ELEC)=-26735.334 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=56.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21083.392 grad(E)=0.547 E(BOND)=670.235 E(ANGL)=233.873 | | E(DIHE)=2831.391 E(IMPR)=62.742 E(VDW )=1793.109 E(ELEC)=-26735.138 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=56.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21083.975 grad(E)=0.374 E(BOND)=670.161 E(ANGL)=233.691 | | E(DIHE)=2831.318 E(IMPR)=62.611 E(VDW )=1793.805 E(ELEC)=-26735.985 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=56.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21084.001 grad(E)=0.447 E(BOND)=670.175 E(ANGL)=233.664 | | E(DIHE)=2831.301 E(IMPR)=62.642 E(VDW )=1793.991 E(ELEC)=-26736.207 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=56.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21084.588 grad(E)=0.323 E(BOND)=670.295 E(ANGL)=233.738 | | E(DIHE)=2831.267 E(IMPR)=62.457 E(VDW )=1794.525 E(ELEC)=-26737.389 | | E(HARM)=0.000 E(CDIH)=4.071 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-21084.711 grad(E)=0.451 E(BOND)=670.490 E(ANGL)=233.858 | | E(DIHE)=2831.246 E(IMPR)=62.421 E(VDW )=1794.913 E(ELEC)=-26738.228 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=56.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-21085.031 grad(E)=0.886 E(BOND)=671.023 E(ANGL)=234.030 | | E(DIHE)=2831.263 E(IMPR)=62.814 E(VDW )=1795.697 E(ELEC)=-26740.375 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=56.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21085.169 grad(E)=0.550 E(BOND)=670.787 E(ANGL)=233.939 | | E(DIHE)=2831.256 E(IMPR)=62.514 E(VDW )=1795.415 E(ELEC)=-26739.617 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=56.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21085.679 grad(E)=0.426 E(BOND)=671.030 E(ANGL)=233.845 | | E(DIHE)=2831.244 E(IMPR)=62.533 E(VDW )=1795.847 E(ELEC)=-26740.674 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=56.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21085.686 grad(E)=0.476 E(BOND)=671.076 E(ANGL)=233.842 | | E(DIHE)=2831.243 E(IMPR)=62.568 E(VDW )=1795.904 E(ELEC)=-26740.810 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=56.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21086.121 grad(E)=0.472 E(BOND)=670.973 E(ANGL)=233.494 | | E(DIHE)=2831.282 E(IMPR)=62.541 E(VDW )=1796.235 E(ELEC)=-26741.223 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=56.638 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21086.128 grad(E)=0.534 E(BOND)=670.968 E(ANGL)=233.452 | | E(DIHE)=2831.288 E(IMPR)=62.573 E(VDW )=1796.282 E(ELEC)=-26741.281 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=56.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21086.627 grad(E)=0.386 E(BOND)=670.765 E(ANGL)=233.041 | | E(DIHE)=2831.385 E(IMPR)=62.456 E(VDW )=1796.666 E(ELEC)=-26741.692 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=56.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21086.635 grad(E)=0.435 E(BOND)=670.751 E(ANGL)=232.990 | | E(DIHE)=2831.400 E(IMPR)=62.473 E(VDW )=1796.724 E(ELEC)=-26741.752 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=56.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21087.088 grad(E)=0.337 E(BOND)=670.686 E(ANGL)=232.897 | | E(DIHE)=2831.439 E(IMPR)=62.497 E(VDW )=1797.002 E(ELEC)=-26742.397 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=56.752 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21087.153 grad(E)=0.462 E(BOND)=670.705 E(ANGL)=232.878 | | E(DIHE)=2831.462 E(IMPR)=62.591 E(VDW )=1797.157 E(ELEC)=-26742.749 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=56.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21087.511 grad(E)=0.675 E(BOND)=670.838 E(ANGL)=233.106 | | E(DIHE)=2831.487 E(IMPR)=62.651 E(VDW )=1797.562 E(ELEC)=-26743.939 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=56.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21087.549 grad(E)=0.504 E(BOND)=670.785 E(ANGL)=233.038 | | E(DIHE)=2831.481 E(IMPR)=62.555 E(VDW )=1797.464 E(ELEC)=-26743.659 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=56.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21088.035 grad(E)=0.350 E(BOND)=670.802 E(ANGL)=233.173 | | E(DIHE)=2831.443 E(IMPR)=62.449 E(VDW )=1797.753 E(ELEC)=-26744.460 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=56.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21088.062 grad(E)=0.426 E(BOND)=670.838 E(ANGL)=233.233 | | E(DIHE)=2831.433 E(IMPR)=62.475 E(VDW )=1797.840 E(ELEC)=-26744.695 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=56.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21088.522 grad(E)=0.379 E(BOND)=670.536 E(ANGL)=233.029 | | E(DIHE)=2831.464 E(IMPR)=62.351 E(VDW )=1798.154 E(ELEC)=-26744.943 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=56.871 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21088.554 grad(E)=0.486 E(BOND)=670.467 E(ANGL)=232.981 | | E(DIHE)=2831.475 E(IMPR)=62.373 E(VDW )=1798.264 E(ELEC)=-26745.027 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=56.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21088.828 grad(E)=0.713 E(BOND)=670.288 E(ANGL)=232.675 | | E(DIHE)=2831.511 E(IMPR)=62.511 E(VDW )=1798.730 E(ELEC)=-26745.486 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=56.906 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21088.895 grad(E)=0.469 E(BOND)=670.318 E(ANGL)=232.753 | | E(DIHE)=2831.500 E(IMPR)=62.365 E(VDW )=1798.584 E(ELEC)=-26745.346 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=56.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21089.321 grad(E)=0.323 E(BOND)=670.395 E(ANGL)=232.627 | | E(DIHE)=2831.449 E(IMPR)=62.394 E(VDW )=1798.910 E(ELEC)=-26746.016 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=56.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21089.388 grad(E)=0.428 E(BOND)=670.487 E(ANGL)=232.585 | | E(DIHE)=2831.421 E(IMPR)=62.504 E(VDW )=1799.103 E(ELEC)=-26746.405 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=56.915 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21089.844 grad(E)=0.426 E(BOND)=670.910 E(ANGL)=232.731 | | E(DIHE)=2831.391 E(IMPR)=62.478 E(VDW )=1799.486 E(ELEC)=-26747.779 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=56.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21089.849 grad(E)=0.474 E(BOND)=670.974 E(ANGL)=232.757 | | E(DIHE)=2831.388 E(IMPR)=62.499 E(VDW )=1799.533 E(ELEC)=-26747.944 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=56.902 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21090.171 grad(E)=0.581 E(BOND)=671.364 E(ANGL)=232.884 | | E(DIHE)=2831.463 E(IMPR)=62.522 E(VDW )=1799.937 E(ELEC)=-26749.290 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=56.870 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21090.203 grad(E)=0.431 E(BOND)=671.255 E(ANGL)=232.841 | | E(DIHE)=2831.445 E(IMPR)=62.446 E(VDW )=1799.842 E(ELEC)=-26748.978 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=56.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21090.607 grad(E)=0.283 E(BOND)=671.254 E(ANGL)=232.712 | | E(DIHE)=2831.491 E(IMPR)=62.468 E(VDW )=1800.130 E(ELEC)=-26749.557 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=56.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21090.695 grad(E)=0.366 E(BOND)=671.327 E(ANGL)=232.663 | | E(DIHE)=2831.527 E(IMPR)=62.557 E(VDW )=1800.346 E(ELEC)=-26749.978 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=56.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21091.126 grad(E)=0.382 E(BOND)=671.197 E(ANGL)=232.544 | | E(DIHE)=2831.456 E(IMPR)=62.671 E(VDW )=1800.679 E(ELEC)=-26750.433 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=56.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21091.143 grad(E)=0.464 E(BOND)=671.193 E(ANGL)=232.531 | | E(DIHE)=2831.439 E(IMPR)=62.738 E(VDW )=1800.760 E(ELEC)=-26750.541 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=56.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21091.353 grad(E)=0.704 E(BOND)=671.245 E(ANGL)=232.652 | | E(DIHE)=2831.354 E(IMPR)=62.900 E(VDW )=1801.144 E(ELEC)=-26751.303 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=56.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21091.435 grad(E)=0.432 E(BOND)=671.203 E(ANGL)=232.595 | | E(DIHE)=2831.383 E(IMPR)=62.734 E(VDW )=1801.010 E(ELEC)=-26751.040 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=56.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21091.788 grad(E)=0.302 E(BOND)=671.249 E(ANGL)=232.745 | | E(DIHE)=2831.386 E(IMPR)=62.666 E(VDW )=1801.191 E(ELEC)=-26751.678 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=56.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21091.861 grad(E)=0.411 E(BOND)=671.328 E(ANGL)=232.881 | | E(DIHE)=2831.389 E(IMPR)=62.711 E(VDW )=1801.322 E(ELEC)=-26752.129 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=56.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21092.182 grad(E)=0.508 E(BOND)=671.370 E(ANGL)=233.082 | | E(DIHE)=2831.433 E(IMPR)=62.832 E(VDW )=1801.584 E(ELEC)=-26753.054 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=56.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21092.192 grad(E)=0.431 E(BOND)=671.353 E(ANGL)=233.045 | | E(DIHE)=2831.426 E(IMPR)=62.779 E(VDW )=1801.545 E(ELEC)=-26752.920 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=56.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21092.556 grad(E)=0.355 E(BOND)=671.220 E(ANGL)=233.076 | | E(DIHE)=2831.454 E(IMPR)=62.791 E(VDW )=1801.720 E(ELEC)=-26753.355 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=56.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21092.560 grad(E)=0.392 E(BOND)=671.214 E(ANGL)=233.085 | | E(DIHE)=2831.457 E(IMPR)=62.814 E(VDW )=1801.740 E(ELEC)=-26753.403 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=56.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21092.923 grad(E)=0.350 E(BOND)=670.979 E(ANGL)=233.075 | | E(DIHE)=2831.522 E(IMPR)=62.635 E(VDW )=1801.880 E(ELEC)=-26753.577 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=56.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21092.940 grad(E)=0.430 E(BOND)=670.938 E(ANGL)=233.086 | | E(DIHE)=2831.540 E(IMPR)=62.628 E(VDW )=1801.919 E(ELEC)=-26753.623 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=56.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21093.226 grad(E)=0.509 E(BOND)=670.863 E(ANGL)=232.989 | | E(DIHE)=2831.673 E(IMPR)=62.584 E(VDW )=1802.092 E(ELEC)=-26754.066 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=56.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21093.245 grad(E)=0.399 E(BOND)=670.865 E(ANGL)=233.000 | | E(DIHE)=2831.646 E(IMPR)=62.541 E(VDW )=1802.057 E(ELEC)=-26753.979 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=56.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.861 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.245 E(NOE)= 2.994 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.079 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.416 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.246 E(NOE)= 3.032 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.223 E(NOE)= 2.482 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.284 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.204 E(NOE)= 2.082 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.922 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.122 E(NOE)= 0.745 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.937 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.921 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.853 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.981 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.121 E(NOE)= 0.729 ========== 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)= 2.861 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.934 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.164 E(NOE)= 1.346 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.573 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.123 E(NOE)= 0.760 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.245 E(NOE)= 2.994 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.582 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.132 E(NOE)= 0.878 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.432 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.132 E(NOE)= 0.876 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.835 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.135 E(NOE)= 0.911 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.575 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.079 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.676 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.126 E(NOE)= 0.793 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.870 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.416 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.246 E(NOE)= 3.032 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.720 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.101 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 258 ========== 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)= 1.061 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.284 ========== spectrum 1 restraint 326 ========== set-i-atoms 96 MET HG1 set-j-atoms 103 ILE HG11 R= 6.030 NOE= 0.00 (- 0.00/+ 5.89) Delta= -0.140 E(NOE)= 0.974 ========== spectrum 1 restraint 381 ========== set-i-atoms 99 LYS HG1 set-j-atoms 100 GLU HG2 R= 4.020 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.130 E(NOE)= 0.849 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.975 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.486 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.448 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.148 E(NOE)= 1.090 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.223 E(NOE)= 2.482 ========== spectrum 1 restraint 715 ========== 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)= 1.688 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.633 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.617 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.137 E(NOE)= 0.933 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.361 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.151 E(NOE)= 1.133 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.179 E(NOE)= 1.605 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.365 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.195 E(NOE)= 1.893 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.759 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.284 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.204 E(NOE)= 2.082 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.594 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.144 E(NOE)= 1.040 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.305 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.165 E(NOE)= 1.365 ========== spectrum 1 restraint 1283 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HD1 74 LYS HD2 R= 3.999 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.189 E(NOE)= 1.790 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 40 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 40 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.277737E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.596 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.596150 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 N | 39 CA ) 1.408 1.458 -0.050 0.638 250.000 ( 39 C | 40 N ) 1.264 1.329 -0.065 1.047 250.000 ( 74 N | 74 CA ) 1.389 1.458 -0.069 1.181 250.000 ( 74 CA | 74 CB ) 1.479 1.530 -0.051 0.660 250.000 ( 95 N | 95 CA ) 1.404 1.458 -0.054 0.716 250.000 ( 95 C | 96 N ) 1.272 1.329 -0.057 0.799 250.000 ( 97 N | 97 CA ) 1.401 1.458 -0.057 0.805 250.000 ( 99 CA | 99 C ) 1.461 1.525 -0.064 1.021 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186974E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 25 HN | 25 N | 25 CA ) 112.384 119.237 -6.853 0.715 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.204 109.283 -5.080 0.393 50.000 ( 31 HN | 31 N | 31 CA ) 113.777 119.237 -5.460 0.454 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.382 109.283 -5.901 0.530 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.219 108.693 5.526 0.465 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.322 120.002 -5.679 0.491 50.000 ( 74 HN | 74 N | 74 CA ) 113.167 119.237 -6.069 0.561 50.000 ( 74 CE | 74 NZ | 74 HZ1 ) 115.313 109.469 5.844 0.520 50.000 ( 80 HN | 80 N | 80 CA ) 114.004 119.237 -5.232 0.417 50.000 ( 94 CA | 94 CB | 94 HB ) 103.122 108.278 -5.155 0.405 50.000 ( 95 N | 95 CA | 95 C ) 105.708 111.140 -5.432 2.247 250.000 ( 96 CB | 96 CG | 96 HG1 ) 116.086 108.724 7.362 0.825 50.000 ( 97 HN | 97 N | 97 CA ) 112.754 119.237 -6.483 0.640 50.000 ( 100 N | 100 CA | 100 HA ) 99.354 108.051 -8.697 1.152 50.000 ( 100 HA | 100 CA | 100 C ) 114.937 108.991 5.945 0.538 50.000 ( 100 HG1 | 100 CG | 100 HG2 ) 104.006 109.407 -5.402 0.444 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.541 109.283 -5.742 0.502 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.293 109.283 -6.990 0.744 50.000 ( 123 HN | 123 N | 123 CA ) 113.319 119.237 -5.918 0.533 50.000 ( 122 C | 123 N | 123 HN ) 125.887 119.249 6.638 0.671 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.055 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05522 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 171.997 180.000 8.003 1.951 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.826 180.000 -5.174 0.815 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.743 180.000 -5.257 0.842 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.278 180.000 5.722 0.997 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.410 180.000 -6.590 1.323 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.677 180.000 5.323 0.863 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -170.113 180.000 -9.887 2.978 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 171.125 180.000 8.875 2.400 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 173.607 180.000 6.393 1.245 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.368 180.000 6.632 1.340 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -174.447 180.000 -5.553 0.939 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.683 180.000 -5.317 0.861 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -173.912 180.000 -6.088 1.129 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 172.606 180.000 7.394 1.665 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.090 180.000 -5.910 1.064 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) -174.794 180.000 -5.206 0.826 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.244 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.24416 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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 5767 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5767 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 206259 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4706.709 grad(E)=2.623 E(BOND)=60.794 E(ANGL)=183.886 | | E(DIHE)=566.329 E(IMPR)=62.541 E(VDW )=-566.316 E(ELEC)=-5074.567 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=56.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5767 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_1.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= 5767 current= 0 HEAP: maximum use= 2688430 current use= 822672 X-PLOR: total CPU time= 1062.6700 s X-PLOR: entry time at 09:25:34 11-Sep-04 X-PLOR: exit time at 09:43:17 11-Sep-04