XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:26:19 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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_10.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -821.884 COOR>REMARK E-NOE_restraints: 53.1781 COOR>REMARK E-CDIH_restraints: 3.60157 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.691648E-02 COOR>REMARK RMS-CDIH_restraints: 0.565285 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 1 1 4 27 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 16:23:02 created by user: COOR>ATOM 1 HA MET 1 2.351 -1.016 -1.479 1.00 0.00 COOR>ATOM 2 CB MET 1 1.194 0.553 -2.369 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:28 $ X-PLOR>!$RCSfile: waterrefine10.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 74.628000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.649000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.730000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.188000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.017000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.381000 X-PLOR>evaluate ($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= 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) 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= 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) 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= 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) 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= 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) 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= 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) 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= 1975(MAXA= 36000) NBOND= 1995(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 133(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2623(MAXA= 36000) NBOND= 2427(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 349(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2146(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2146(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2146(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2149(MAXA= 36000) NBOND= 2111(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 191(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2323(MAXA= 36000) NBOND= 2227(MAXB= 36000) NTHETA= 3729(MAXT= 36000) NGRP= 249(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2971(MAXA= 36000) NBOND= 2659(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2536(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2536(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2536(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2566(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 330(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3214(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 546(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3361(MAXA= 36000) NBOND= 2919(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2785(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3433(MAXA= 36000) NBOND= 2967(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2785(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3433(MAXA= 36000) NBOND= 2967(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2785(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3433(MAXA= 36000) NBOND= 2967(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2911(MAXA= 36000) NBOND= 2619(MAXB= 36000) NTHETA= 3925(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3559(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3166(MAXA= 36000) NBOND= 2789(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3814(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3328(MAXA= 36000) NBOND= 2897(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3976(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3328(MAXA= 36000) NBOND= 2897(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3976(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3370(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 4148(MAXT= 36000) NGRP= 668(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 4364(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3772(MAXA= 36000) NBOND= 3193(MAXB= 36000) NTHETA= 4212(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 4428(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3976(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4006(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 810(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4654(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4506(MAXT= 36000) NGRP= 1026(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4006(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 810(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4654(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4506(MAXT= 36000) NGRP= 1026(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4183(MAXA= 36000) NBOND= 3467(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4831(MAXA= 36000) NBOND= 3899(MAXB= 36000) NTHETA= 4565(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4207(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 4357(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4855(MAXA= 36000) NBOND= 3915(MAXB= 36000) NTHETA= 4573(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4419(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4419(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4537(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 4467(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5185(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 4683(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4723(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 4529(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5371(MAXA= 36000) NBOND= 4259(MAXB= 36000) NTHETA= 4745(MAXT= 36000) NGRP= 1265(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4582(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4365(MAXB= 36000) NTHETA= 4798(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4582(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4365(MAXB= 36000) NTHETA= 4798(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4582(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4365(MAXB= 36000) NTHETA= 4798(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5554(MAXA= 36000) NBOND= 4381(MAXB= 36000) NTHETA= 4806(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5554(MAXA= 36000) NBOND= 4381(MAXB= 36000) NTHETA= 4806(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5554(MAXA= 36000) NBOND= 4381(MAXB= 36000) NTHETA= 4806(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4942(MAXA= 36000) NBOND= 3973(MAXB= 36000) NTHETA= 4602(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5590(MAXA= 36000) NBOND= 4405(MAXB= 36000) NTHETA= 4818(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5074(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4646(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5722(MAXA= 36000) NBOND= 4493(MAXB= 36000) NTHETA= 4862(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5083(MAXA= 36000) NBOND= 4067(MAXB= 36000) NTHETA= 4649(MAXT= 36000) NGRP= 1169(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5731(MAXA= 36000) NBOND= 4499(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1385(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5083(MAXA= 36000) NBOND= 4067(MAXB= 36000) NTHETA= 4649(MAXT= 36000) NGRP= 1169(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5731(MAXA= 36000) NBOND= 4499(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1385(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6109(MAXA= 36000) NBOND= 4751(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5596(MAXA= 36000) NBOND= 4409(MAXB= 36000) NTHETA= 4820(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6244(MAXA= 36000) NBOND= 4841(MAXB= 36000) NTHETA= 5036(MAXT= 36000) NGRP= 1556(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5596(MAXA= 36000) NBOND= 4409(MAXB= 36000) NTHETA= 4820(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6244(MAXA= 36000) NBOND= 4841(MAXB= 36000) NTHETA= 5036(MAXT= 36000) NGRP= 1556(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5665(MAXA= 36000) NBOND= 4455(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6313(MAXA= 36000) NBOND= 4887(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5011(MAXB= 36000) NTHETA= 5121(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5953(MAXA= 36000) NBOND= 4647(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5079(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5953(MAXA= 36000) NBOND= 4647(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5079(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5953(MAXA= 36000) NBOND= 4647(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5079(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(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= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(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 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4023 atoms have been selected out of 5983 SELRPN: 4023 atoms have been selected out of 5983 SELRPN: 4023 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5983 SELRPN: 1960 atoms have been selected out of 5983 SELRPN: 1960 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12069 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15071 exclusions, 5050 interactions(1-4) and 10021 GB exclusions NBONDS: found 572028 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11271.508 grad(E)=16.216 E(BOND)=301.176 E(ANGL)=87.346 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1228.292 E(ELEC)=-13866.727 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11361.946 grad(E)=15.293 E(BOND)=305.121 E(ANGL)=92.942 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1219.321 E(ELEC)=-13957.735 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11534.104 grad(E)=14.768 E(BOND)=410.964 E(ANGL)=239.872 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1182.940 E(ELEC)=-14346.286 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11734.358 grad(E)=13.885 E(BOND)=561.595 E(ANGL)=148.665 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1154.433 E(ELEC)=-14577.456 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11816.504 grad(E)=14.173 E(BOND)=830.855 E(ANGL)=96.771 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1124.331 E(ELEC)=-14846.866 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12100.387 grad(E)=13.863 E(BOND)=880.052 E(ANGL)=100.458 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1124.105 E(ELEC)=-15183.408 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12286.382 grad(E)=15.340 E(BOND)=1259.733 E(ANGL)=128.870 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1142.274 E(ELEC)=-15795.666 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12717.790 grad(E)=17.733 E(BOND)=1102.736 E(ANGL)=216.626 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1194.789 E(ELEC)=-16210.346 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12721.769 grad(E)=17.063 E(BOND)=1101.208 E(ANGL)=186.472 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1187.180 E(ELEC)=-16175.034 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13210.667 grad(E)=15.464 E(BOND)=1043.466 E(ANGL)=166.130 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1227.879 E(ELEC)=-16626.548 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13210.780 grad(E)=15.526 E(BOND)=1045.087 E(ANGL)=170.015 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1229.035 E(ELEC)=-16633.322 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13404.173 grad(E)=14.614 E(BOND)=721.954 E(ANGL)=149.619 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1216.368 E(ELEC)=-16470.520 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13416.572 grad(E)=13.923 E(BOND)=767.112 E(ANGL)=122.540 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1218.270 E(ELEC)=-16502.898 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13506.174 grad(E)=13.504 E(BOND)=658.674 E(ANGL)=100.819 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1215.442 E(ELEC)=-16459.515 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13525.682 grad(E)=13.796 E(BOND)=601.489 E(ANGL)=108.177 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1213.948 E(ELEC)=-16427.701 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572040 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13597.239 grad(E)=14.080 E(BOND)=521.471 E(ANGL)=201.898 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1197.132 E(ELEC)=-16496.145 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13600.575 grad(E)=13.780 E(BOND)=532.426 E(ANGL)=173.076 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1199.734 E(ELEC)=-16484.216 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13713.580 grad(E)=13.669 E(BOND)=488.792 E(ANGL)=167.606 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1190.047 E(ELEC)=-16538.431 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13811.700 grad(E)=14.448 E(BOND)=512.432 E(ANGL)=168.226 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1181.289 E(ELEC)=-16652.053 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14015.052 grad(E)=15.002 E(BOND)=691.225 E(ANGL)=146.797 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1146.309 E(ELEC)=-16977.788 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14015.254 grad(E)=14.922 E(BOND)=683.171 E(ANGL)=144.099 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1146.903 E(ELEC)=-16967.833 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14165.863 grad(E)=13.904 E(BOND)=960.417 E(ANGL)=116.046 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1102.219 E(ELEC)=-17322.951 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-14177.266 grad(E)=13.556 E(BOND)=880.278 E(ANGL)=102.681 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1109.973 E(ELEC)=-17248.603 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-14231.315 grad(E)=13.393 E(BOND)=816.608 E(ANGL)=104.868 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1105.441 E(ELEC)=-17236.636 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14263.809 grad(E)=13.674 E(BOND)=755.952 E(ANGL)=120.805 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1099.065 E(ELEC)=-17218.037 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14336.024 grad(E)=14.152 E(BOND)=622.894 E(ANGL)=140.727 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1104.926 E(ELEC)=-17182.976 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14338.487 grad(E)=13.871 E(BOND)=638.946 E(ANGL)=128.929 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1103.514 E(ELEC)=-17188.281 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14442.279 grad(E)=13.591 E(BOND)=601.538 E(ANGL)=131.512 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1125.494 E(ELEC)=-17279.229 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14460.384 grad(E)=13.819 E(BOND)=608.835 E(ANGL)=146.225 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1146.250 E(ELEC)=-17340.098 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-14481.748 grad(E)=15.303 E(BOND)=607.153 E(ANGL)=176.328 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1156.376 E(ELEC)=-17400.010 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-14521.886 grad(E)=13.672 E(BOND)=599.287 E(ANGL)=121.806 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1151.015 E(ELEC)=-17372.399 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-14606.751 grad(E)=13.369 E(BOND)=640.279 E(ANGL)=111.402 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1159.260 E(ELEC)=-17496.097 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572432 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-14653.457 grad(E)=13.862 E(BOND)=771.194 E(ANGL)=130.904 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1179.534 E(ELEC)=-17713.495 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-14656.256 grad(E)=13.634 E(BOND)=740.587 E(ANGL)=121.929 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1175.121 E(ELEC)=-17672.298 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-14775.312 grad(E)=13.753 E(BOND)=855.253 E(ANGL)=123.988 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1210.198 E(ELEC)=-17943.156 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-14780.539 grad(E)=13.974 E(BOND)=902.310 E(ANGL)=132.650 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1223.339 E(ELEC)=-18017.244 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-14809.078 grad(E)=15.488 E(BOND)=842.203 E(ANGL)=185.072 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1295.678 E(ELEC)=-18110.437 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0003 ----------------------- | Etotal =-14864.966 grad(E)=13.889 E(BOND)=842.730 E(ANGL)=122.850 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1262.376 E(ELEC)=-18071.327 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-14965.889 grad(E)=13.425 E(BOND)=726.754 E(ANGL)=106.954 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1285.647 E(ELEC)=-18063.649 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-14992.464 grad(E)=13.460 E(BOND)=668.546 E(ANGL)=110.271 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1307.896 E(ELEC)=-18057.582 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5983 X-PLOR> vector do (refx=x) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17949 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15071 exclusions, 5050 interactions(1-4) and 10021 GB exclusions NBONDS: found 572802 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 =-14992.464 grad(E)=13.460 E(BOND)=668.546 E(ANGL)=110.271 | | E(DIHE)=921.327 E(IMPR)=0.299 E(VDW )=1307.896 E(ELEC)=-18057.582 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14986.938 grad(E)=13.177 E(BOND)=657.955 E(ANGL)=109.834 | | E(DIHE)=921.268 E(IMPR)=19.151 E(VDW )=1306.443 E(ELEC)=-18058.238 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=53.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14994.856 grad(E)=13.413 E(BOND)=666.643 E(ANGL)=110.192 | | E(DIHE)=921.317 E(IMPR)=0.298 E(VDW )=1307.637 E(ELEC)=-18057.699 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=53.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14981.516 grad(E)=13.284 E(BOND)=662.279 E(ANGL)=110.012 | | E(DIHE)=921.292 E(IMPR)=19.128 E(VDW )=1307.040 E(ELEC)=-18057.968 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=53.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14995.259 grad(E)=13.406 E(BOND)=666.322 E(ANGL)=110.179 | | E(DIHE)=921.315 E(IMPR)=0.298 E(VDW )=1307.593 E(ELEC)=-18057.718 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=53.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14978.988 grad(E)=13.333 E(BOND)=664.296 E(ANGL)=110.095 | | E(DIHE)=921.304 E(IMPR)=19.117 E(VDW )=1307.316 E(ELEC)=-18057.843 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=53.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14995.345 grad(E)=13.404 E(BOND)=666.254 E(ANGL)=110.176 | | E(DIHE)=921.314 E(IMPR)=0.298 E(VDW )=1307.584 E(ELEC)=-18057.722 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=53.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.764 grad(E)=13.357 E(BOND)=665.274 E(ANGL)=110.135 | | E(DIHE)=921.309 E(IMPR)=19.111 E(VDW )=1307.450 E(ELEC)=-18057.783 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=53.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14995.366 grad(E)=13.403 E(BOND)=666.238 E(ANGL)=110.175 | | E(DIHE)=921.314 E(IMPR)=0.298 E(VDW )=1307.582 E(ELEC)=-18057.723 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=53.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14995.972 grad(E)=13.392 E(BOND)=665.756 E(ANGL)=110.155 | | E(DIHE)=921.312 E(IMPR)=0.298 E(VDW )=1307.516 E(ELEC)=-18057.753 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.463 grad(E)=13.363 E(BOND)=665.515 E(ANGL)=110.145 | | E(DIHE)=921.310 E(IMPR)=19.110 E(VDW )=1307.483 E(ELEC)=-18057.768 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=53.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14995.973 grad(E)=13.392 E(BOND)=665.755 E(ANGL)=110.155 | | E(DIHE)=921.312 E(IMPR)=0.298 E(VDW )=1307.516 E(ELEC)=-18057.753 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.312 grad(E)=13.366 E(BOND)=665.635 E(ANGL)=110.150 | | E(DIHE)=921.311 E(IMPR)=19.110 E(VDW )=1307.499 E(ELEC)=-18057.761 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14995.973 grad(E)=13.392 E(BOND)=665.754 E(ANGL)=110.155 | | E(DIHE)=921.312 E(IMPR)=0.298 E(VDW )=1307.516 E(ELEC)=-18057.753 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.049 grad(E)=13.390 E(BOND)=665.694 E(ANGL)=110.153 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.508 E(ELEC)=-18057.757 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.275 grad(E)=13.367 E(BOND)=665.665 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.049 grad(E)=13.390 E(BOND)=665.694 E(ANGL)=110.153 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.508 E(ELEC)=-18057.757 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.067 grad(E)=13.390 E(BOND)=665.679 E(ANGL)=110.152 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.506 E(ELEC)=-18057.758 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.077 grad(E)=13.390 E(BOND)=665.672 E(ANGL)=110.152 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.505 E(ELEC)=-18057.758 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.082 grad(E)=13.389 E(BOND)=665.668 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.273 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.082 grad(E)=13.389 E(BOND)=665.668 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.082 grad(E)=13.389 E(BOND)=665.668 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.083 grad(E)=13.389 E(BOND)=665.667 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.083 grad(E)=13.389 E(BOND)=665.667 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.667 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.667 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.667 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.667 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.667 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.389 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14990.472 grad(E)=13.107 E(BOND)=655.144 E(ANGL)=109.720 | | E(DIHE)=921.252 E(IMPR)=19.167 E(VDW )=1306.048 E(ELEC)=-18058.416 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=53.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14979.627 grad(E)=13.321 E(BOND)=663.788 E(ANGL)=110.074 | | E(DIHE)=921.301 E(IMPR)=19.119 E(VDW )=1307.246 E(ELEC)=-18057.875 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=53.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.347 grad(E)=13.366 E(BOND)=665.607 E(ANGL)=110.149 | | E(DIHE)=921.311 E(IMPR)=19.110 E(VDW )=1307.496 E(ELEC)=-18057.762 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.273 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.273 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.272 grad(E)=13.367 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=19.109 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60093 -0.27917 -16.68598 velocity [A/ps] : 0.00716 -0.01631 0.01439 ang. mom. [amu A/ps] : 116768.11071 -3854.69625 -30779.15518 kin. ener. [Kcal/mol] : 0.18742 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60093 -0.27917 -16.68598 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)=-13214.286 E(kin)=1781.798 temperature=99.910 | | Etotal =-14996.084 grad(E)=13.390 E(BOND)=665.666 E(ANGL)=110.151 | | E(DIHE)=921.311 E(IMPR)=0.298 E(VDW )=1307.504 E(ELEC)=-18057.759 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=53.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13040.318 E(kin)=1803.658 temperature=101.136 | | Etotal =-14843.977 grad(E)=15.272 E(BOND)=832.981 E(ANGL)=511.886 | | E(DIHE)=892.759 E(IMPR)=57.077 E(VDW )=863.806 E(ELEC)=-18807.725 | | E(HARM)=769.609 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=30.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12996.126 E(kin)=1762.664 temperature=98.837 | | Etotal =-14758.790 grad(E)=15.002 E(BOND)=784.076 E(ANGL)=443.967 | | E(DIHE)=897.149 E(IMPR)=43.982 E(VDW )=894.057 E(ELEC)=-18506.761 | | E(HARM)=653.719 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=23.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.740 E(kin)=118.947 temperature=6.670 | | Etotal =119.631 grad(E)=1.349 E(BOND)=69.888 E(ANGL)=91.456 | | E(DIHE)=9.751 E(IMPR)=12.244 E(VDW )=133.086 E(ELEC)=236.592 | | E(HARM)=294.728 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=10.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13420.567 E(kin)=1823.892 temperature=102.270 | | Etotal =-15244.459 grad(E)=14.876 E(BOND)=687.847 E(ANGL)=526.135 | | E(DIHE)=873.958 E(IMPR)=71.437 E(VDW )=876.287 E(ELEC)=-19043.874 | | E(HARM)=736.128 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=22.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13243.659 E(kin)=1847.889 temperature=103.616 | | Etotal =-15091.548 grad(E)=14.532 E(BOND)=763.455 E(ANGL)=511.559 | | E(DIHE)=876.698 E(IMPR)=72.824 E(VDW )=897.198 E(ELEC)=-19021.421 | | E(HARM)=776.642 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=25.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.357 E(kin)=75.095 temperature=4.211 | | Etotal =118.735 grad(E)=1.028 E(BOND)=58.682 E(ANGL)=40.288 | | E(DIHE)=5.421 E(IMPR)=5.013 E(VDW )=20.587 E(ELEC)=95.113 | | E(HARM)=17.580 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=2.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13119.893 E(kin)=1805.277 temperature=101.226 | | Etotal =-14925.169 grad(E)=14.767 E(BOND)=773.766 E(ANGL)=477.763 | | E(DIHE)=886.923 E(IMPR)=58.403 E(VDW )=895.628 E(ELEC)=-18764.091 | | E(HARM)=715.180 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=24.683 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.465 E(kin)=108.211 temperature=6.068 | | Etotal =204.662 grad(E)=1.222 E(BOND)=65.347 E(ANGL)=78.332 | | E(DIHE)=12.915 E(IMPR)=17.190 E(VDW )=95.238 E(ELEC)=314.213 | | E(HARM)=217.633 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=7.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13496.358 E(kin)=1833.529 temperature=102.811 | | Etotal =-15329.887 grad(E)=13.646 E(BOND)=750.400 E(ANGL)=432.188 | | E(DIHE)=878.525 E(IMPR)=55.870 E(VDW )=869.235 E(ELEC)=-19036.796 | | E(HARM)=692.353 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=21.193 | | 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)=-13483.697 E(kin)=1795.493 temperature=100.678 | | Etotal =-15279.190 grad(E)=13.976 E(BOND)=738.472 E(ANGL)=466.061 | | E(DIHE)=876.010 E(IMPR)=65.691 E(VDW )=888.511 E(ELEC)=-19050.390 | | E(HARM)=708.385 E(CDIH)=6.721 E(NCS )=0.000 E(NOE )=21.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.034 E(kin)=64.556 temperature=3.620 | | Etotal =62.526 grad(E)=0.889 E(BOND)=55.814 E(ANGL)=31.208 | | E(DIHE)=3.246 E(IMPR)=6.695 E(VDW )=15.013 E(ELEC)=35.632 | | E(HARM)=13.402 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=2.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13241.161 E(kin)=1802.015 temperature=101.044 | | Etotal =-15043.176 grad(E)=14.503 E(BOND)=762.001 E(ANGL)=473.862 | | E(DIHE)=883.286 E(IMPR)=60.832 E(VDW )=893.255 E(ELEC)=-18859.524 | | E(HARM)=712.915 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=23.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.265 E(kin)=96.004 temperature=5.383 | | Etotal =238.912 grad(E)=1.183 E(BOND)=64.514 E(ANGL)=66.676 | | E(DIHE)=11.882 E(IMPR)=14.958 E(VDW )=78.315 E(ELEC)=290.617 | | E(HARM)=177.894 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13559.185 E(kin)=1753.447 temperature=98.320 | | Etotal =-15312.632 grad(E)=13.717 E(BOND)=805.557 E(ANGL)=449.742 | | E(DIHE)=897.890 E(IMPR)=52.927 E(VDW )=890.176 E(ELEC)=-19124.114 | | E(HARM)=684.465 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=25.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13544.896 E(kin)=1792.800 temperature=100.527 | | Etotal =-15337.696 grad(E)=13.822 E(BOND)=730.867 E(ANGL)=436.304 | | E(DIHE)=888.857 E(IMPR)=54.212 E(VDW )=882.223 E(ELEC)=-19053.864 | | E(HARM)=694.641 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=23.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.041 E(kin)=48.069 temperature=2.695 | | Etotal =44.070 grad(E)=0.540 E(BOND)=49.042 E(ANGL)=24.138 | | E(DIHE)=5.678 E(IMPR)=2.152 E(VDW )=6.151 E(ELEC)=34.416 | | E(HARM)=6.463 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=1.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13317.095 E(kin)=1799.711 temperature=100.914 | | Etotal =-15116.806 grad(E)=14.333 E(BOND)=754.218 E(ANGL)=464.473 | | E(DIHE)=884.678 E(IMPR)=59.177 E(VDW )=890.497 E(ELEC)=-18908.109 | | E(HARM)=708.347 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=23.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=227.584 E(kin)=86.638 temperature=4.858 | | Etotal =244.047 grad(E)=1.100 E(BOND)=62.487 E(ANGL)=61.191 | | E(DIHE)=10.943 E(IMPR)=13.311 E(VDW )=68.060 E(ELEC)=265.934 | | E(HARM)=154.298 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=5.966 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60133 -0.27652 -16.68403 velocity [A/ps] : -0.01042 -0.00670 0.03553 ang. mom. [amu A/ps] : -86327.99742 -86436.37941 -85673.07476 kin. ener. [Kcal/mol] : 0.50599 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60133 -0.27652 -16.68403 velocity [A/ps] : 0.01813 0.00568 -0.01869 ang. mom. [amu A/ps] :-100858.54390-173879.17380-237513.55713 kin. ener. [Kcal/mol] : 0.25387 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60133 -0.27652 -16.68403 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)=-12408.756 E(kin)=3588.341 temperature=201.207 | | Etotal =-15997.097 grad(E)=13.557 E(BOND)=805.557 E(ANGL)=449.742 | | E(DIHE)=897.890 E(IMPR)=52.927 E(VDW )=890.176 E(ELEC)=-19124.114 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=25.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10135.068 E(kin)=3295.671 temperature=184.797 | | Etotal =-13430.739 grad(E)=23.238 E(BOND)=1484.001 E(ANGL)=991.151 | | E(DIHE)=875.204 E(IMPR)=84.920 E(VDW )=758.518 E(ELEC)=-18852.445 | | E(HARM)=1193.537 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=27.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11016.468 E(kin)=3195.399 temperature=179.174 | | Etotal =-14211.868 grad(E)=20.624 E(BOND)=1218.205 E(ANGL)=828.051 | | E(DIHE)=885.757 E(IMPR)=73.092 E(VDW )=835.403 E(ELEC)=-19030.165 | | E(HARM)=946.033 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=738.062 E(kin)=236.848 temperature=13.281 | | Etotal =618.750 grad(E)=2.026 E(BOND)=142.245 E(ANGL)=125.145 | | E(DIHE)=6.171 E(IMPR)=8.071 E(VDW )=47.674 E(ELEC)=89.469 | | E(HARM)=426.094 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=2.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10288.268 E(kin)=3527.162 temperature=197.777 | | Etotal =-13815.430 grad(E)=23.266 E(BOND)=1251.350 E(ANGL)=1061.187 | | E(DIHE)=866.264 E(IMPR)=88.217 E(VDW )=891.233 E(ELEC)=-19120.094 | | E(HARM)=1110.271 E(CDIH)=9.798 E(NCS )=0.000 E(NOE )=26.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10165.816 E(kin)=3600.742 temperature=201.903 | | Etotal =-13766.558 grad(E)=22.027 E(BOND)=1311.643 E(ANGL)=935.924 | | E(DIHE)=869.903 E(IMPR)=90.088 E(VDW )=824.135 E(ELEC)=-18984.395 | | E(HARM)=1149.697 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=28.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.042 E(kin)=163.455 temperature=9.165 | | Etotal =172.866 grad(E)=1.410 E(BOND)=115.414 E(ANGL)=90.326 | | E(DIHE)=3.330 E(IMPR)=2.987 E(VDW )=43.439 E(ELEC)=100.703 | | E(HARM)=23.327 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=1.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10591.142 E(kin)=3398.071 temperature=190.538 | | Etotal =-13989.213 grad(E)=21.326 E(BOND)=1264.924 E(ANGL)=881.987 | | E(DIHE)=877.830 E(IMPR)=81.590 E(VDW )=829.769 E(ELEC)=-19007.280 | | E(HARM)=1047.865 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=26.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=674.636 E(kin)=287.199 temperature=16.104 | | Etotal =505.908 grad(E)=1.881 E(BOND)=137.694 E(ANGL)=121.734 | | E(DIHE)=9.350 E(IMPR)=10.452 E(VDW )=45.952 E(ELEC)=97.962 | | E(HARM)=318.465 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=2.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10278.401 E(kin)=3634.480 temperature=203.795 | | Etotal =-13912.881 grad(E)=20.905 E(BOND)=1289.071 E(ANGL)=856.742 | | E(DIHE)=881.807 E(IMPR)=79.800 E(VDW )=789.669 E(ELEC)=-18983.421 | | E(HARM)=1129.452 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=37.181 | | 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)=-10331.222 E(kin)=3566.559 temperature=199.986 | | Etotal =-13897.782 grad(E)=21.703 E(BOND)=1293.287 E(ANGL)=916.287 | | E(DIHE)=872.378 E(IMPR)=81.491 E(VDW )=856.803 E(ELEC)=-19015.754 | | E(HARM)=1059.034 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=31.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.458 E(kin)=140.687 temperature=7.889 | | Etotal =139.532 grad(E)=1.312 E(BOND)=94.198 E(ANGL)=67.425 | | E(DIHE)=2.730 E(IMPR)=4.196 E(VDW )=39.083 E(ELEC)=73.037 | | E(HARM)=37.433 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=2.469 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10504.502 E(kin)=3454.234 temperature=193.688 | | Etotal =-13958.736 grad(E)=21.451 E(BOND)=1274.379 E(ANGL)=893.421 | | E(DIHE)=876.013 E(IMPR)=81.557 E(VDW )=838.780 E(ELEC)=-19010.104 | | E(HARM)=1051.588 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=28.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=564.593 E(kin)=260.566 temperature=14.611 | | Etotal =423.055 grad(E)=1.722 E(BOND)=125.604 E(ANGL)=107.964 | | E(DIHE)=8.208 E(IMPR)=8.871 E(VDW )=45.599 E(ELEC)=90.509 | | E(HARM)=260.975 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=3.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10281.251 E(kin)=3530.810 temperature=197.981 | | Etotal =-13812.061 grad(E)=21.713 E(BOND)=1362.959 E(ANGL)=800.497 | | E(DIHE)=897.874 E(IMPR)=71.370 E(VDW )=914.066 E(ELEC)=-18869.694 | | E(HARM)=970.531 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=32.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10266.433 E(kin)=3567.330 temperature=200.029 | | Etotal =-13833.764 grad(E)=21.840 E(BOND)=1296.906 E(ANGL)=889.714 | | E(DIHE)=889.340 E(IMPR)=79.176 E(VDW )=841.750 E(ELEC)=-18944.924 | | E(HARM)=1079.117 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=26.607 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.027 E(kin)=98.777 temperature=5.539 | | Etotal =94.644 grad(E)=0.761 E(BOND)=73.522 E(ANGL)=51.783 | | E(DIHE)=6.825 E(IMPR)=3.544 E(VDW )=29.891 E(ELEC)=35.427 | | E(HARM)=61.126 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10444.985 E(kin)=3482.508 temperature=195.273 | | Etotal =-13927.493 grad(E)=21.549 E(BOND)=1280.010 E(ANGL)=892.494 | | E(DIHE)=879.344 E(IMPR)=80.962 E(VDW )=839.523 E(ELEC)=-18993.809 | | E(HARM)=1058.470 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=28.023 | | 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 200 steps ----------------------- | E(kin)+E(total)=499.773 E(kin)=236.133 temperature=13.241 | | Etotal =373.363 grad(E)=1.548 E(BOND)=115.233 E(ANGL)=97.032 | | E(DIHE)=9.771 E(IMPR)=7.952 E(VDW )=42.243 E(ELEC)=85.172 | | E(HARM)=228.379 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=4.274 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60420 -0.27813 -16.68010 velocity [A/ps] : 0.03974 0.00841 -0.01641 ang. mom. [amu A/ps] : 67125.46269 146003.08927 -67126.80292 kin. ener. [Kcal/mol] : 0.68611 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60420 -0.27813 -16.68010 velocity [A/ps] : 0.00107 0.02107 0.01706 ang. mom. [amu A/ps] : -24322.88602-266336.31346 -32737.90433 kin. ener. [Kcal/mol] : 0.26310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60420 -0.27813 -16.68010 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)=-9465.488 E(kin)=5317.104 temperature=298.143 | | Etotal =-14782.591 grad(E)=21.316 E(BOND)=1362.959 E(ANGL)=800.497 | | E(DIHE)=897.874 E(IMPR)=71.370 E(VDW )=914.066 E(ELEC)=-18869.694 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=32.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6680.692 E(kin)=5189.788 temperature=291.005 | | Etotal =-11870.480 grad(E)=28.828 E(BOND)=2063.162 E(ANGL)=1341.929 | | E(DIHE)=872.794 E(IMPR)=111.075 E(VDW )=729.687 E(ELEC)=-18690.247 | | E(HARM)=1645.851 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=41.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7797.784 E(kin)=4896.550 temperature=274.562 | | Etotal =-12694.333 grad(E)=26.851 E(BOND)=1813.674 E(ANGL)=1198.412 | | E(DIHE)=882.779 E(IMPR)=89.232 E(VDW )=843.811 E(ELEC)=-18839.026 | | E(HARM)=1273.397 E(CDIH)=10.349 E(NCS )=0.000 E(NOE )=33.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=917.321 E(kin)=254.278 temperature=14.258 | | Etotal =780.895 grad(E)=1.713 E(BOND)=151.484 E(ANGL)=138.831 | | E(DIHE)=7.058 E(IMPR)=11.266 E(VDW )=89.946 E(ELEC)=85.720 | | E(HARM)=575.348 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=3.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6755.295 E(kin)=5283.641 temperature=296.267 | | Etotal =-12038.937 grad(E)=29.486 E(BOND)=1953.349 E(ANGL)=1429.702 | | E(DIHE)=868.638 E(IMPR)=104.505 E(VDW )=925.813 E(ELEC)=-18874.555 | | E(HARM)=1515.896 E(CDIH)=7.697 E(NCS )=0.000 E(NOE )=30.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6693.442 E(kin)=5367.116 temperature=300.948 | | Etotal =-12060.559 grad(E)=28.373 E(BOND)=1959.788 E(ANGL)=1352.719 | | E(DIHE)=870.609 E(IMPR)=114.384 E(VDW )=806.278 E(ELEC)=-18730.704 | | E(HARM)=1518.203 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=37.905 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.229 E(kin)=123.922 temperature=6.949 | | Etotal =125.791 grad(E)=0.993 E(BOND)=69.635 E(ANGL)=79.321 | | E(DIHE)=3.015 E(IMPR)=3.589 E(VDW )=56.925 E(ELEC)=96.053 | | E(HARM)=36.297 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=2.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7245.613 E(kin)=5131.833 temperature=287.755 | | Etotal =-12377.446 grad(E)=27.612 E(BOND)=1886.731 E(ANGL)=1275.566 | | E(DIHE)=876.694 E(IMPR)=101.808 E(VDW )=825.044 E(ELEC)=-18784.865 | | E(HARM)=1395.800 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=35.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=852.042 E(kin)=308.813 temperature=17.316 | | Etotal =642.828 grad(E)=1.593 E(BOND)=138.692 E(ANGL)=136.878 | | E(DIHE)=8.153 E(IMPR)=15.101 E(VDW )=77.573 E(ELEC)=105.927 | | E(HARM)=425.622 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=4.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6853.192 E(kin)=5325.632 temperature=298.622 | | Etotal =-12178.825 grad(E)=27.985 E(BOND)=1903.713 E(ANGL)=1275.987 | | E(DIHE)=890.253 E(IMPR)=94.156 E(VDW )=813.681 E(ELEC)=-18693.357 | | E(HARM)=1494.270 E(CDIH)=13.686 E(NCS )=0.000 E(NOE )=28.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6850.988 E(kin)=5364.708 temperature=300.813 | | Etotal =-12215.696 grad(E)=28.106 E(BOND)=1937.234 E(ANGL)=1304.759 | | E(DIHE)=875.964 E(IMPR)=96.245 E(VDW )=880.892 E(ELEC)=-18795.459 | | E(HARM)=1441.143 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=31.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.176 E(kin)=101.348 temperature=5.683 | | Etotal =105.223 grad(E)=0.817 E(BOND)=56.546 E(ANGL)=67.257 | | E(DIHE)=8.914 E(IMPR)=3.201 E(VDW )=56.081 E(ELEC)=62.575 | | E(HARM)=30.272 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=2.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7114.071 E(kin)=5209.458 temperature=292.107 | | Etotal =-12323.529 grad(E)=27.777 E(BOND)=1903.565 E(ANGL)=1285.297 | | E(DIHE)=876.450 E(IMPR)=99.954 E(VDW )=843.660 E(ELEC)=-18788.396 | | E(HARM)=1410.915 E(CDIH)=10.980 E(NCS )=0.000 E(NOE )=34.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=720.786 E(kin)=281.162 temperature=15.765 | | Etotal =533.844 grad(E)=1.403 E(BOND)=120.234 E(ANGL)=119.112 | | E(DIHE)=8.422 E(IMPR)=12.741 E(VDW )=75.850 E(ELEC)=93.864 | | E(HARM)=348.614 E(CDIH)=2.824 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 | ------------------------------------------------------------------------------- NBONDS: found 573690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6810.640 E(kin)=5418.613 temperature=303.835 | | Etotal =-12229.254 grad(E)=27.483 E(BOND)=1912.013 E(ANGL)=1258.458 | | E(DIHE)=907.639 E(IMPR)=91.014 E(VDW )=910.221 E(ELEC)=-18729.502 | | E(HARM)=1368.827 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=45.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6793.821 E(kin)=5346.543 temperature=299.794 | | Etotal =-12140.364 grad(E)=28.126 E(BOND)=1944.919 E(ANGL)=1303.061 | | E(DIHE)=901.342 E(IMPR)=99.474 E(VDW )=819.558 E(ELEC)=-18720.870 | | E(HARM)=1469.370 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=32.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.834 E(kin)=85.288 temperature=4.782 | | Etotal =87.087 grad(E)=0.734 E(BOND)=40.819 E(ANGL)=52.841 | | E(DIHE)=4.793 E(IMPR)=4.661 E(VDW )=36.929 E(ELEC)=19.825 | | E(HARM)=51.850 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=4.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7034.009 E(kin)=5243.729 temperature=294.029 | | Etotal =-12277.738 grad(E)=27.864 E(BOND)=1913.904 E(ANGL)=1289.738 | | E(DIHE)=882.673 E(IMPR)=99.834 E(VDW )=837.635 E(ELEC)=-18771.515 | | E(HARM)=1425.528 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=33.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=639.623 E(kin)=254.226 temperature=14.255 | | Etotal =471.093 grad(E)=1.279 E(BOND)=107.608 E(ANGL)=106.761 | | E(DIHE)=13.233 E(IMPR)=11.279 E(VDW )=69.027 E(ELEC)=86.955 | | E(HARM)=304.075 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=4.420 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60478 -0.27575 -16.68009 velocity [A/ps] : 0.00561 -0.03539 0.02782 ang. mom. [amu A/ps] :-177604.55305 105428.24946-437991.13442 kin. ener. [Kcal/mol] : 0.73573 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60478 -0.27575 -16.68009 velocity [A/ps] : 0.01202 -0.01537 0.01088 ang. mom. [amu A/ps] :-117306.52349-235987.45126 -83795.75547 kin. ener. [Kcal/mol] : 0.17845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60478 -0.27575 -16.68009 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)=-6516.421 E(kin)=7081.660 temperature=397.087 | | Etotal =-13598.081 grad(E)=27.016 E(BOND)=1912.013 E(ANGL)=1258.458 | | E(DIHE)=907.639 E(IMPR)=91.014 E(VDW )=910.221 E(ELEC)=-18729.502 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=45.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3086.799 E(kin)=6989.842 temperature=391.938 | | Etotal =-10076.641 grad(E)=33.818 E(BOND)=2626.311 E(ANGL)=1853.533 | | E(DIHE)=884.425 E(IMPR)=125.487 E(VDW )=723.456 E(ELEC)=-18373.056 | | E(HARM)=2040.640 E(CDIH)=9.930 E(NCS )=0.000 E(NOE )=32.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4550.990 E(kin)=6573.786 temperature=368.609 | | Etotal =-11124.777 grad(E)=31.713 E(BOND)=2358.888 E(ANGL)=1647.732 | | E(DIHE)=898.072 E(IMPR)=114.373 E(VDW )=830.709 E(ELEC)=-18610.989 | | E(HARM)=1588.015 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=36.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1152.005 E(kin)=281.689 temperature=15.795 | | Etotal =1025.665 grad(E)=1.729 E(BOND)=171.694 E(ANGL)=159.277 | | E(DIHE)=7.312 E(IMPR)=9.320 E(VDW )=80.559 E(ELEC)=116.538 | | E(HARM)=724.777 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=3.122 | | 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 575127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3120.053 E(kin)=7027.288 temperature=394.038 | | Etotal =-10147.341 grad(E)=34.437 E(BOND)=2588.437 E(ANGL)=1926.194 | | E(DIHE)=875.156 E(IMPR)=104.600 E(VDW )=907.636 E(ELEC)=-18463.470 | | E(HARM)=1856.578 E(CDIH)=14.366 E(NCS )=0.000 E(NOE )=43.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3137.355 E(kin)=7141.347 temperature=400.433 | | Etotal =-10278.702 grad(E)=33.413 E(BOND)=2558.797 E(ANGL)=1806.303 | | E(DIHE)=878.733 E(IMPR)=121.357 E(VDW )=797.187 E(ELEC)=-18347.627 | | E(HARM)=1852.701 E(CDIH)=13.902 E(NCS )=0.000 E(NOE )=39.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.292 E(kin)=110.722 temperature=6.208 | | Etotal =111.576 grad(E)=0.828 E(BOND)=55.559 E(ANGL)=90.177 | | E(DIHE)=4.856 E(IMPR)=8.088 E(VDW )=73.014 E(ELEC)=59.424 | | E(HARM)=44.197 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3844.173 E(kin)=6857.567 temperature=384.521 | | Etotal =-10701.739 grad(E)=32.563 E(BOND)=2458.843 E(ANGL)=1727.017 | | E(DIHE)=888.402 E(IMPR)=117.865 E(VDW )=813.948 E(ELEC)=-18479.308 | | E(HARM)=1720.358 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=38.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1078.751 E(kin)=355.437 temperature=19.930 | | Etotal =843.315 grad(E)=1.600 E(BOND)=162.092 E(ANGL)=151.778 | | E(DIHE)=11.490 E(IMPR)=9.399 E(VDW )=78.685 E(ELEC)=160.922 | | E(HARM)=530.228 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=4.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3238.296 E(kin)=7117.302 temperature=399.085 | | Etotal =-10355.598 grad(E)=33.165 E(BOND)=2556.520 E(ANGL)=1738.651 | | E(DIHE)=887.858 E(IMPR)=114.238 E(VDW )=867.892 E(ELEC)=-18347.413 | | E(HARM)=1757.490 E(CDIH)=18.257 E(NCS )=0.000 E(NOE )=50.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3224.622 E(kin)=7152.243 temperature=401.044 | | Etotal =-10376.865 grad(E)=33.338 E(BOND)=2553.630 E(ANGL)=1782.130 | | E(DIHE)=886.646 E(IMPR)=108.937 E(VDW )=861.175 E(ELEC)=-18408.069 | | E(HARM)=1783.691 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=42.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.408 E(kin)=89.540 temperature=5.021 | | Etotal =93.144 grad(E)=0.618 E(BOND)=60.295 E(ANGL)=64.763 | | E(DIHE)=5.913 E(IMPR)=4.910 E(VDW )=25.793 E(ELEC)=61.628 | | E(HARM)=49.334 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=5.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3637.656 E(kin)=6955.792 temperature=390.029 | | Etotal =-10593.448 grad(E)=32.821 E(BOND)=2490.438 E(ANGL)=1745.388 | | E(DIHE)=887.817 E(IMPR)=114.889 E(VDW )=829.691 E(ELEC)=-18455.562 | | E(HARM)=1741.469 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=39.433 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=928.526 E(kin)=325.872 temperature=18.272 | | Etotal =707.436 grad(E)=1.403 E(BOND)=143.959 E(ANGL)=132.026 | | E(DIHE)=10.018 E(IMPR)=9.200 E(VDW )=69.606 E(ELEC)=140.206 | | E(HARM)=434.892 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=5.142 | | 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 574214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3209.929 E(kin)=7230.295 temperature=405.421 | | Etotal =-10440.224 grad(E)=33.046 E(BOND)=2466.665 E(ANGL)=1721.026 | | E(DIHE)=908.351 E(IMPR)=104.501 E(VDW )=858.910 E(ELEC)=-18279.838 | | E(HARM)=1721.886 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=47.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3188.048 E(kin)=7133.910 temperature=400.016 | | Etotal =-10321.959 grad(E)=33.350 E(BOND)=2548.447 E(ANGL)=1766.560 | | E(DIHE)=899.713 E(IMPR)=114.079 E(VDW )=839.729 E(ELEC)=-18364.979 | | E(HARM)=1821.885 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=40.773 | | 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)=21.455 E(kin)=77.646 temperature=4.354 | | Etotal =79.290 grad(E)=0.581 E(BOND)=57.610 E(ANGL)=46.059 | | E(DIHE)=4.083 E(IMPR)=5.067 E(VDW )=22.045 E(ELEC)=42.259 | | E(HARM)=42.450 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3525.254 E(kin)=7000.322 temperature=392.526 | | Etotal =-10525.575 grad(E)=32.954 E(BOND)=2504.940 E(ANGL)=1750.681 | | E(DIHE)=890.791 E(IMPR)=114.686 E(VDW )=832.200 E(ELEC)=-18432.916 | | E(HARM)=1761.573 E(CDIH)=12.700 E(NCS )=0.000 E(NOE )=39.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=827.429 E(kin)=295.127 temperature=16.549 | | Etotal =625.093 grad(E)=1.270 E(BOND)=130.399 E(ANGL)=116.994 | | E(DIHE)=10.294 E(IMPR)=8.368 E(VDW )=61.434 E(ELEC)=129.338 | | E(HARM)=378.828 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59781 -0.27373 -16.68160 velocity [A/ps] : -0.01012 -0.02805 0.05549 ang. mom. [amu A/ps] :-201119.03183 84978.99974-431043.65538 kin. ener. [Kcal/mol] : 1.41859 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59781 -0.27373 -16.68160 velocity [A/ps] : -0.06120 -0.03963 0.03871 ang. mom. [amu A/ps] : -47885.39574 74313.94507 -62101.52285 kin. ener. [Kcal/mol] : 2.43633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59781 -0.27373 -16.68160 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)=-3215.333 E(kin)=8946.776 temperature=501.668 | | Etotal =-12162.109 grad(E)=32.579 E(BOND)=2466.665 E(ANGL)=1721.026 | | E(DIHE)=908.351 E(IMPR)=104.501 E(VDW )=858.910 E(ELEC)=-18279.838 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=47.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=566.199 E(kin)=8657.443 temperature=485.445 | | Etotal =-8091.244 grad(E)=38.904 E(BOND)=3287.850 E(ANGL)=2259.862 | | E(DIHE)=884.924 E(IMPR)=141.504 E(VDW )=685.527 E(ELEC)=-17966.912 | | E(HARM)=2558.973 E(CDIH)=11.579 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1146.263 E(kin)=8293.745 temperature=465.051 | | Etotal =-9440.008 grad(E)=36.409 E(BOND)=2943.408 E(ANGL)=2068.545 | | E(DIHE)=895.664 E(IMPR)=123.641 E(VDW )=811.439 E(ELEC)=-18189.177 | | E(HARM)=1848.010 E(CDIH)=15.596 E(NCS )=0.000 E(NOE )=42.866 | | 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 50 steps ----------------------- | E(kin)+E(total)=1288.201 E(kin)=285.449 temperature=16.006 | | Etotal =1194.847 grad(E)=1.543 E(BOND)=196.885 E(ANGL)=164.170 | | E(DIHE)=8.074 E(IMPR)=10.567 E(VDW )=109.340 E(ELEC)=154.316 | | E(HARM)=850.647 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=7.452 | | 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 576324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=384.813 E(kin)=8900.467 temperature=499.072 | | Etotal =-8515.653 grad(E)=38.625 E(BOND)=3251.322 E(ANGL)=2339.703 | | E(DIHE)=869.510 E(IMPR)=128.496 E(VDW )=836.811 E(ELEC)=-18104.973 | | E(HARM)=2092.565 E(CDIH)=17.007 E(NCS )=0.000 E(NOE )=53.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=511.088 E(kin)=8952.431 temperature=501.985 | | Etotal =-8441.344 grad(E)=38.205 E(BOND)=3213.929 E(ANGL)=2269.949 | | E(DIHE)=879.527 E(IMPR)=137.484 E(VDW )=774.783 E(ELEC)=-18002.918 | | E(HARM)=2220.401 E(CDIH)=14.904 E(NCS )=0.000 E(NOE )=50.597 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.307 E(kin)=84.576 temperature=4.742 | | Etotal =129.431 grad(E)=0.396 E(BOND)=84.957 E(ANGL)=57.557 | | E(DIHE)=4.767 E(IMPR)=5.949 E(VDW )=52.511 E(ELEC)=50.802 | | E(HARM)=129.544 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=7.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-317.588 E(kin)=8623.088 temperature=483.518 | | Etotal =-8940.676 grad(E)=37.307 E(BOND)=3078.668 E(ANGL)=2169.247 | | E(DIHE)=887.595 E(IMPR)=130.563 E(VDW )=793.111 E(ELEC)=-18096.048 | | E(HARM)=2034.206 E(CDIH)=15.250 E(NCS )=0.000 E(NOE )=46.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1233.317 E(kin)=390.876 temperature=21.917 | | Etotal =985.666 grad(E)=1.441 E(BOND)=203.189 E(ANGL)=158.975 | | E(DIHE)=10.443 E(IMPR)=11.019 E(VDW )=87.705 E(ELEC)=147.886 | | E(HARM)=636.286 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=8.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=416.761 E(kin)=8836.873 temperature=495.506 | | Etotal =-8420.113 grad(E)=38.090 E(BOND)=3172.753 E(ANGL)=2252.380 | | E(DIHE)=892.669 E(IMPR)=127.369 E(VDW )=761.155 E(ELEC)=-17851.446 | | E(HARM)=2164.921 E(CDIH)=19.587 E(NCS )=0.000 E(NOE )=40.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=360.173 E(kin)=8908.978 temperature=499.549 | | Etotal =-8548.805 grad(E)=37.981 E(BOND)=3154.128 E(ANGL)=2222.699 | | E(DIHE)=873.397 E(IMPR)=124.280 E(VDW )=811.279 E(ELEC)=-17942.298 | | E(HARM)=2144.070 E(CDIH)=16.337 E(NCS )=0.000 E(NOE )=47.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.293 E(kin)=66.268 temperature=3.716 | | Etotal =72.103 grad(E)=0.342 E(BOND)=61.354 E(ANGL)=51.312 | | E(DIHE)=7.627 E(IMPR)=5.035 E(VDW )=42.884 E(ELEC)=73.619 | | E(HARM)=15.309 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-91.667 E(kin)=8718.385 temperature=488.862 | | Etotal =-8810.052 grad(E)=37.532 E(BOND)=3103.822 E(ANGL)=2187.064 | | E(DIHE)=882.862 E(IMPR)=128.469 E(VDW )=799.167 E(ELEC)=-18044.798 | | E(HARM)=2070.827 E(CDIH)=15.612 E(NCS )=0.000 E(NOE )=46.922 | | 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 150 steps ----------------------- | E(kin)+E(total)=1056.547 E(kin)=348.543 temperature=19.544 | | Etotal =826.771 grad(E)=1.234 E(BOND)=173.332 E(ANGL)=135.504 | | E(DIHE)=11.700 E(IMPR)=9.908 E(VDW )=76.253 E(ELEC)=147.105 | | E(HARM)=522.175 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=7.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=333.275 E(kin)=8963.452 temperature=502.603 | | Etotal =-8630.177 grad(E)=37.784 E(BOND)=3082.586 E(ANGL)=2192.785 | | E(DIHE)=904.033 E(IMPR)=129.574 E(VDW )=844.364 E(ELEC)=-17910.033 | | E(HARM)=2072.892 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=39.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=367.001 E(kin)=8934.168 temperature=500.961 | | Etotal =-8567.168 grad(E)=37.971 E(BOND)=3160.540 E(ANGL)=2205.757 | | E(DIHE)=894.489 E(IMPR)=129.416 E(VDW )=775.159 E(ELEC)=-17952.308 | | E(HARM)=2160.551 E(CDIH)=16.917 E(NCS )=0.000 E(NOE )=42.310 | | 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)=49.510 E(kin)=55.095 temperature=3.089 | | Etotal =67.390 grad(E)=0.246 E(BOND)=55.396 E(ANGL)=31.801 | | E(DIHE)=4.549 E(IMPR)=2.676 E(VDW )=32.800 E(ELEC)=63.323 | | E(HARM)=34.790 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=23.000 E(kin)=8772.331 temperature=491.887 | | Etotal =-8749.331 grad(E)=37.642 E(BOND)=3118.001 E(ANGL)=2191.737 | | E(DIHE)=885.769 E(IMPR)=128.706 E(VDW )=793.165 E(ELEC)=-18021.675 | | E(HARM)=2093.258 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=45.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=936.631 E(kin)=317.177 temperature=17.785 | | Etotal =724.472 grad(E)=1.093 E(BOND)=154.607 E(ANGL)=118.698 | | E(DIHE)=11.541 E(IMPR)=8.694 E(VDW )=68.833 E(ELEC)=137.245 | | E(HARM)=454.216 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=7.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.07077 0.00475 0.00585 ang. mom. [amu A/ps] : 310269.80331 -42502.40266-290219.00915 kin. ener. [Kcal/mol] : 1.81096 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.03613 0.00123 0.00805 ang. mom. [amu A/ps] : 27801.15610-309123.48904-377115.12191 kin. ener. [Kcal/mol] : 0.49044 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 15071 exclusions, 5050 interactions(1-4) and 10021 GB exclusions NBONDS: found 574909 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)=41.033 E(kin)=8936.035 temperature=501.066 | | Etotal =-8895.002 grad(E)=37.272 E(BOND)=3082.586 E(ANGL)=2192.785 | | E(DIHE)=2712.100 E(IMPR)=129.574 E(VDW )=844.364 E(ELEC)=-17910.033 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=39.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-300.134 E(kin)=9026.666 temperature=506.148 | | Etotal =-9326.799 grad(E)=36.748 E(BOND)=2949.748 E(ANGL)=2481.840 | | E(DIHE)=2268.085 E(IMPR)=154.346 E(VDW )=738.454 E(ELEC)=-17999.997 | | E(HARM)=0.000 E(CDIH)=20.588 E(NCS )=0.000 E(NOE )=60.137 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-53.541 E(kin)=8961.152 temperature=502.474 | | Etotal =-9014.693 grad(E)=36.851 E(BOND)=2983.356 E(ANGL)=2386.457 | | E(DIHE)=2453.289 E(IMPR)=152.845 E(VDW )=856.027 E(ELEC)=-17921.997 | | E(HARM)=0.000 E(CDIH)=21.166 E(NCS )=0.000 E(NOE )=54.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.021 E(kin)=92.843 temperature=5.206 | | Etotal =150.595 grad(E)=0.276 E(BOND)=56.940 E(ANGL)=86.569 | | E(DIHE)=127.186 E(IMPR)=11.859 E(VDW )=83.170 E(ELEC)=54.418 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=9.544 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-878.458 E(kin)=8868.651 temperature=497.288 | | Etotal =-9747.109 grad(E)=36.710 E(BOND)=2828.622 E(ANGL)=2554.491 | | E(DIHE)=2100.712 E(IMPR)=187.567 E(VDW )=671.539 E(ELEC)=-18180.350 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=74.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-692.233 E(kin)=8984.923 temperature=503.807 | | Etotal =-9677.155 grad(E)=36.250 E(BOND)=2884.618 E(ANGL)=2477.250 | | E(DIHE)=2136.717 E(IMPR)=179.850 E(VDW )=623.121 E(ELEC)=-18068.282 | | E(HARM)=0.000 E(CDIH)=21.305 E(NCS )=0.000 E(NOE )=68.265 | | 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)=164.462 E(kin)=78.853 temperature=4.421 | | Etotal =138.961 grad(E)=0.416 E(BOND)=50.131 E(ANGL)=63.397 | | E(DIHE)=54.594 E(IMPR)=13.182 E(VDW )=53.924 E(ELEC)=77.399 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=9.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-372.887 E(kin)=8973.037 temperature=503.141 | | Etotal =-9345.924 grad(E)=36.550 E(BOND)=2933.987 E(ANGL)=2431.854 | | E(DIHE)=2295.003 E(IMPR)=166.348 E(VDW )=739.574 E(ELEC)=-17995.139 | | E(HARM)=0.000 E(CDIH)=21.235 E(NCS )=0.000 E(NOE )=61.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=345.771 E(kin)=86.948 temperature=4.875 | | Etotal =361.537 grad(E)=0.463 E(BOND)=72.904 E(ANGL)=88.417 | | E(DIHE)=186.099 E(IMPR)=18.426 E(VDW )=135.919 E(ELEC)=99.125 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=12.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1144.082 E(kin)=8992.373 temperature=504.225 | | Etotal =-10136.454 grad(E)=35.987 E(BOND)=2776.090 E(ANGL)=2473.083 | | E(DIHE)=2061.432 E(IMPR)=183.989 E(VDW )=612.956 E(ELEC)=-18342.898 | | E(HARM)=0.000 E(CDIH)=15.777 E(NCS )=0.000 E(NOE )=83.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1020.181 E(kin)=8952.969 temperature=502.016 | | Etotal =-9973.150 grad(E)=35.886 E(BOND)=2837.678 E(ANGL)=2493.598 | | E(DIHE)=2073.666 E(IMPR)=187.496 E(VDW )=668.266 E(ELEC)=-18333.489 | | E(HARM)=0.000 E(CDIH)=19.604 E(NCS )=0.000 E(NOE )=80.030 | | 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)=68.600 E(kin)=71.508 temperature=4.010 | | Etotal =100.531 grad(E)=0.475 E(BOND)=53.511 E(ANGL)=64.949 | | E(DIHE)=15.823 E(IMPR)=5.643 E(VDW )=47.791 E(ELEC)=44.622 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-588.651 E(kin)=8966.348 temperature=502.766 | | Etotal =-9554.999 grad(E)=36.329 E(BOND)=2901.884 E(ANGL)=2452.435 | | E(DIHE)=2221.224 E(IMPR)=173.397 E(VDW )=715.805 E(ELEC)=-18107.922 | | E(HARM)=0.000 E(CDIH)=20.692 E(NCS )=0.000 E(NOE )=67.486 | | 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 150 steps ----------------------- | E(kin)+E(total)=417.591 E(kin)=82.668 temperature=4.635 | | Etotal =421.821 grad(E)=0.563 E(BOND)=80.987 E(ANGL)=86.400 | | E(DIHE)=184.550 E(IMPR)=18.340 E(VDW )=119.194 E(ELEC)=180.705 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=13.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1448.426 E(kin)=9011.028 temperature=505.271 | | Etotal =-10459.454 grad(E)=35.232 E(BOND)=2742.650 E(ANGL)=2489.272 | | E(DIHE)=1967.673 E(IMPR)=219.467 E(VDW )=640.464 E(ELEC)=-18628.841 | | E(HARM)=0.000 E(CDIH)=14.109 E(NCS )=0.000 E(NOE )=95.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1307.154 E(kin)=8953.622 temperature=502.052 | | Etotal =-10260.776 grad(E)=35.634 E(BOND)=2804.236 E(ANGL)=2491.485 | | E(DIHE)=2007.624 E(IMPR)=195.371 E(VDW )=636.855 E(ELEC)=-18507.768 | | E(HARM)=0.000 E(CDIH)=21.073 E(NCS )=0.000 E(NOE )=90.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.461 E(kin)=70.449 temperature=3.950 | | Etotal =122.287 grad(E)=0.502 E(BOND)=49.586 E(ANGL)=71.753 | | E(DIHE)=31.021 E(IMPR)=10.182 E(VDW )=34.918 E(ELEC)=73.757 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=6.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-768.277 E(kin)=8963.167 temperature=502.587 | | Etotal =-9731.444 grad(E)=36.155 E(BOND)=2877.472 E(ANGL)=2462.198 | | E(DIHE)=2167.824 E(IMPR)=178.891 E(VDW )=696.067 E(ELEC)=-18207.884 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=73.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=479.488 E(kin)=79.979 temperature=4.485 | | Etotal =480.194 grad(E)=0.625 E(BOND)=85.567 E(ANGL)=84.687 | | E(DIHE)=185.309 E(IMPR)=19.202 E(VDW )=110.131 E(ELEC)=236.279 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=15.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1866.513 E(kin)=8994.398 temperature=504.339 | | Etotal =-10860.911 grad(E)=34.583 E(BOND)=2663.704 E(ANGL)=2454.675 | | E(DIHE)=1952.458 E(IMPR)=211.631 E(VDW )=586.832 E(ELEC)=-18854.265 | | E(HARM)=0.000 E(CDIH)=31.064 E(NCS )=0.000 E(NOE )=92.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1661.391 E(kin)=8967.206 temperature=502.814 | | Etotal =-10628.597 grad(E)=35.291 E(BOND)=2759.772 E(ANGL)=2532.817 | | E(DIHE)=1951.230 E(IMPR)=202.446 E(VDW )=624.642 E(ELEC)=-18801.640 | | E(HARM)=0.000 E(CDIH)=19.922 E(NCS )=0.000 E(NOE )=82.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.425 E(kin)=52.273 temperature=2.931 | | Etotal =136.811 grad(E)=0.406 E(BOND)=52.617 E(ANGL)=59.186 | | E(DIHE)=10.026 E(IMPR)=8.726 E(VDW )=21.784 E(ELEC)=98.198 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-946.900 E(kin)=8963.975 temperature=502.633 | | Etotal =-9910.874 grad(E)=35.982 E(BOND)=2853.932 E(ANGL)=2476.322 | | E(DIHE)=2124.505 E(IMPR)=183.602 E(VDW )=681.782 E(ELEC)=-18326.635 | | E(HARM)=0.000 E(CDIH)=20.614 E(NCS )=0.000 E(NOE )=75.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=560.979 E(kin)=75.275 temperature=4.221 | | Etotal =563.022 grad(E)=0.682 E(BOND)=92.885 E(ANGL)=85.065 | | E(DIHE)=187.076 E(IMPR)=19.975 E(VDW )=103.026 E(ELEC)=320.933 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=14.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2053.346 E(kin)=8931.159 temperature=500.793 | | Etotal =-10984.504 grad(E)=34.735 E(BOND)=2717.878 E(ANGL)=2403.487 | | E(DIHE)=1965.863 E(IMPR)=190.840 E(VDW )=729.314 E(ELEC)=-19081.892 | | E(HARM)=0.000 E(CDIH)=15.408 E(NCS )=0.000 E(NOE )=74.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1921.842 E(kin)=8938.572 temperature=501.208 | | Etotal =-10860.414 grad(E)=35.058 E(BOND)=2735.066 E(ANGL)=2464.891 | | E(DIHE)=1960.267 E(IMPR)=193.288 E(VDW )=678.443 E(ELEC)=-18994.437 | | E(HARM)=0.000 E(CDIH)=19.411 E(NCS )=0.000 E(NOE )=82.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.348 E(kin)=62.962 temperature=3.530 | | Etotal =87.657 grad(E)=0.385 E(BOND)=50.519 E(ANGL)=47.044 | | E(DIHE)=12.147 E(IMPR)=5.472 E(VDW )=95.740 E(ELEC)=121.454 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=7.124 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1109.390 E(kin)=8959.741 temperature=502.395 | | Etotal =-10069.131 grad(E)=35.828 E(BOND)=2834.121 E(ANGL)=2474.416 | | E(DIHE)=2097.132 E(IMPR)=185.216 E(VDW )=681.226 E(ELEC)=-18437.935 | | E(HARM)=0.000 E(CDIH)=20.414 E(NCS )=0.000 E(NOE )=76.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=628.227 E(kin)=73.975 temperature=4.148 | | Etotal =625.034 grad(E)=0.729 E(BOND)=97.864 E(ANGL)=80.106 | | E(DIHE)=181.482 E(IMPR)=18.722 E(VDW )=101.855 E(ELEC)=387.594 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=14.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2148.151 E(kin)=8909.889 temperature=499.600 | | Etotal =-11058.040 grad(E)=34.993 E(BOND)=2734.947 E(ANGL)=2473.178 | | E(DIHE)=1947.506 E(IMPR)=208.372 E(VDW )=729.488 E(ELEC)=-19259.785 | | E(HARM)=0.000 E(CDIH)=24.813 E(NCS )=0.000 E(NOE )=83.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2047.859 E(kin)=8929.673 temperature=500.709 | | Etotal =-10977.531 grad(E)=34.973 E(BOND)=2724.185 E(ANGL)=2457.366 | | E(DIHE)=1940.759 E(IMPR)=201.995 E(VDW )=755.554 E(ELEC)=-19163.588 | | E(HARM)=0.000 E(CDIH)=22.808 E(NCS )=0.000 E(NOE )=83.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.842 E(kin)=40.731 temperature=2.284 | | Etotal =65.083 grad(E)=0.161 E(BOND)=33.771 E(ANGL)=49.724 | | E(DIHE)=16.541 E(IMPR)=7.635 E(VDW )=20.016 E(ELEC)=57.613 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1243.457 E(kin)=8955.445 temperature=502.154 | | Etotal =-10198.903 grad(E)=35.706 E(BOND)=2818.416 E(ANGL)=2471.981 | | E(DIHE)=2074.793 E(IMPR)=187.613 E(VDW )=691.844 E(ELEC)=-18541.600 | | E(HARM)=0.000 E(CDIH)=20.756 E(NCS )=0.000 E(NOE )=77.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=668.110 E(kin)=70.981 temperature=3.980 | | Etotal =660.687 grad(E)=0.741 E(BOND)=99.258 E(ANGL)=76.740 | | E(DIHE)=176.816 E(IMPR)=18.527 E(VDW )=98.113 E(ELEC)=440.137 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=13.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2281.718 E(kin)=8939.251 temperature=501.246 | | Etotal =-11220.969 grad(E)=34.547 E(BOND)=2720.417 E(ANGL)=2441.277 | | E(DIHE)=1933.439 E(IMPR)=226.543 E(VDW )=717.812 E(ELEC)=-19368.521 | | E(HARM)=0.000 E(CDIH)=33.346 E(NCS )=0.000 E(NOE )=74.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2211.173 E(kin)=8934.082 temperature=500.957 | | Etotal =-11145.255 grad(E)=34.779 E(BOND)=2702.180 E(ANGL)=2426.462 | | E(DIHE)=1949.831 E(IMPR)=212.722 E(VDW )=731.883 E(ELEC)=-19268.888 | | E(HARM)=0.000 E(CDIH)=20.172 E(NCS )=0.000 E(NOE )=80.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.223 E(kin)=41.929 temperature=2.351 | | Etotal =52.474 grad(E)=0.249 E(BOND)=46.483 E(ANGL)=38.223 | | E(DIHE)=8.639 E(IMPR)=4.932 E(VDW )=17.645 E(ELEC)=33.781 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=6.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1364.422 E(kin)=8952.775 temperature=502.005 | | Etotal =-10317.197 grad(E)=35.590 E(BOND)=2803.886 E(ANGL)=2466.291 | | E(DIHE)=2059.173 E(IMPR)=190.752 E(VDW )=696.849 E(ELEC)=-18632.511 | | E(HARM)=0.000 E(CDIH)=20.683 E(NCS )=0.000 E(NOE )=77.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=702.227 E(kin)=68.397 temperature=3.835 | | Etotal =692.995 grad(E)=0.763 E(BOND)=101.825 E(ANGL)=74.580 | | E(DIHE)=170.508 E(IMPR)=19.296 E(VDW )=92.936 E(ELEC)=476.971 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=13.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2400.583 E(kin)=9014.584 temperature=505.470 | | Etotal =-11415.167 grad(E)=34.421 E(BOND)=2711.699 E(ANGL)=2388.716 | | E(DIHE)=1957.059 E(IMPR)=202.983 E(VDW )=709.764 E(ELEC)=-19479.529 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=73.221 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2290.274 E(kin)=8932.633 temperature=500.875 | | Etotal =-11222.907 grad(E)=34.729 E(BOND)=2704.823 E(ANGL)=2436.613 | | E(DIHE)=1953.210 E(IMPR)=211.541 E(VDW )=725.141 E(ELEC)=-19352.854 | | E(HARM)=0.000 E(CDIH)=20.846 E(NCS )=0.000 E(NOE )=77.772 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.189 E(kin)=52.017 temperature=2.917 | | Etotal =72.240 grad(E)=0.237 E(BOND)=47.248 E(ANGL)=41.414 | | E(DIHE)=10.587 E(IMPR)=8.906 E(VDW )=26.568 E(ELEC)=41.166 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=6.827 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1467.294 E(kin)=8950.537 temperature=501.879 | | Etotal =-10417.831 grad(E)=35.495 E(BOND)=2792.879 E(ANGL)=2462.993 | | E(DIHE)=2047.399 E(IMPR)=193.062 E(VDW )=699.992 E(ELEC)=-18712.549 | | E(HARM)=0.000 E(CDIH)=20.701 E(NCS )=0.000 E(NOE )=77.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=723.267 E(kin)=67.075 temperature=3.761 | | Etotal =713.078 grad(E)=0.772 E(BOND)=102.145 E(ANGL)=72.262 | | E(DIHE)=164.208 E(IMPR)=19.557 E(VDW )=88.515 E(ELEC)=503.647 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=12.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2364.858 E(kin)=8876.022 temperature=497.701 | | Etotal =-11240.880 grad(E)=35.005 E(BOND)=2784.180 E(ANGL)=2413.745 | | E(DIHE)=1934.819 E(IMPR)=214.023 E(VDW )=728.664 E(ELEC)=-19421.121 | | E(HARM)=0.000 E(CDIH)=22.453 E(NCS )=0.000 E(NOE )=82.357 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2431.229 E(kin)=8910.310 temperature=499.624 | | Etotal =-11341.539 grad(E)=34.742 E(BOND)=2691.664 E(ANGL)=2444.158 | | E(DIHE)=1938.940 E(IMPR)=211.859 E(VDW )=719.983 E(ELEC)=-19438.010 | | E(HARM)=0.000 E(CDIH)=19.740 E(NCS )=0.000 E(NOE )=70.128 | | 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)=23.208 E(kin)=49.420 temperature=2.771 | | Etotal =57.816 grad(E)=0.276 E(BOND)=41.418 E(ANGL)=40.795 | | E(DIHE)=9.075 E(IMPR)=6.710 E(VDW )=17.676 E(ELEC)=51.023 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=8.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1563.688 E(kin)=8946.514 temperature=501.654 | | Etotal =-10510.202 grad(E)=35.419 E(BOND)=2782.758 E(ANGL)=2461.110 | | E(DIHE)=2036.553 E(IMPR)=194.941 E(VDW )=701.991 E(ELEC)=-18785.095 | | E(HARM)=0.000 E(CDIH)=20.605 E(NCS )=0.000 E(NOE )=76.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=744.636 E(kin)=66.626 temperature=3.736 | | Etotal =731.271 grad(E)=0.772 E(BOND)=102.391 E(ANGL)=69.985 | | E(DIHE)=159.169 E(IMPR)=19.507 E(VDW )=84.372 E(ELEC)=525.282 | | E(HARM)=0.000 E(CDIH)=5.333 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 649844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2342.384 E(kin)=8917.103 temperature=500.005 | | Etotal =-11259.487 grad(E)=35.237 E(BOND)=2761.708 E(ANGL)=2434.047 | | E(DIHE)=1924.802 E(IMPR)=206.397 E(VDW )=720.653 E(ELEC)=-19400.574 | | E(HARM)=0.000 E(CDIH)=21.089 E(NCS )=0.000 E(NOE )=72.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2361.128 E(kin)=8917.044 temperature=500.001 | | Etotal =-11278.172 grad(E)=34.804 E(BOND)=2703.657 E(ANGL)=2464.472 | | E(DIHE)=1931.116 E(IMPR)=210.031 E(VDW )=717.101 E(ELEC)=-19408.149 | | E(HARM)=0.000 E(CDIH)=22.316 E(NCS )=0.000 E(NOE )=81.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.811 E(kin)=51.092 temperature=2.865 | | Etotal =63.614 grad(E)=0.285 E(BOND)=38.478 E(ANGL)=38.530 | | E(DIHE)=5.381 E(IMPR)=8.341 E(VDW )=26.272 E(ELEC)=55.735 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=6.447 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1636.182 E(kin)=8943.835 temperature=501.503 | | Etotal =-10580.017 grad(E)=35.363 E(BOND)=2775.567 E(ANGL)=2461.415 | | E(DIHE)=2026.968 E(IMPR)=196.313 E(VDW )=703.365 E(ELEC)=-18841.736 | | E(HARM)=0.000 E(CDIH)=20.760 E(NCS )=0.000 E(NOE )=77.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=746.183 E(kin)=65.913 temperature=3.696 | | Etotal =731.610 grad(E)=0.762 E(BOND)=100.908 E(ANGL)=67.739 | | E(DIHE)=154.767 E(IMPR)=19.263 E(VDW )=80.951 E(ELEC)=532.167 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=11.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2491.214 E(kin)=8846.042 temperature=496.020 | | Etotal =-11337.256 grad(E)=35.221 E(BOND)=2765.221 E(ANGL)=2502.814 | | E(DIHE)=1906.076 E(IMPR)=215.728 E(VDW )=565.683 E(ELEC)=-19398.436 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=91.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2443.215 E(kin)=8934.365 temperature=500.972 | | Etotal =-11377.580 grad(E)=34.649 E(BOND)=2682.798 E(ANGL)=2439.762 | | E(DIHE)=1924.722 E(IMPR)=215.058 E(VDW )=627.467 E(ELEC)=-19370.865 | | E(HARM)=0.000 E(CDIH)=21.969 E(NCS )=0.000 E(NOE )=81.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.915 E(kin)=40.660 temperature=2.280 | | Etotal =46.010 grad(E)=0.289 E(BOND)=43.505 E(ANGL)=34.485 | | E(DIHE)=9.990 E(IMPR)=6.316 E(VDW )=39.989 E(ELEC)=42.137 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=7.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1703.435 E(kin)=8943.046 temperature=501.459 | | Etotal =-10646.481 grad(E)=35.304 E(BOND)=2767.836 E(ANGL)=2459.611 | | E(DIHE)=2018.448 E(IMPR)=197.875 E(VDW )=697.040 E(ELEC)=-18885.830 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=77.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=748.487 E(kin)=64.243 temperature=3.602 | | Etotal =734.450 grad(E)=0.760 E(BOND)=100.742 E(ANGL)=65.887 | | E(DIHE)=150.877 E(IMPR)=19.243 E(VDW )=81.119 E(ELEC)=530.224 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=11.727 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2483.973 E(kin)=8833.757 temperature=495.331 | | Etotal =-11317.731 grad(E)=34.969 E(BOND)=2695.751 E(ANGL)=2465.547 | | E(DIHE)=1905.507 E(IMPR)=200.990 E(VDW )=577.640 E(ELEC)=-19275.219 | | E(HARM)=0.000 E(CDIH)=16.712 E(NCS )=0.000 E(NOE )=95.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2434.660 E(kin)=8915.124 temperature=499.894 | | Etotal =-11349.784 grad(E)=34.684 E(BOND)=2683.861 E(ANGL)=2465.244 | | E(DIHE)=1906.765 E(IMPR)=212.778 E(VDW )=650.638 E(ELEC)=-19367.692 | | E(HARM)=0.000 E(CDIH)=20.214 E(NCS )=0.000 E(NOE )=78.408 | | 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)=54.874 E(kin)=63.667 temperature=3.570 | | Etotal =79.688 grad(E)=0.352 E(BOND)=50.708 E(ANGL)=45.176 | | E(DIHE)=7.557 E(IMPR)=4.291 E(VDW )=54.657 E(ELEC)=39.761 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=7.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1759.683 E(kin)=8940.898 temperature=501.339 | | Etotal =-10700.581 grad(E)=35.256 E(BOND)=2761.376 E(ANGL)=2460.044 | | E(DIHE)=2009.857 E(IMPR)=199.022 E(VDW )=693.471 E(ELEC)=-18922.897 | | E(HARM)=0.000 E(CDIH)=20.811 E(NCS )=0.000 E(NOE )=77.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=745.209 E(kin)=64.628 temperature=3.624 | | Etotal =730.434 grad(E)=0.755 E(BOND)=100.334 E(ANGL)=64.548 | | E(DIHE)=147.996 E(IMPR)=18.948 E(VDW )=80.355 E(ELEC)=525.471 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=11.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2361.933 E(kin)=8935.038 temperature=501.010 | | Etotal =-11296.971 grad(E)=34.835 E(BOND)=2702.328 E(ANGL)=2472.057 | | E(DIHE)=1928.263 E(IMPR)=205.645 E(VDW )=601.872 E(ELEC)=-19310.484 | | E(HARM)=0.000 E(CDIH)=24.830 E(NCS )=0.000 E(NOE )=78.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.624 E(kin)=8903.431 temperature=499.238 | | Etotal =-11230.055 grad(E)=34.745 E(BOND)=2680.785 E(ANGL)=2480.905 | | E(DIHE)=1928.478 E(IMPR)=207.477 E(VDW )=580.690 E(ELEC)=-19211.958 | | E(HARM)=0.000 E(CDIH)=24.070 E(NCS )=0.000 E(NOE )=79.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.928 E(kin)=62.473 temperature=3.503 | | Etotal =72.902 grad(E)=0.182 E(BOND)=51.070 E(ANGL)=30.053 | | E(DIHE)=10.384 E(IMPR)=5.437 E(VDW )=13.628 E(ELEC)=80.400 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=11.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1800.179 E(kin)=8938.222 temperature=501.189 | | Etotal =-10738.401 grad(E)=35.220 E(BOND)=2755.620 E(ANGL)=2461.534 | | E(DIHE)=2004.044 E(IMPR)=199.626 E(VDW )=685.415 E(ELEC)=-18943.544 | | E(HARM)=0.000 E(CDIH)=21.044 E(NCS )=0.000 E(NOE )=77.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=733.047 E(kin)=65.195 temperature=3.656 | | Etotal =717.215 grad(E)=0.741 E(BOND)=99.824 E(ANGL)=62.946 | | E(DIHE)=144.171 E(IMPR)=18.445 E(VDW )=82.780 E(ELEC)=512.250 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=11.445 | | 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 676461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2395.954 E(kin)=8876.596 temperature=497.733 | | Etotal =-11272.550 grad(E)=34.692 E(BOND)=2706.382 E(ANGL)=2487.729 | | E(DIHE)=1889.558 E(IMPR)=205.941 E(VDW )=614.613 E(ELEC)=-19283.666 | | E(HARM)=0.000 E(CDIH)=21.599 E(NCS )=0.000 E(NOE )=85.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2449.351 E(kin)=8919.447 temperature=500.136 | | Etotal =-11368.798 grad(E)=34.654 E(BOND)=2680.384 E(ANGL)=2469.370 | | E(DIHE)=1896.188 E(IMPR)=205.343 E(VDW )=562.152 E(ELEC)=-19289.104 | | E(HARM)=0.000 E(CDIH)=24.339 E(NCS )=0.000 E(NOE )=82.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.224 E(kin)=58.162 temperature=3.261 | | Etotal =64.255 grad(E)=0.284 E(BOND)=47.031 E(ANGL)=39.950 | | E(DIHE)=17.919 E(IMPR)=3.961 E(VDW )=36.482 E(ELEC)=48.349 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=6.051 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1843.457 E(kin)=8936.970 temperature=501.119 | | Etotal =-10780.427 grad(E)=35.182 E(BOND)=2750.604 E(ANGL)=2462.057 | | E(DIHE)=1996.853 E(IMPR)=200.007 E(VDW )=677.197 E(ELEC)=-18966.581 | | E(HARM)=0.000 E(CDIH)=21.264 E(NCS )=0.000 E(NOE )=78.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=726.542 E(kin)=64.919 temperature=3.640 | | Etotal =710.709 grad(E)=0.733 E(BOND)=98.996 E(ANGL)=61.711 | | E(DIHE)=141.932 E(IMPR)=17.906 E(VDW )=86.197 E(ELEC)=502.487 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=11.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2641.231 E(kin)=8978.978 temperature=503.474 | | Etotal =-11620.209 grad(E)=34.608 E(BOND)=2668.440 E(ANGL)=2405.256 | | E(DIHE)=1852.841 E(IMPR)=200.264 E(VDW )=597.136 E(ELEC)=-19442.956 | | E(HARM)=0.000 E(CDIH)=17.567 E(NCS )=0.000 E(NOE )=81.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2530.985 E(kin)=8950.976 temperature=501.904 | | Etotal =-11481.961 grad(E)=34.674 E(BOND)=2676.612 E(ANGL)=2457.499 | | E(DIHE)=1864.492 E(IMPR)=197.036 E(VDW )=610.052 E(ELEC)=-19391.131 | | E(HARM)=0.000 E(CDIH)=21.056 E(NCS )=0.000 E(NOE )=82.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.956 E(kin)=51.378 temperature=2.881 | | Etotal =98.165 grad(E)=0.157 E(BOND)=34.104 E(ANGL)=47.340 | | E(DIHE)=10.908 E(IMPR)=4.235 E(VDW )=19.033 E(ELEC)=74.310 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1886.427 E(kin)=8937.846 temperature=501.168 | | Etotal =-10824.273 grad(E)=35.150 E(BOND)=2745.980 E(ANGL)=2461.772 | | E(DIHE)=1988.581 E(IMPR)=199.821 E(VDW )=673.001 E(ELEC)=-18993.116 | | E(HARM)=0.000 E(CDIH)=21.251 E(NCS )=0.000 E(NOE )=78.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=723.263 E(kin)=64.246 temperature=3.602 | | Etotal =709.209 grad(E)=0.722 E(BOND)=97.884 E(ANGL)=60.922 | | E(DIHE)=141.137 E(IMPR)=17.384 E(VDW )=85.160 E(ELEC)=497.613 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=11.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2647.406 E(kin)=8886.277 temperature=498.276 | | Etotal =-11533.682 grad(E)=34.477 E(BOND)=2662.738 E(ANGL)=2447.939 | | E(DIHE)=1882.324 E(IMPR)=186.838 E(VDW )=541.936 E(ELEC)=-19347.596 | | E(HARM)=0.000 E(CDIH)=24.703 E(NCS )=0.000 E(NOE )=67.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2697.834 E(kin)=8913.384 temperature=499.796 | | Etotal =-11611.218 grad(E)=34.570 E(BOND)=2659.231 E(ANGL)=2439.889 | | E(DIHE)=1871.942 E(IMPR)=195.280 E(VDW )=547.269 E(ELEC)=-19427.839 | | E(HARM)=0.000 E(CDIH)=22.022 E(NCS )=0.000 E(NOE )=80.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.200 E(kin)=51.397 temperature=2.882 | | Etotal =65.327 grad(E)=0.207 E(BOND)=45.183 E(ANGL)=30.941 | | E(DIHE)=7.232 E(IMPR)=6.021 E(VDW )=48.108 E(ELEC)=59.925 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=8.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1934.157 E(kin)=8936.407 temperature=501.087 | | Etotal =-10870.564 grad(E)=35.116 E(BOND)=2740.877 E(ANGL)=2460.485 | | E(DIHE)=1981.720 E(IMPR)=199.554 E(VDW )=665.605 E(ELEC)=-19018.688 | | E(HARM)=0.000 E(CDIH)=21.296 E(NCS )=0.000 E(NOE )=78.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=727.250 E(kin)=63.822 temperature=3.579 | | Etotal =712.690 grad(E)=0.715 E(BOND)=97.746 E(ANGL)=59.800 | | E(DIHE)=139.658 E(IMPR)=16.962 E(VDW )=88.527 E(ELEC)=493.687 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=10.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2622.256 E(kin)=8879.844 temperature=497.915 | | Etotal =-11502.100 grad(E)=34.791 E(BOND)=2715.781 E(ANGL)=2409.049 | | E(DIHE)=1848.611 E(IMPR)=191.805 E(VDW )=473.988 E(ELEC)=-19251.990 | | E(HARM)=0.000 E(CDIH)=20.512 E(NCS )=0.000 E(NOE )=90.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2707.121 E(kin)=8915.353 temperature=499.906 | | Etotal =-11622.474 grad(E)=34.605 E(BOND)=2668.885 E(ANGL)=2408.984 | | E(DIHE)=1865.953 E(IMPR)=193.131 E(VDW )=512.688 E(ELEC)=-19373.929 | | E(HARM)=0.000 E(CDIH)=23.399 E(NCS )=0.000 E(NOE )=78.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.445 E(kin)=65.847 temperature=3.692 | | Etotal =86.965 grad(E)=0.189 E(BOND)=41.037 E(ANGL)=41.355 | | E(DIHE)=11.066 E(IMPR)=6.020 E(VDW )=24.349 E(ELEC)=93.963 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=5.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1977.100 E(kin)=8935.237 temperature=501.021 | | Etotal =-10912.337 grad(E)=35.088 E(BOND)=2736.877 E(ANGL)=2457.624 | | E(DIHE)=1975.288 E(IMPR)=199.197 E(VDW )=657.110 E(ELEC)=-19038.423 | | E(HARM)=0.000 E(CDIH)=21.413 E(NCS )=0.000 E(NOE )=78.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=728.754 E(kin)=64.118 temperature=3.595 | | Etotal =713.998 grad(E)=0.706 E(BOND)=96.897 E(ANGL)=60.096 | | E(DIHE)=138.314 E(IMPR)=16.610 E(VDW )=93.067 E(ELEC)=487.133 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=10.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2559.508 E(kin)=8858.835 temperature=496.737 | | Etotal =-11418.343 grad(E)=34.747 E(BOND)=2677.913 E(ANGL)=2462.673 | | E(DIHE)=1866.570 E(IMPR)=204.137 E(VDW )=505.165 E(ELEC)=-19228.171 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=78.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2553.169 E(kin)=8909.088 temperature=499.555 | | Etotal =-11462.257 grad(E)=34.691 E(BOND)=2670.160 E(ANGL)=2473.307 | | E(DIHE)=1856.581 E(IMPR)=206.500 E(VDW )=450.399 E(ELEC)=-19222.262 | | E(HARM)=0.000 E(CDIH)=19.856 E(NCS )=0.000 E(NOE )=83.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.580 E(kin)=49.473 temperature=2.774 | | Etotal =56.398 grad(E)=0.237 E(BOND)=46.725 E(ANGL)=44.060 | | E(DIHE)=10.440 E(IMPR)=6.338 E(VDW )=30.782 E(ELEC)=50.545 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=8.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2007.419 E(kin)=8933.861 temperature=500.944 | | Etotal =-10941.280 grad(E)=35.067 E(BOND)=2733.366 E(ANGL)=2458.449 | | E(DIHE)=1969.040 E(IMPR)=199.581 E(VDW )=646.230 E(ELEC)=-19048.099 | | E(HARM)=0.000 E(CDIH)=21.331 E(NCS )=0.000 E(NOE )=78.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=720.944 E(kin)=63.700 temperature=3.572 | | Etotal =705.839 grad(E)=0.695 E(BOND)=96.082 E(ANGL)=59.463 | | E(DIHE)=137.230 E(IMPR)=16.314 E(VDW )=101.912 E(ELEC)=476.055 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=10.668 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2626.611 E(kin)=8929.645 temperature=500.708 | | Etotal =-11556.256 grad(E)=34.384 E(BOND)=2570.463 E(ANGL)=2484.438 | | E(DIHE)=1859.453 E(IMPR)=194.404 E(VDW )=556.558 E(ELEC)=-19320.693 | | E(HARM)=0.000 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=82.256 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2623.025 E(kin)=8926.042 temperature=500.506 | | Etotal =-11549.067 grad(E)=34.639 E(BOND)=2679.273 E(ANGL)=2454.780 | | E(DIHE)=1857.660 E(IMPR)=203.718 E(VDW )=504.110 E(ELEC)=-19347.690 | | E(HARM)=0.000 E(CDIH)=18.545 E(NCS )=0.000 E(NOE )=80.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.785 E(kin)=51.268 temperature=2.875 | | Etotal =58.882 grad(E)=0.226 E(BOND)=44.174 E(ANGL)=40.705 | | E(DIHE)=4.944 E(IMPR)=6.709 E(VDW )=26.166 E(ELEC)=62.687 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=4.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2038.199 E(kin)=8933.470 temperature=500.922 | | Etotal =-10971.669 grad(E)=35.045 E(BOND)=2730.661 E(ANGL)=2458.266 | | E(DIHE)=1963.471 E(IMPR)=199.788 E(VDW )=639.124 E(ELEC)=-19063.079 | | E(HARM)=0.000 E(CDIH)=21.192 E(NCS )=0.000 E(NOE )=78.907 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=715.453 E(kin)=63.159 temperature=3.541 | | Etotal =700.727 grad(E)=0.686 E(BOND)=94.903 E(ANGL)=58.673 | | E(DIHE)=135.945 E(IMPR)=15.997 E(VDW )=104.213 E(ELEC)=468.782 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=10.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2589.515 E(kin)=8855.325 temperature=496.540 | | Etotal =-11444.840 grad(E)=34.660 E(BOND)=2624.970 E(ANGL)=2495.487 | | E(DIHE)=1841.143 E(IMPR)=201.208 E(VDW )=510.464 E(ELEC)=-19213.840 | | E(HARM)=0.000 E(CDIH)=17.814 E(NCS )=0.000 E(NOE )=77.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.869 E(kin)=8911.561 temperature=499.694 | | Etotal =-11569.430 grad(E)=34.600 E(BOND)=2674.822 E(ANGL)=2440.595 | | E(DIHE)=1851.764 E(IMPR)=194.860 E(VDW )=544.246 E(ELEC)=-19379.973 | | E(HARM)=0.000 E(CDIH)=19.604 E(NCS )=0.000 E(NOE )=84.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.711 E(kin)=63.881 temperature=3.582 | | Etotal =79.779 grad(E)=0.286 E(BOND)=40.764 E(ANGL)=55.066 | | E(DIHE)=12.785 E(IMPR)=4.944 E(VDW )=54.522 E(ELEC)=73.600 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=7.827 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2067.707 E(kin)=8932.427 temperature=500.864 | | Etotal =-11000.134 grad(E)=35.024 E(BOND)=2728.002 E(ANGL)=2457.424 | | E(DIHE)=1958.152 E(IMPR)=199.554 E(VDW )=634.606 E(ELEC)=-19078.169 | | E(HARM)=0.000 E(CDIH)=21.116 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 1050 steps ----------------------- | E(kin)+E(total)=710.652 E(kin)=63.366 temperature=3.553 | | Etotal =695.805 grad(E)=0.679 E(BOND)=93.799 E(ANGL)=58.628 | | E(DIHE)=134.814 E(IMPR)=15.684 E(VDW )=104.370 E(ELEC)=462.714 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=10.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2632.261 E(kin)=8904.484 temperature=499.297 | | Etotal =-11536.745 grad(E)=34.580 E(BOND)=2607.102 E(ANGL)=2418.968 | | E(DIHE)=1855.995 E(IMPR)=199.135 E(VDW )=453.414 E(ELEC)=-19179.548 | | E(HARM)=0.000 E(CDIH)=29.202 E(NCS )=0.000 E(NOE )=78.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2604.941 E(kin)=8923.714 temperature=500.375 | | Etotal =-11528.655 grad(E)=34.603 E(BOND)=2670.317 E(ANGL)=2430.169 | | E(DIHE)=1852.042 E(IMPR)=195.617 E(VDW )=444.701 E(ELEC)=-19228.131 | | E(HARM)=0.000 E(CDIH)=23.653 E(NCS )=0.000 E(NOE )=82.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.929 E(kin)=46.348 temperature=2.599 | | Etotal =52.234 grad(E)=0.152 E(BOND)=41.064 E(ANGL)=34.144 | | E(DIHE)=9.517 E(IMPR)=7.259 E(VDW )=43.915 E(ELEC)=61.491 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=4.119 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2092.127 E(kin)=8932.031 temperature=500.842 | | Etotal =-11024.158 grad(E)=35.005 E(BOND)=2725.380 E(ANGL)=2456.185 | | E(DIHE)=1953.329 E(IMPR)=199.375 E(VDW )=625.974 E(ELEC)=-19084.985 | | E(HARM)=0.000 E(CDIH)=21.231 E(NCS )=0.000 E(NOE )=79.353 | | 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 1100 steps ----------------------- | E(kin)+E(total)=703.310 E(kin)=62.719 temperature=3.517 | | Etotal =688.753 grad(E)=0.670 E(BOND)=92.841 E(ANGL)=58.019 | | E(DIHE)=133.571 E(IMPR)=15.423 E(VDW )=109.774 E(ELEC)=453.343 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=10.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2542.331 E(kin)=8958.268 temperature=502.313 | | Etotal =-11500.598 grad(E)=34.233 E(BOND)=2616.432 E(ANGL)=2467.954 | | E(DIHE)=1878.371 E(IMPR)=185.464 E(VDW )=471.176 E(ELEC)=-19225.309 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=91.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2604.465 E(kin)=8906.439 temperature=499.407 | | Etotal =-11510.904 grad(E)=34.655 E(BOND)=2681.520 E(ANGL)=2427.916 | | E(DIHE)=1884.372 E(IMPR)=195.115 E(VDW )=495.844 E(ELEC)=-19293.732 | | E(HARM)=0.000 E(CDIH)=21.034 E(NCS )=0.000 E(NOE )=77.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.849 E(kin)=38.673 temperature=2.169 | | Etotal =50.250 grad(E)=0.251 E(BOND)=43.161 E(ANGL)=35.382 | | E(DIHE)=9.508 E(IMPR)=5.614 E(VDW )=17.818 E(ELEC)=54.224 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=8.331 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2114.403 E(kin)=8930.918 temperature=500.779 | | Etotal =-11045.321 grad(E)=34.990 E(BOND)=2723.473 E(ANGL)=2454.956 | | E(DIHE)=1950.331 E(IMPR)=199.190 E(VDW )=620.316 E(ELEC)=-19094.061 | | E(HARM)=0.000 E(CDIH)=21.223 E(NCS )=0.000 E(NOE )=79.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=695.763 E(kin)=62.088 temperature=3.481 | | Etotal =680.969 grad(E)=0.661 E(BOND)=91.682 E(ANGL)=57.511 | | E(DIHE)=131.405 E(IMPR)=15.155 E(VDW )=110.655 E(ELEC)=445.561 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=10.173 | | 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 695335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2640.627 E(kin)=8864.592 temperature=497.060 | | Etotal =-11505.219 grad(E)=34.232 E(BOND)=2642.859 E(ANGL)=2483.891 | | E(DIHE)=1866.528 E(IMPR)=193.806 E(VDW )=523.390 E(ELEC)=-19319.972 | | E(HARM)=0.000 E(CDIH)=20.009 E(NCS )=0.000 E(NOE )=84.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2555.326 E(kin)=8926.296 temperature=500.520 | | Etotal =-11481.622 grad(E)=34.781 E(BOND)=2695.328 E(ANGL)=2446.333 | | E(DIHE)=1866.206 E(IMPR)=189.768 E(VDW )=506.108 E(ELEC)=-19290.342 | | E(HARM)=0.000 E(CDIH)=21.003 E(NCS )=0.000 E(NOE )=83.975 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.295 E(kin)=49.126 temperature=2.755 | | Etotal =68.804 grad(E)=0.286 E(BOND)=41.824 E(ANGL)=41.612 | | E(DIHE)=7.553 E(IMPR)=5.780 E(VDW )=22.794 E(ELEC)=52.398 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=7.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2132.774 E(kin)=8930.725 temperature=500.768 | | Etotal =-11063.500 grad(E)=34.981 E(BOND)=2722.300 E(ANGL)=2454.597 | | E(DIHE)=1946.826 E(IMPR)=198.797 E(VDW )=615.557 E(ELEC)=-19102.240 | | E(HARM)=0.000 E(CDIH)=21.214 E(NCS )=0.000 E(NOE )=79.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=686.854 E(kin)=61.609 temperature=3.455 | | Etotal =672.455 grad(E)=0.651 E(BOND)=90.332 E(ANGL)=56.963 | | E(DIHE)=129.741 E(IMPR)=15.001 E(VDW )=110.800 E(ELEC)=438.070 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=10.121 | | 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 695773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2535.435 E(kin)=8943.287 temperature=501.473 | | Etotal =-11478.723 grad(E)=34.752 E(BOND)=2675.525 E(ANGL)=2441.650 | | E(DIHE)=1880.702 E(IMPR)=204.317 E(VDW )=467.706 E(ELEC)=-19250.870 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=80.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2577.615 E(kin)=8908.198 temperature=499.505 | | Etotal =-11485.813 grad(E)=34.733 E(BOND)=2684.545 E(ANGL)=2438.417 | | E(DIHE)=1885.420 E(IMPR)=191.311 E(VDW )=489.414 E(ELEC)=-19275.970 | | E(HARM)=0.000 E(CDIH)=21.709 E(NCS )=0.000 E(NOE )=79.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.667 E(kin)=62.346 temperature=3.496 | | Etotal =71.377 grad(E)=0.196 E(BOND)=37.966 E(ANGL)=45.395 | | E(DIHE)=8.659 E(IMPR)=7.565 E(VDW )=37.905 E(ELEC)=42.930 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=9.317 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2150.568 E(kin)=8929.824 temperature=500.718 | | Etotal =-11080.392 grad(E)=34.971 E(BOND)=2720.790 E(ANGL)=2453.950 | | E(DIHE)=1944.369 E(IMPR)=198.498 E(VDW )=610.512 E(ELEC)=-19109.189 | | E(HARM)=0.000 E(CDIH)=21.234 E(NCS )=0.000 E(NOE )=79.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=678.663 E(kin)=61.797 temperature=3.465 | | Etotal =664.199 grad(E)=0.641 E(BOND)=89.140 E(ANGL)=56.635 | | E(DIHE)=127.700 E(IMPR)=14.848 E(VDW )=111.598 E(ELEC)=430.653 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=10.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2489.482 E(kin)=8927.922 temperature=500.611 | | Etotal =-11417.404 grad(E)=35.032 E(BOND)=2691.368 E(ANGL)=2427.034 | | E(DIHE)=1898.338 E(IMPR)=187.928 E(VDW )=360.271 E(ELEC)=-19065.842 | | E(HARM)=0.000 E(CDIH)=17.386 E(NCS )=0.000 E(NOE )=66.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2530.774 E(kin)=8911.344 temperature=499.682 | | Etotal =-11442.118 grad(E)=34.785 E(BOND)=2690.834 E(ANGL)=2419.995 | | E(DIHE)=1876.856 E(IMPR)=190.800 E(VDW )=417.747 E(ELEC)=-19140.088 | | E(HARM)=0.000 E(CDIH)=24.024 E(NCS )=0.000 E(NOE )=77.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.374 E(kin)=30.299 temperature=1.699 | | Etotal =35.408 grad(E)=0.180 E(BOND)=38.310 E(ANGL)=31.770 | | E(DIHE)=13.117 E(IMPR)=4.459 E(VDW )=37.270 E(ELEC)=66.444 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2165.191 E(kin)=8929.113 temperature=500.678 | | Etotal =-11094.305 grad(E)=34.964 E(BOND)=2719.638 E(ANGL)=2452.644 | | E(DIHE)=1941.773 E(IMPR)=198.201 E(VDW )=603.098 E(ELEC)=-19110.377 | | E(HARM)=0.000 E(CDIH)=21.341 E(NCS )=0.000 E(NOE )=79.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=669.496 E(kin)=60.991 temperature=3.420 | | Etotal =655.042 grad(E)=0.630 E(BOND)=87.920 E(ANGL)=56.263 | | E(DIHE)=125.917 E(IMPR)=14.661 E(VDW )=115.770 E(ELEC)=422.533 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=10.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2511.211 E(kin)=8909.264 temperature=499.565 | | Etotal =-11420.475 grad(E)=34.947 E(BOND)=2676.316 E(ANGL)=2399.705 | | E(DIHE)=1875.855 E(IMPR)=192.311 E(VDW )=385.713 E(ELEC)=-19065.391 | | E(HARM)=0.000 E(CDIH)=29.843 E(NCS )=0.000 E(NOE )=85.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2470.188 E(kin)=8919.141 temperature=500.119 | | Etotal =-11389.328 grad(E)=34.913 E(BOND)=2688.632 E(ANGL)=2418.933 | | E(DIHE)=1882.468 E(IMPR)=193.476 E(VDW )=335.759 E(ELEC)=-19014.030 | | E(HARM)=0.000 E(CDIH)=21.833 E(NCS )=0.000 E(NOE )=83.601 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.106 E(kin)=34.198 temperature=1.918 | | Etotal =42.090 grad(E)=0.203 E(BOND)=33.676 E(ANGL)=35.549 | | E(DIHE)=14.192 E(IMPR)=7.656 E(VDW )=26.988 E(ELEC)=59.837 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=7.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2176.488 E(kin)=8928.744 temperature=500.657 | | Etotal =-11105.232 grad(E)=34.962 E(BOND)=2718.490 E(ANGL)=2451.395 | | E(DIHE)=1939.576 E(IMPR)=198.026 E(VDW )=593.196 E(ELEC)=-19106.809 | | E(HARM)=0.000 E(CDIH)=21.359 E(NCS )=0.000 E(NOE )=79.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=659.516 E(kin)=60.241 temperature=3.378 | | Etotal =645.258 grad(E)=0.620 E(BOND)=86.718 E(ANGL)=55.997 | | E(DIHE)=124.100 E(IMPR)=14.490 E(VDW )=124.428 E(ELEC)=415.193 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=9.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2460.536 E(kin)=8870.350 temperature=497.383 | | Etotal =-11330.886 grad(E)=35.154 E(BOND)=2777.427 E(ANGL)=2416.990 | | E(DIHE)=1852.803 E(IMPR)=224.210 E(VDW )=598.182 E(ELEC)=-19282.343 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=72.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2447.680 E(kin)=8910.652 temperature=499.643 | | Etotal =-11358.332 grad(E)=34.952 E(BOND)=2700.611 E(ANGL)=2456.127 | | E(DIHE)=1857.729 E(IMPR)=202.314 E(VDW )=474.347 E(ELEC)=-19148.257 | | E(HARM)=0.000 E(CDIH)=23.027 E(NCS )=0.000 E(NOE )=75.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.350 E(kin)=36.951 temperature=2.072 | | Etotal =41.357 grad(E)=0.233 E(BOND)=39.190 E(ANGL)=36.607 | | E(DIHE)=5.018 E(IMPR)=8.830 E(VDW )=53.352 E(ELEC)=64.433 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=5.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2186.173 E(kin)=8928.098 temperature=500.621 | | Etotal =-11114.271 grad(E)=34.962 E(BOND)=2717.851 E(ANGL)=2451.564 | | E(DIHE)=1936.653 E(IMPR)=198.180 E(VDW )=588.952 E(ELEC)=-19108.289 | | E(HARM)=0.000 E(CDIH)=21.419 E(NCS )=0.000 E(NOE )=79.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=649.610 E(kin)=59.661 temperature=3.345 | | Etotal =635.417 grad(E)=0.610 E(BOND)=85.541 E(ANGL)=55.428 | | E(DIHE)=122.810 E(IMPR)=14.348 E(VDW )=124.569 E(ELEC)=407.966 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=9.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2473.634 E(kin)=8935.444 temperature=501.033 | | Etotal =-11409.078 grad(E)=34.766 E(BOND)=2637.167 E(ANGL)=2446.092 | | E(DIHE)=1873.238 E(IMPR)=200.542 E(VDW )=345.678 E(ELEC)=-19007.793 | | E(HARM)=0.000 E(CDIH)=16.612 E(NCS )=0.000 E(NOE )=79.387 | | 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)=-2496.694 E(kin)=8919.424 temperature=500.135 | | Etotal =-11416.119 grad(E)=34.827 E(BOND)=2704.270 E(ANGL)=2420.186 | | E(DIHE)=1862.833 E(IMPR)=203.502 E(VDW )=449.878 E(ELEC)=-19162.324 | | E(HARM)=0.000 E(CDIH)=19.503 E(NCS )=0.000 E(NOE )=86.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.403 E(kin)=38.437 temperature=2.155 | | Etotal =45.030 grad(E)=0.173 E(BOND)=43.994 E(ANGL)=27.729 | | E(DIHE)=15.295 E(IMPR)=10.625 E(VDW )=89.326 E(ELEC)=118.905 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=4.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2196.881 E(kin)=8927.799 temperature=500.604 | | Etotal =-11124.679 grad(E)=34.957 E(BOND)=2717.383 E(ANGL)=2450.482 | | E(DIHE)=1934.108 E(IMPR)=198.363 E(VDW )=584.156 E(ELEC)=-19110.152 | | E(HARM)=0.000 E(CDIH)=21.353 E(NCS )=0.000 E(NOE )=79.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=640.846 E(kin)=59.077 temperature=3.313 | | Etotal =626.846 grad(E)=0.601 E(BOND)=84.486 E(ANGL)=55.006 | | E(DIHE)=121.457 E(IMPR)=14.269 E(VDW )=126.101 E(ELEC)=401.599 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=9.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2583.346 E(kin)=8979.385 temperature=503.497 | | Etotal =-11562.731 grad(E)=34.854 E(BOND)=2654.340 E(ANGL)=2381.617 | | E(DIHE)=1868.947 E(IMPR)=188.619 E(VDW )=371.383 E(ELEC)=-19128.091 | | E(HARM)=0.000 E(CDIH)=23.431 E(NCS )=0.000 E(NOE )=77.022 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2563.887 E(kin)=8931.905 temperature=500.835 | | Etotal =-11495.793 grad(E)=34.806 E(BOND)=2690.736 E(ANGL)=2425.658 | | E(DIHE)=1869.709 E(IMPR)=201.971 E(VDW )=356.474 E(ELEC)=-19141.308 | | E(HARM)=0.000 E(CDIH)=21.695 E(NCS )=0.000 E(NOE )=79.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.796 E(kin)=46.266 temperature=2.594 | | Etotal =53.239 grad(E)=0.171 E(BOND)=30.371 E(ANGL)=31.721 | | E(DIHE)=9.395 E(IMPR)=5.885 E(VDW )=13.233 E(ELEC)=41.132 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=6.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2209.114 E(kin)=8927.936 temperature=500.612 | | Etotal =-11137.050 grad(E)=34.952 E(BOND)=2716.495 E(ANGL)=2449.655 | | E(DIHE)=1931.961 E(IMPR)=198.483 E(VDW )=576.567 E(ELEC)=-19111.191 | | E(HARM)=0.000 E(CDIH)=21.364 E(NCS )=0.000 E(NOE )=79.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=633.560 E(kin)=58.700 temperature=3.291 | | Etotal =619.976 grad(E)=0.593 E(BOND)=83.388 E(ANGL)=54.573 | | E(DIHE)=119.986 E(IMPR)=14.085 E(VDW )=130.567 E(ELEC)=394.960 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=9.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2551.488 E(kin)=8975.773 temperature=503.294 | | Etotal =-11527.261 grad(E)=34.834 E(BOND)=2694.972 E(ANGL)=2457.349 | | E(DIHE)=1857.155 E(IMPR)=208.393 E(VDW )=421.779 E(ELEC)=-19256.481 | | E(HARM)=0.000 E(CDIH)=25.786 E(NCS )=0.000 E(NOE )=63.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.476 E(kin)=8911.765 temperature=499.705 | | Etotal =-11515.242 grad(E)=34.882 E(BOND)=2693.637 E(ANGL)=2414.932 | | E(DIHE)=1857.537 E(IMPR)=205.541 E(VDW )=428.332 E(ELEC)=-19214.841 | | E(HARM)=0.000 E(CDIH)=26.187 E(NCS )=0.000 E(NOE )=73.433 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.035 E(kin)=42.979 temperature=2.410 | | Etotal =63.463 grad(E)=0.192 E(BOND)=38.878 E(ANGL)=37.677 | | E(DIHE)=5.860 E(IMPR)=10.820 E(VDW )=29.451 E(ELEC)=23.625 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=5.194 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2221.836 E(kin)=8927.414 temperature=500.583 | | Etotal =-11149.250 grad(E)=34.950 E(BOND)=2715.757 E(ANGL)=2448.535 | | E(DIHE)=1929.560 E(IMPR)=198.711 E(VDW )=571.785 E(ELEC)=-19114.535 | | E(HARM)=0.000 E(CDIH)=21.520 E(NCS )=0.000 E(NOE )=79.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=627.200 E(kin)=58.329 temperature=3.271 | | Etotal =613.650 grad(E)=0.584 E(BOND)=82.427 E(ANGL)=54.457 | | E(DIHE)=118.770 E(IMPR)=14.047 E(VDW )=131.193 E(ELEC)=388.992 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=9.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2593.337 E(kin)=9004.158 temperature=504.886 | | Etotal =-11597.495 grad(E)=34.042 E(BOND)=2613.456 E(ANGL)=2458.995 | | E(DIHE)=1860.493 E(IMPR)=204.246 E(VDW )=350.967 E(ELEC)=-19191.522 | | E(HARM)=0.000 E(CDIH)=16.063 E(NCS )=0.000 E(NOE )=89.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2573.155 E(kin)=8920.223 temperature=500.179 | | Etotal =-11493.378 grad(E)=34.885 E(BOND)=2697.141 E(ANGL)=2413.141 | | E(DIHE)=1866.297 E(IMPR)=197.598 E(VDW )=452.457 E(ELEC)=-19221.757 | | E(HARM)=0.000 E(CDIH)=21.327 E(NCS )=0.000 E(NOE )=80.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.937 E(kin)=57.713 temperature=3.236 | | Etotal =59.219 grad(E)=0.276 E(BOND)=34.910 E(ANGL)=39.785 | | E(DIHE)=7.783 E(IMPR)=9.855 E(VDW )=47.523 E(ELEC)=45.066 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2232.814 E(kin)=8927.189 temperature=500.570 | | Etotal =-11160.004 grad(E)=34.948 E(BOND)=2715.176 E(ANGL)=2447.429 | | E(DIHE)=1927.583 E(IMPR)=198.676 E(VDW )=568.056 E(ELEC)=-19117.885 | | E(HARM)=0.000 E(CDIH)=21.514 E(NCS )=0.000 E(NOE )=79.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=620.359 E(kin)=58.323 temperature=3.270 | | Etotal =607.036 grad(E)=0.577 E(BOND)=81.428 E(ANGL)=54.408 | | E(DIHE)=117.424 E(IMPR)=13.937 E(VDW )=131.055 E(ELEC)=383.403 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2630.107 E(kin)=8904.298 temperature=499.286 | | Etotal =-11534.405 grad(E)=34.694 E(BOND)=2691.438 E(ANGL)=2432.489 | | E(DIHE)=1860.320 E(IMPR)=207.523 E(VDW )=409.657 E(ELEC)=-19239.958 | | E(HARM)=0.000 E(CDIH)=27.523 E(NCS )=0.000 E(NOE )=76.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.473 E(kin)=8921.554 temperature=500.254 | | Etotal =-11519.026 grad(E)=34.923 E(BOND)=2699.707 E(ANGL)=2425.549 | | E(DIHE)=1851.861 E(IMPR)=205.859 E(VDW )=400.635 E(ELEC)=-19204.128 | | E(HARM)=0.000 E(CDIH)=23.212 E(NCS )=0.000 E(NOE )=78.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.882 E(kin)=50.944 temperature=2.857 | | Etotal =58.196 grad(E)=0.398 E(BOND)=38.149 E(ANGL)=36.348 | | E(DIHE)=7.105 E(IMPR)=6.570 E(VDW )=26.900 E(ELEC)=48.003 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2243.865 E(kin)=8927.019 temperature=500.560 | | Etotal =-11170.883 grad(E)=34.947 E(BOND)=2714.707 E(ANGL)=2446.766 | | E(DIHE)=1925.289 E(IMPR)=198.894 E(VDW )=562.982 E(ELEC)=-19120.499 | | E(HARM)=0.000 E(CDIH)=21.565 E(NCS )=0.000 E(NOE )=79.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=614.091 E(kin)=58.121 temperature=3.259 | | Etotal =601.013 grad(E)=0.572 E(BOND)=80.503 E(ANGL)=54.080 | | E(DIHE)=116.364 E(IMPR)=13.826 E(VDW )=132.290 E(ELEC)=377.930 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=9.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2452.405 E(kin)=8851.373 temperature=496.319 | | Etotal =-11303.778 grad(E)=35.498 E(BOND)=2755.836 E(ANGL)=2441.790 | | E(DIHE)=1869.249 E(IMPR)=195.682 E(VDW )=485.628 E(ELEC)=-19141.096 | | E(HARM)=0.000 E(CDIH)=20.171 E(NCS )=0.000 E(NOE )=68.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.810 E(kin)=8897.142 temperature=498.885 | | Etotal =-11386.952 grad(E)=34.982 E(BOND)=2703.886 E(ANGL)=2413.472 | | E(DIHE)=1860.847 E(IMPR)=204.032 E(VDW )=395.974 E(ELEC)=-19068.313 | | E(HARM)=0.000 E(CDIH)=21.685 E(NCS )=0.000 E(NOE )=81.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.994 E(kin)=46.363 temperature=2.600 | | Etotal =45.615 grad(E)=0.277 E(BOND)=28.265 E(ANGL)=44.327 | | E(DIHE)=4.181 E(IMPR)=8.223 E(VDW )=51.126 E(ELEC)=65.187 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=13.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2251.098 E(kin)=8926.140 temperature=500.511 | | Etotal =-11177.238 grad(E)=34.948 E(BOND)=2714.389 E(ANGL)=2445.786 | | E(DIHE)=1923.393 E(IMPR)=199.045 E(VDW )=558.070 E(ELEC)=-19118.964 | | E(HARM)=0.000 E(CDIH)=21.569 E(NCS )=0.000 E(NOE )=79.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=606.468 E(kin)=58.030 temperature=3.254 | | Etotal =593.285 grad(E)=0.566 E(BOND)=79.479 E(ANGL)=54.112 | | E(DIHE)=115.159 E(IMPR)=13.722 E(VDW )=133.637 E(ELEC)=372.603 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=9.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2523.239 E(kin)=8927.010 temperature=500.560 | | Etotal =-11450.249 grad(E)=35.212 E(BOND)=2695.141 E(ANGL)=2417.232 | | E(DIHE)=1826.431 E(IMPR)=201.534 E(VDW )=438.559 E(ELEC)=-19125.757 | | E(HARM)=0.000 E(CDIH)=22.107 E(NCS )=0.000 E(NOE )=74.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2570.944 E(kin)=8927.143 temperature=500.567 | | Etotal =-11498.087 grad(E)=34.882 E(BOND)=2697.694 E(ANGL)=2379.351 | | E(DIHE)=1857.690 E(IMPR)=192.327 E(VDW )=434.319 E(ELEC)=-19160.110 | | E(HARM)=0.000 E(CDIH)=19.210 E(NCS )=0.000 E(NOE )=81.432 | | 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)=58.624 E(kin)=65.782 temperature=3.689 | | Etotal =76.841 grad(E)=0.411 E(BOND)=35.208 E(ANGL)=38.539 | | E(DIHE)=11.189 E(IMPR)=8.379 E(VDW )=45.117 E(ELEC)=16.014 | | E(HARM)=0.000 E(CDIH)=7.605 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2260.237 E(kin)=8926.168 temperature=500.513 | | Etotal =-11186.405 grad(E)=34.946 E(BOND)=2713.912 E(ANGL)=2443.888 | | E(DIHE)=1921.516 E(IMPR)=198.853 E(VDW )=554.535 E(ELEC)=-19120.139 | | E(HARM)=0.000 E(CDIH)=21.501 E(NCS )=0.000 E(NOE )=79.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=600.193 E(kin)=58.266 temperature=3.267 | | Etotal =587.330 grad(E)=0.562 E(BOND)=78.611 E(ANGL)=54.858 | | E(DIHE)=114.044 E(IMPR)=13.644 E(VDW )=133.536 E(ELEC)=367.316 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=9.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2523.520 E(kin)=8836.602 temperature=495.491 | | Etotal =-11360.122 grad(E)=35.267 E(BOND)=2698.818 E(ANGL)=2486.083 | | E(DIHE)=1875.082 E(IMPR)=208.202 E(VDW )=386.729 E(ELEC)=-19099.134 | | E(HARM)=0.000 E(CDIH)=18.884 E(NCS )=0.000 E(NOE )=65.214 | | 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)=-2545.602 E(kin)=8914.773 temperature=499.874 | | Etotal =-11460.375 grad(E)=34.907 E(BOND)=2701.921 E(ANGL)=2399.564 | | E(DIHE)=1869.782 E(IMPR)=203.459 E(VDW )=328.667 E(ELEC)=-19053.557 | | E(HARM)=0.000 E(CDIH)=20.009 E(NCS )=0.000 E(NOE )=69.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.427 E(kin)=52.795 temperature=2.960 | | Etotal =58.679 grad(E)=0.352 E(BOND)=33.985 E(ANGL)=44.213 | | E(DIHE)=14.507 E(IMPR)=7.517 E(VDW )=44.536 E(ELEC)=34.464 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2268.163 E(kin)=8925.852 temperature=500.495 | | Etotal =-11194.015 grad(E)=34.945 E(BOND)=2713.578 E(ANGL)=2442.657 | | E(DIHE)=1920.079 E(IMPR)=198.981 E(VDW )=548.261 E(ELEC)=-19118.290 | | E(HARM)=0.000 E(CDIH)=21.460 E(NCS )=0.000 E(NOE )=79.259 | | 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 1800 steps ----------------------- | E(kin)+E(total)=593.667 E(kin)=58.151 temperature=3.261 | | Etotal =580.945 grad(E)=0.557 E(BOND)=77.743 E(ANGL)=55.074 | | E(DIHE)=112.795 E(IMPR)=13.533 E(VDW )=137.002 E(ELEC)=362.389 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=9.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2342.870 E(kin)=8897.448 temperature=498.902 | | Etotal =-11240.319 grad(E)=35.618 E(BOND)=2722.182 E(ANGL)=2508.488 | | E(DIHE)=1858.719 E(IMPR)=205.689 E(VDW )=391.294 E(ELEC)=-19053.325 | | E(HARM)=0.000 E(CDIH)=24.171 E(NCS )=0.000 E(NOE )=102.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2398.494 E(kin)=8897.003 temperature=498.877 | | Etotal =-11295.498 grad(E)=35.134 E(BOND)=2730.852 E(ANGL)=2456.472 | | E(DIHE)=1865.256 E(IMPR)=205.575 E(VDW )=405.295 E(ELEC)=-19063.674 | | E(HARM)=0.000 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=84.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.287 E(kin)=39.689 temperature=2.225 | | Etotal =59.171 grad(E)=0.241 E(BOND)=33.015 E(ANGL)=53.197 | | E(DIHE)=10.039 E(IMPR)=4.566 E(VDW )=26.522 E(ELEC)=36.542 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=10.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2271.686 E(kin)=8925.072 temperature=500.451 | | Etotal =-11196.758 grad(E)=34.950 E(BOND)=2714.045 E(ANGL)=2443.030 | | E(DIHE)=1918.597 E(IMPR)=199.159 E(VDW )=544.397 E(ELEC)=-19116.814 | | E(HARM)=0.000 E(CDIH)=21.417 E(NCS )=0.000 E(NOE )=79.410 | | 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 1850 steps ----------------------- | E(kin)+E(total)=586.052 E(kin)=57.919 temperature=3.248 | | Etotal =573.359 grad(E)=0.552 E(BOND)=76.928 E(ANGL)=55.070 | | E(DIHE)=111.628 E(IMPR)=13.413 E(VDW )=137.181 E(ELEC)=357.619 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=9.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2456.138 E(kin)=8835.552 temperature=495.432 | | Etotal =-11291.690 grad(E)=35.408 E(BOND)=2709.568 E(ANGL)=2510.756 | | E(DIHE)=1848.675 E(IMPR)=192.204 E(VDW )=400.499 E(ELEC)=-19037.744 | | E(HARM)=0.000 E(CDIH)=24.220 E(NCS )=0.000 E(NOE )=60.134 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2431.811 E(kin)=8929.866 temperature=500.720 | | Etotal =-11361.677 grad(E)=35.107 E(BOND)=2722.904 E(ANGL)=2429.880 | | E(DIHE)=1850.967 E(IMPR)=196.497 E(VDW )=388.011 E(ELEC)=-19054.229 | | E(HARM)=0.000 E(CDIH)=22.558 E(NCS )=0.000 E(NOE )=81.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.625 E(kin)=46.292 temperature=2.596 | | Etotal =53.676 grad(E)=0.264 E(BOND)=33.202 E(ANGL)=41.695 | | E(DIHE)=5.475 E(IMPR)=6.789 E(VDW )=21.080 E(ELEC)=15.126 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=8.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2275.900 E(kin)=8925.198 temperature=500.458 | | Etotal =-11201.098 grad(E)=34.954 E(BOND)=2714.278 E(ANGL)=2442.684 | | E(DIHE)=1916.818 E(IMPR)=199.089 E(VDW )=540.281 E(ELEC)=-19115.167 | | E(HARM)=0.000 E(CDIH)=21.447 E(NCS )=0.000 E(NOE )=79.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=578.896 E(kin)=57.648 temperature=3.232 | | Etotal =566.447 grad(E)=0.547 E(BOND)=76.113 E(ANGL)=54.800 | | E(DIHE)=110.683 E(IMPR)=13.288 E(VDW )=137.702 E(ELEC)=353.032 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=9.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2528.890 E(kin)=8897.739 temperature=498.919 | | Etotal =-11426.629 grad(E)=35.293 E(BOND)=2669.331 E(ANGL)=2494.461 | | E(DIHE)=1835.873 E(IMPR)=206.388 E(VDW )=312.667 E(ELEC)=-19049.058 | | E(HARM)=0.000 E(CDIH)=19.791 E(NCS )=0.000 E(NOE )=83.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2472.481 E(kin)=8927.858 temperature=500.608 | | Etotal =-11400.339 grad(E)=35.020 E(BOND)=2710.867 E(ANGL)=2413.997 | | E(DIHE)=1856.800 E(IMPR)=203.036 E(VDW )=358.571 E(ELEC)=-19038.077 | | E(HARM)=0.000 E(CDIH)=18.983 E(NCS )=0.000 E(NOE )=75.484 | | 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)=37.872 E(kin)=54.759 temperature=3.070 | | Etotal =71.646 grad(E)=0.415 E(BOND)=38.001 E(ANGL)=53.385 | | E(DIHE)=12.143 E(IMPR)=6.951 E(VDW )=22.923 E(ELEC)=14.792 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=7.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2280.940 E(kin)=8925.267 temperature=500.462 | | Etotal =-11206.207 grad(E)=34.956 E(BOND)=2714.191 E(ANGL)=2441.949 | | E(DIHE)=1915.279 E(IMPR)=199.190 E(VDW )=535.622 E(ELEC)=-19113.190 | | E(HARM)=0.000 E(CDIH)=21.384 E(NCS )=0.000 E(NOE )=79.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=572.302 E(kin)=57.577 temperature=3.229 | | Etotal =560.141 grad(E)=0.544 E(BOND)=75.379 E(ANGL)=54.951 | | E(DIHE)=109.683 E(IMPR)=13.178 E(VDW )=138.975 E(ELEC)=348.698 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=9.674 | | 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 690713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2467.283 E(kin)=8985.869 temperature=503.860 | | Etotal =-11453.152 grad(E)=34.846 E(BOND)=2694.525 E(ANGL)=2443.989 | | E(DIHE)=1833.963 E(IMPR)=190.731 E(VDW )=459.408 E(ELEC)=-19164.654 | | E(HARM)=0.000 E(CDIH)=20.028 E(NCS )=0.000 E(NOE )=68.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2505.547 E(kin)=8909.627 temperature=499.585 | | Etotal =-11415.173 grad(E)=35.007 E(BOND)=2705.193 E(ANGL)=2431.440 | | E(DIHE)=1837.086 E(IMPR)=198.790 E(VDW )=442.125 E(ELEC)=-19124.134 | | E(HARM)=0.000 E(CDIH)=21.187 E(NCS )=0.000 E(NOE )=73.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.203 E(kin)=49.464 temperature=2.774 | | Etotal =59.280 grad(E)=0.343 E(BOND)=31.465 E(ANGL)=48.771 | | E(DIHE)=8.982 E(IMPR)=8.684 E(VDW )=58.428 E(ELEC)=26.964 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=6.267 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2286.555 E(kin)=8924.876 temperature=500.440 | | Etotal =-11211.431 grad(E)=34.957 E(BOND)=2713.966 E(ANGL)=2441.686 | | E(DIHE)=1913.324 E(IMPR)=199.180 E(VDW )=533.285 E(ELEC)=-19113.464 | | E(HARM)=0.000 E(CDIH)=21.379 E(NCS )=0.000 E(NOE )=79.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=566.215 E(kin)=57.440 temperature=3.221 | | Etotal =554.136 grad(E)=0.540 E(BOND)=74.610 E(ANGL)=54.830 | | E(DIHE)=108.999 E(IMPR)=13.085 E(VDW )=138.310 E(ELEC)=344.342 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=9.652 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.02882 -0.01196 0.05178 ang. mom. [amu A/ps] :-126603.95084 -63655.18018-234626.70980 kin. ener. [Kcal/mol] : 1.30664 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 15071 exclusions, 5050 interactions(1-4) and 10021 GB exclusions NBONDS: found 691161 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)=-1312.958 E(kin)=8829.117 temperature=495.071 | | Etotal =-10142.075 grad(E)=34.388 E(BOND)=2647.001 E(ANGL)=2503.656 | | E(DIHE)=3056.605 E(IMPR)=267.024 E(VDW )=459.408 E(ELEC)=-19164.654 | | E(HARM)=0.000 E(CDIH)=20.028 E(NCS )=0.000 E(NOE )=68.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1312.229 E(kin)=8884.172 temperature=498.158 | | Etotal =-10196.401 grad(E)=35.526 E(BOND)=2794.229 E(ANGL)=2471.876 | | E(DIHE)=2916.101 E(IMPR)=252.842 E(VDW )=439.701 E(ELEC)=-19178.249 | | E(HARM)=0.000 E(CDIH)=24.509 E(NCS )=0.000 E(NOE )=82.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1206.057 E(kin)=8921.468 temperature=500.249 | | Etotal =-10127.526 grad(E)=35.433 E(BOND)=2773.537 E(ANGL)=2476.734 | | E(DIHE)=2942.600 E(IMPR)=256.397 E(VDW )=459.152 E(ELEC)=-19139.523 | | E(HARM)=0.000 E(CDIH)=22.602 E(NCS )=0.000 E(NOE )=80.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.770 E(kin)=88.848 temperature=4.982 | | Etotal =100.448 grad(E)=0.460 E(BOND)=61.837 E(ANGL)=41.246 | | E(DIHE)=35.053 E(IMPR)=8.053 E(VDW )=15.646 E(ELEC)=27.343 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=6.782 | | 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 689221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1472.846 E(kin)=9006.916 temperature=505.041 | | Etotal =-10479.762 grad(E)=34.815 E(BOND)=2749.330 E(ANGL)=2379.802 | | E(DIHE)=2907.044 E(IMPR)=232.832 E(VDW )=311.574 E(ELEC)=-19155.712 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=79.868 | | 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)=-1377.043 E(kin)=8938.448 temperature=501.201 | | Etotal =-10315.491 grad(E)=35.169 E(BOND)=2746.873 E(ANGL)=2444.480 | | E(DIHE)=2920.878 E(IMPR)=246.301 E(VDW )=366.608 E(ELEC)=-19146.270 | | E(HARM)=0.000 E(CDIH)=21.500 E(NCS )=0.000 E(NOE )=84.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.242 E(kin)=51.669 temperature=2.897 | | Etotal =77.820 grad(E)=0.350 E(BOND)=52.936 E(ANGL)=48.262 | | E(DIHE)=7.816 E(IMPR)=5.997 E(VDW )=31.038 E(ELEC)=31.929 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=7.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1291.550 E(kin)=8929.958 temperature=500.725 | | Etotal =-10221.508 grad(E)=35.301 E(BOND)=2760.205 E(ANGL)=2460.607 | | E(DIHE)=2931.739 E(IMPR)=251.349 E(VDW )=412.880 E(ELEC)=-19142.896 | | E(HARM)=0.000 E(CDIH)=22.051 E(NCS )=0.000 E(NOE )=82.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.807 E(kin)=73.170 temperature=4.103 | | Etotal =130.022 grad(E)=0.429 E(BOND)=59.083 E(ANGL)=47.700 | | E(DIHE)=27.620 E(IMPR)=8.711 E(VDW )=52.395 E(ELEC)=29.916 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=7.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1498.020 E(kin)=8920.532 temperature=500.197 | | Etotal =-10418.552 grad(E)=34.747 E(BOND)=2761.311 E(ANGL)=2385.890 | | E(DIHE)=2905.594 E(IMPR)=225.282 E(VDW )=451.813 E(ELEC)=-19271.550 | | E(HARM)=0.000 E(CDIH)=20.122 E(NCS )=0.000 E(NOE )=102.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1543.495 E(kin)=8917.724 temperature=500.039 | | Etotal =-10461.219 grad(E)=35.010 E(BOND)=2723.639 E(ANGL)=2445.868 | | E(DIHE)=2890.800 E(IMPR)=227.419 E(VDW )=351.701 E(ELEC)=-19206.356 | | E(HARM)=0.000 E(CDIH)=20.836 E(NCS )=0.000 E(NOE )=84.874 | | 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)=31.253 E(kin)=62.223 temperature=3.489 | | Etotal =66.878 grad(E)=0.327 E(BOND)=50.494 E(ANGL)=32.990 | | E(DIHE)=20.085 E(IMPR)=6.042 E(VDW )=32.655 E(ELEC)=41.211 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=6.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1375.532 E(kin)=8925.880 temperature=500.497 | | Etotal =-10301.412 grad(E)=35.204 E(BOND)=2748.017 E(ANGL)=2455.694 | | E(DIHE)=2918.093 E(IMPR)=243.372 E(VDW )=392.487 E(ELEC)=-19164.050 | | E(HARM)=0.000 E(CDIH)=21.646 E(NCS )=0.000 E(NOE )=83.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.707 E(kin)=69.951 temperature=3.922 | | Etotal =159.783 grad(E)=0.421 E(BOND)=58.942 E(ANGL)=43.908 | | E(DIHE)=31.867 E(IMPR)=13.785 E(VDW )=54.930 E(ELEC)=45.362 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=7.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1416.976 E(kin)=8939.640 temperature=501.268 | | Etotal =-10356.616 grad(E)=34.984 E(BOND)=2775.638 E(ANGL)=2447.718 | | E(DIHE)=2893.027 E(IMPR)=244.097 E(VDW )=504.815 E(ELEC)=-19321.193 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=84.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1462.332 E(kin)=8908.581 temperature=499.527 | | Etotal =-10370.913 grad(E)=35.150 E(BOND)=2747.825 E(ANGL)=2472.312 | | E(DIHE)=2898.919 E(IMPR)=230.834 E(VDW )=459.577 E(ELEC)=-19298.732 | | E(HARM)=0.000 E(CDIH)=18.672 E(NCS )=0.000 E(NOE )=99.680 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.067 E(kin)=46.451 temperature=2.605 | | Etotal =51.905 grad(E)=0.192 E(BOND)=48.267 E(ANGL)=37.266 | | E(DIHE)=7.091 E(IMPR)=7.378 E(VDW )=37.652 E(ELEC)=46.661 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1397.232 E(kin)=8921.555 temperature=500.254 | | Etotal =-10318.787 grad(E)=35.190 E(BOND)=2747.969 E(ANGL)=2459.848 | | E(DIHE)=2913.299 E(IMPR)=240.238 E(VDW )=409.260 E(ELEC)=-19197.720 | | E(HARM)=0.000 E(CDIH)=20.903 E(NCS )=0.000 E(NOE )=87.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.482 E(kin)=65.310 temperature=3.662 | | Etotal =143.969 grad(E)=0.378 E(BOND)=56.463 E(ANGL)=42.953 | | E(DIHE)=29.036 E(IMPR)=13.623 E(VDW )=58.834 E(ELEC)=74.086 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=10.098 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.06688 0.05257 -0.03515 ang. mom. [amu A/ps] : -40208.10359-393001.90090 103294.83187 kin. ener. [Kcal/mol] : 3.02888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-1682.448 E(kin)=8558.632 temperature=479.904 | | Etotal =-10241.080 grad(E)=34.550 E(BOND)=2729.126 E(ANGL)=2512.127 | | E(DIHE)=2893.027 E(IMPR)=341.735 E(VDW )=504.815 E(ELEC)=-19321.193 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=84.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2084.267 E(kin)=8565.767 temperature=480.304 | | Etotal =-10650.034 grad(E)=34.239 E(BOND)=2654.685 E(ANGL)=2283.777 | | E(DIHE)=2884.036 E(IMPR)=288.782 E(VDW )=351.831 E(ELEC)=-19236.537 | | E(HARM)=0.000 E(CDIH)=20.170 E(NCS )=0.000 E(NOE )=103.221 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1962.717 E(kin)=8521.707 temperature=477.834 | | Etotal =-10484.424 grad(E)=34.770 E(BOND)=2712.818 E(ANGL)=2375.594 | | E(DIHE)=2887.769 E(IMPR)=295.350 E(VDW )=419.217 E(ELEC)=-19282.625 | | E(HARM)=0.000 E(CDIH)=17.035 E(NCS )=0.000 E(NOE )=90.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.381 E(kin)=63.134 temperature=3.540 | | Etotal =127.759 grad(E)=0.256 E(BOND)=43.992 E(ANGL)=64.731 | | E(DIHE)=19.546 E(IMPR)=17.603 E(VDW )=45.322 E(ELEC)=47.813 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2304.188 E(kin)=8398.629 temperature=470.932 | | Etotal =-10702.817 grad(E)=34.660 E(BOND)=2748.331 E(ANGL)=2339.851 | | E(DIHE)=2862.840 E(IMPR)=269.460 E(VDW )=286.499 E(ELEC)=-19288.087 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=60.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.223 E(kin)=8495.642 temperature=476.372 | | Etotal =-10693.865 grad(E)=34.498 E(BOND)=2681.979 E(ANGL)=2337.256 | | E(DIHE)=2877.755 E(IMPR)=288.664 E(VDW )=346.669 E(ELEC)=-19322.767 | | E(HARM)=0.000 E(CDIH)=17.974 E(NCS )=0.000 E(NOE )=78.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.516 E(kin)=48.540 temperature=2.722 | | Etotal =79.554 grad(E)=0.270 E(BOND)=40.805 E(ANGL)=33.582 | | E(DIHE)=10.462 E(IMPR)=10.066 E(VDW )=58.393 E(ELEC)=33.421 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=11.445 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2080.470 E(kin)=8508.674 temperature=477.103 | | Etotal =-10589.144 grad(E)=34.634 E(BOND)=2697.399 E(ANGL)=2356.425 | | E(DIHE)=2882.762 E(IMPR)=292.007 E(VDW )=382.943 E(ELEC)=-19302.696 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=84.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.886 E(kin)=57.800 temperature=3.241 | | Etotal =149.305 grad(E)=0.296 E(BOND)=45.144 E(ANGL)=55.013 | | E(DIHE)=16.456 E(IMPR)=14.723 E(VDW )=63.622 E(ELEC)=45.874 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=11.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2380.549 E(kin)=8481.645 temperature=475.587 | | Etotal =-10862.194 grad(E)=34.135 E(BOND)=2641.005 E(ANGL)=2295.082 | | E(DIHE)=2900.862 E(IMPR)=244.314 E(VDW )=451.418 E(ELEC)=-19500.679 | | E(HARM)=0.000 E(CDIH)=13.080 E(NCS )=0.000 E(NOE )=92.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2332.767 E(kin)=8480.904 temperature=475.546 | | Etotal =-10813.671 grad(E)=34.347 E(BOND)=2672.633 E(ANGL)=2312.153 | | E(DIHE)=2877.112 E(IMPR)=258.069 E(VDW )=393.462 E(ELEC)=-19424.776 | | E(HARM)=0.000 E(CDIH)=19.552 E(NCS )=0.000 E(NOE )=78.123 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.519 E(kin)=36.731 temperature=2.060 | | Etotal =51.933 grad(E)=0.169 E(BOND)=35.898 E(ANGL)=36.908 | | E(DIHE)=14.092 E(IMPR)=7.804 E(VDW )=47.556 E(ELEC)=76.777 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=11.420 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2164.569 E(kin)=8499.418 temperature=476.584 | | Etotal =-10663.987 grad(E)=34.539 E(BOND)=2689.143 E(ANGL)=2341.668 | | E(DIHE)=2880.878 E(IMPR)=280.695 E(VDW )=386.449 E(ELEC)=-19343.389 | | E(HARM)=0.000 E(CDIH)=18.187 E(NCS )=0.000 E(NOE )=82.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.476 E(kin)=53.370 temperature=2.993 | | Etotal =164.204 grad(E)=0.294 E(BOND)=43.869 E(ANGL)=53.918 | | E(DIHE)=15.932 E(IMPR)=20.512 E(VDW )=58.966 E(ELEC)=81.730 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=11.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2352.393 E(kin)=8564.350 temperature=480.225 | | Etotal =-10916.742 grad(E)=34.250 E(BOND)=2645.020 E(ANGL)=2339.453 | | E(DIHE)=2886.637 E(IMPR)=283.238 E(VDW )=420.867 E(ELEC)=-19589.694 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=82.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2313.420 E(kin)=8470.690 temperature=474.973 | | Etotal =-10784.110 grad(E)=34.371 E(BOND)=2672.862 E(ANGL)=2331.759 | | E(DIHE)=2893.348 E(IMPR)=261.523 E(VDW )=451.485 E(ELEC)=-19504.575 | | E(HARM)=0.000 E(CDIH)=17.824 E(NCS )=0.000 E(NOE )=91.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.482 E(kin)=43.199 temperature=2.422 | | Etotal =46.231 grad(E)=0.214 E(BOND)=36.332 E(ANGL)=27.667 | | E(DIHE)=12.168 E(IMPR)=11.361 E(VDW )=24.536 E(ELEC)=55.640 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=9.710 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2201.782 E(kin)=8492.236 temperature=476.181 | | Etotal =-10694.017 grad(E)=34.497 E(BOND)=2685.073 E(ANGL)=2339.191 | | E(DIHE)=2883.996 E(IMPR)=275.902 E(VDW )=402.708 E(ELEC)=-19383.686 | | E(HARM)=0.000 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=84.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.508 E(kin)=52.512 temperature=2.944 | | Etotal =153.174 grad(E)=0.285 E(BOND)=42.697 E(ANGL)=48.889 | | E(DIHE)=16.017 E(IMPR)=20.415 E(VDW )=59.593 E(ELEC)=103.224 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=11.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.05025 0.01052 -0.01871 ang. mom. [amu A/ps] : 116182.32012-180037.08700 182479.45223 kin. ener. [Kcal/mol] : 1.06747 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-2731.711 E(kin)=8055.739 temperature=451.706 | | Etotal =-10787.450 grad(E)=33.887 E(BOND)=2599.617 E(ANGL)=2400.853 | | E(DIHE)=2886.637 E(IMPR)=396.534 E(VDW )=420.867 E(ELEC)=-19589.694 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=82.668 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3059.428 E(kin)=8075.514 temperature=452.814 | | Etotal =-11134.941 grad(E)=33.741 E(BOND)=2648.325 E(ANGL)=2244.587 | | E(DIHE)=2859.898 E(IMPR)=293.545 E(VDW )=376.212 E(ELEC)=-19652.605 | | E(HARM)=0.000 E(CDIH)=18.761 E(NCS )=0.000 E(NOE )=76.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2961.624 E(kin)=8066.815 temperature=452.327 | | Etotal =-11028.439 grad(E)=33.760 E(BOND)=2606.432 E(ANGL)=2254.699 | | E(DIHE)=2872.371 E(IMPR)=317.379 E(VDW )=431.227 E(ELEC)=-19608.053 | | E(HARM)=0.000 E(CDIH)=18.566 E(NCS )=0.000 E(NOE )=78.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.428 E(kin)=49.747 temperature=2.789 | | Etotal =97.825 grad(E)=0.174 E(BOND)=39.523 E(ANGL)=41.898 | | E(DIHE)=12.407 E(IMPR)=22.305 E(VDW )=44.658 E(ELEC)=35.233 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=5.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3071.069 E(kin)=8081.373 temperature=453.143 | | Etotal =-11152.442 grad(E)=33.356 E(BOND)=2605.504 E(ANGL)=2234.909 | | E(DIHE)=2866.809 E(IMPR)=284.556 E(VDW )=399.385 E(ELEC)=-19633.944 | | E(HARM)=0.000 E(CDIH)=9.922 E(NCS )=0.000 E(NOE )=80.417 | | 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)=-3095.802 E(kin)=8026.510 temperature=450.067 | | Etotal =-11122.313 grad(E)=33.620 E(BOND)=2585.291 E(ANGL)=2192.955 | | E(DIHE)=2878.539 E(IMPR)=287.763 E(VDW )=459.935 E(ELEC)=-19628.172 | | E(HARM)=0.000 E(CDIH)=17.628 E(NCS )=0.000 E(NOE )=83.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.895 E(kin)=51.528 temperature=2.889 | | Etotal =61.503 grad(E)=0.273 E(BOND)=44.012 E(ANGL)=36.762 | | E(DIHE)=7.316 E(IMPR)=8.834 E(VDW )=45.227 E(ELEC)=31.764 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=10.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3028.713 E(kin)=8046.663 temperature=451.197 | | Etotal =-11075.376 grad(E)=33.690 E(BOND)=2595.862 E(ANGL)=2223.827 | | E(DIHE)=2875.455 E(IMPR)=302.571 E(VDW )=445.581 E(ELEC)=-19618.113 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=81.344 | | 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)=108.647 E(kin)=54.507 temperature=3.056 | | Etotal =94.230 grad(E)=0.240 E(BOND)=43.143 E(ANGL)=50.065 | | E(DIHE)=10.641 E(IMPR)=22.518 E(VDW )=47.180 E(ELEC)=35.019 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=8.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3282.820 E(kin)=8028.830 temperature=450.197 | | Etotal =-11311.650 grad(E)=33.513 E(BOND)=2605.370 E(ANGL)=2153.024 | | E(DIHE)=2864.829 E(IMPR)=293.200 E(VDW )=483.672 E(ELEC)=-19822.577 | | E(HARM)=0.000 E(CDIH)=19.009 E(NCS )=0.000 E(NOE )=91.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3218.455 E(kin)=8050.234 temperature=451.397 | | Etotal =-11268.690 grad(E)=33.497 E(BOND)=2571.361 E(ANGL)=2180.893 | | E(DIHE)=2865.165 E(IMPR)=292.775 E(VDW )=407.512 E(ELEC)=-19683.403 | | E(HARM)=0.000 E(CDIH)=16.141 E(NCS )=0.000 E(NOE )=80.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.311 E(kin)=38.961 temperature=2.185 | | Etotal =67.754 grad(E)=0.291 E(BOND)=40.333 E(ANGL)=35.067 | | E(DIHE)=10.359 E(IMPR)=11.353 E(VDW )=55.979 E(ELEC)=64.029 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=11.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3091.961 E(kin)=8047.853 temperature=451.263 | | Etotal =-11139.814 grad(E)=33.625 E(BOND)=2587.695 E(ANGL)=2209.516 | | E(DIHE)=2872.025 E(IMPR)=299.306 E(VDW )=432.891 E(ELEC)=-19639.876 | | E(HARM)=0.000 E(CDIH)=17.445 E(NCS )=0.000 E(NOE )=81.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.533 E(kin)=49.895 temperature=2.798 | | Etotal =125.516 grad(E)=0.273 E(BOND)=43.778 E(ANGL)=49.905 | | E(DIHE)=11.610 E(IMPR)=20.058 E(VDW )=53.391 E(ELEC)=55.959 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=9.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3413.389 E(kin)=8093.066 temperature=453.799 | | Etotal =-11506.454 grad(E)=33.095 E(BOND)=2568.629 E(ANGL)=2170.314 | | E(DIHE)=2860.012 E(IMPR)=308.501 E(VDW )=524.813 E(ELEC)=-20042.642 | | E(HARM)=0.000 E(CDIH)=25.386 E(NCS )=0.000 E(NOE )=78.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3342.928 E(kin)=8042.421 temperature=450.959 | | Etotal =-11385.349 grad(E)=33.353 E(BOND)=2564.596 E(ANGL)=2174.794 | | E(DIHE)=2874.301 E(IMPR)=309.018 E(VDW )=501.317 E(ELEC)=-19920.844 | | E(HARM)=0.000 E(CDIH)=22.057 E(NCS )=0.000 E(NOE )=89.412 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.398 E(kin)=45.202 temperature=2.535 | | Etotal =70.741 grad(E)=0.197 E(BOND)=32.470 E(ANGL)=38.806 | | E(DIHE)=9.472 E(IMPR)=7.829 E(VDW )=17.741 E(ELEC)=60.087 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3154.703 E(kin)=8046.495 temperature=451.187 | | Etotal =-11201.198 grad(E)=33.557 E(BOND)=2581.920 E(ANGL)=2200.835 | | E(DIHE)=2872.594 E(IMPR)=301.734 E(VDW )=449.998 E(ELEC)=-19710.118 | | E(HARM)=0.000 E(CDIH)=18.598 E(NCS )=0.000 E(NOE )=83.242 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.470 E(kin)=48.821 temperature=2.738 | | Etotal =156.111 grad(E)=0.282 E(BOND)=42.438 E(ANGL)=49.703 | | E(DIHE)=11.158 E(IMPR)=18.296 E(VDW )=55.628 E(ELEC)=134.361 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=9.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.04099 0.04516 0.02402 ang. mom. [amu A/ps] : 18275.35688 -82486.60849-199465.57288 kin. ener. [Kcal/mol] : 1.53575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-3807.139 E(kin)=7561.943 temperature=424.017 | | Etotal =-11369.082 grad(E)=32.781 E(BOND)=2525.383 E(ANGL)=2227.531 | | E(DIHE)=2860.012 E(IMPR)=431.901 E(VDW )=524.813 E(ELEC)=-20042.642 | | E(HARM)=0.000 E(CDIH)=25.386 E(NCS )=0.000 E(NOE )=78.533 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4111.011 E(kin)=7550.785 temperature=423.392 | | Etotal =-11661.795 grad(E)=32.765 E(BOND)=2544.689 E(ANGL)=2117.942 | | E(DIHE)=2871.232 E(IMPR)=326.643 E(VDW )=456.908 E(ELEC)=-20070.700 | | E(HARM)=0.000 E(CDIH)=12.499 E(NCS )=0.000 E(NOE )=78.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3963.480 E(kin)=7617.940 temperature=427.157 | | Etotal =-11581.420 grad(E)=32.630 E(BOND)=2498.608 E(ANGL)=2090.607 | | E(DIHE)=2882.582 E(IMPR)=348.547 E(VDW )=476.931 E(ELEC)=-19985.206 | | E(HARM)=0.000 E(CDIH)=20.877 E(NCS )=0.000 E(NOE )=85.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.125 E(kin)=47.460 temperature=2.661 | | Etotal =118.731 grad(E)=0.257 E(BOND)=45.191 E(ANGL)=46.227 | | E(DIHE)=11.008 E(IMPR)=25.514 E(VDW )=28.737 E(ELEC)=40.971 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=5.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4114.518 E(kin)=7605.924 temperature=426.483 | | Etotal =-11720.442 grad(E)=32.343 E(BOND)=2505.243 E(ANGL)=2125.038 | | E(DIHE)=2870.401 E(IMPR)=332.435 E(VDW )=447.870 E(ELEC)=-20114.505 | | E(HARM)=0.000 E(CDIH)=21.745 E(NCS )=0.000 E(NOE )=91.331 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4128.693 E(kin)=7579.988 temperature=425.029 | | Etotal =-11708.681 grad(E)=32.433 E(BOND)=2468.704 E(ANGL)=2094.642 | | E(DIHE)=2866.139 E(IMPR)=326.553 E(VDW )=437.555 E(ELEC)=-19999.483 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=80.134 | | 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)=48.826 E(kin)=54.652 temperature=3.064 | | Etotal =69.241 grad(E)=0.233 E(BOND)=37.597 E(ANGL)=31.111 | | E(DIHE)=10.310 E(IMPR)=10.969 E(VDW )=13.413 E(ELEC)=56.430 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=9.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4046.086 E(kin)=7598.964 temperature=426.093 | | Etotal =-11645.050 grad(E)=32.532 E(BOND)=2483.656 E(ANGL)=2092.624 | | E(DIHE)=2874.360 E(IMPR)=337.550 E(VDW )=457.243 E(ELEC)=-19992.344 | | E(HARM)=0.000 E(CDIH)=18.976 E(NCS )=0.000 E(NOE )=82.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.533 E(kin)=54.587 temperature=3.061 | | Etotal =116.166 grad(E)=0.264 E(BOND)=44.175 E(ANGL)=39.452 | | E(DIHE)=13.466 E(IMPR)=22.507 E(VDW )=29.841 E(ELEC)=49.824 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=7.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4266.545 E(kin)=7621.612 temperature=427.363 | | Etotal =-11888.157 grad(E)=31.954 E(BOND)=2424.675 E(ANGL)=2050.508 | | E(DIHE)=2874.471 E(IMPR)=304.730 E(VDW )=544.464 E(ELEC)=-20189.464 | | E(HARM)=0.000 E(CDIH)=23.002 E(NCS )=0.000 E(NOE )=79.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4239.745 E(kin)=7597.714 temperature=426.023 | | Etotal =-11837.458 grad(E)=32.309 E(BOND)=2462.224 E(ANGL)=2063.224 | | E(DIHE)=2868.266 E(IMPR)=305.427 E(VDW )=503.255 E(ELEC)=-20138.799 | | E(HARM)=0.000 E(CDIH)=14.523 E(NCS )=0.000 E(NOE )=84.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.537 E(kin)=39.262 temperature=2.202 | | Etotal =41.856 grad(E)=0.204 E(BOND)=35.635 E(ANGL)=31.589 | | E(DIHE)=8.009 E(IMPR)=9.288 E(VDW )=38.194 E(ELEC)=38.248 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=10.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4110.639 E(kin)=7598.547 temperature=426.070 | | Etotal =-11709.186 grad(E)=32.458 E(BOND)=2476.512 E(ANGL)=2082.824 | | E(DIHE)=2872.329 E(IMPR)=326.842 E(VDW )=472.581 E(ELEC)=-20041.163 | | E(HARM)=0.000 E(CDIH)=17.491 E(NCS )=0.000 E(NOE )=83.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.014 E(kin)=50.007 temperature=2.804 | | Etotal =133.444 grad(E)=0.267 E(BOND)=42.735 E(ANGL)=39.527 | | E(DIHE)=12.269 E(IMPR)=24.409 E(VDW )=39.375 E(ELEC)=83.121 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=9.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4222.864 E(kin)=7547.026 temperature=423.181 | | Etotal =-11769.890 grad(E)=32.495 E(BOND)=2492.795 E(ANGL)=2068.237 | | E(DIHE)=2882.291 E(IMPR)=288.952 E(VDW )=519.941 E(ELEC)=-20117.052 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=79.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4291.148 E(kin)=7573.380 temperature=424.659 | | Etotal =-11864.529 grad(E)=32.261 E(BOND)=2454.066 E(ANGL)=2064.073 | | E(DIHE)=2876.318 E(IMPR)=303.598 E(VDW )=506.103 E(ELEC)=-20156.507 | | E(HARM)=0.000 E(CDIH)=15.310 E(NCS )=0.000 E(NOE )=72.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.323 E(kin)=37.905 temperature=2.125 | | Etotal =48.492 grad(E)=0.175 E(BOND)=27.963 E(ANGL)=27.509 | | E(DIHE)=6.980 E(IMPR)=7.807 E(VDW )=40.036 E(ELEC)=53.505 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=9.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4155.766 E(kin)=7592.255 temperature=425.717 | | Etotal =-11748.022 grad(E)=32.408 E(BOND)=2470.900 E(ANGL)=2078.137 | | E(DIHE)=2873.326 E(IMPR)=321.031 E(VDW )=480.961 E(ELEC)=-20069.999 | | E(HARM)=0.000 E(CDIH)=16.946 E(NCS )=0.000 E(NOE )=80.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.608 E(kin)=48.513 temperature=2.720 | | Etotal =135.896 grad(E)=0.262 E(BOND)=40.739 E(ANGL)=37.774 | | E(DIHE)=11.316 E(IMPR)=23.736 E(VDW )=42.122 E(ELEC)=91.608 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=10.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.03797 0.01402 -0.04265 ang. mom. [amu A/ps] : 38126.31160 16533.13294 26394.40232 kin. ener. [Kcal/mol] : 1.23605 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-4370.871 E(kin)=7275.010 temperature=407.928 | | Etotal =-11645.881 grad(E)=32.216 E(BOND)=2447.900 E(ANGL)=2121.560 | | E(DIHE)=2882.291 E(IMPR)=404.533 E(VDW )=519.941 E(ELEC)=-20117.052 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=79.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5151.747 E(kin)=7140.909 temperature=400.409 | | Etotal =-12292.656 grad(E)=31.083 E(BOND)=2411.638 E(ANGL)=1873.798 | | E(DIHE)=2875.150 E(IMPR)=338.381 E(VDW )=507.989 E(ELEC)=-20403.256 | | E(HARM)=0.000 E(CDIH)=20.436 E(NCS )=0.000 E(NOE )=83.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4851.338 E(kin)=7225.797 temperature=405.169 | | Etotal =-12077.136 grad(E)=31.456 E(BOND)=2375.927 E(ANGL)=1988.824 | | E(DIHE)=2884.550 E(IMPR)=334.906 E(VDW )=475.001 E(ELEC)=-20231.386 | | E(HARM)=0.000 E(CDIH)=16.126 E(NCS )=0.000 E(NOE )=78.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=222.006 E(kin)=63.922 temperature=3.584 | | Etotal =188.462 grad(E)=0.357 E(BOND)=45.269 E(ANGL)=70.385 | | E(DIHE)=6.384 E(IMPR)=19.823 E(VDW )=34.691 E(ELEC)=98.268 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=7.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5380.064 E(kin)=7151.845 temperature=401.022 | | Etotal =-12531.908 grad(E)=30.592 E(BOND)=2326.118 E(ANGL)=1911.840 | | E(DIHE)=2866.407 E(IMPR)=320.632 E(VDW )=608.609 E(ELEC)=-20657.524 | | E(HARM)=0.000 E(CDIH)=12.726 E(NCS )=0.000 E(NOE )=79.286 | | 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)=-5309.070 E(kin)=7161.002 temperature=401.535 | | Etotal =-12470.072 grad(E)=31.021 E(BOND)=2327.654 E(ANGL)=1932.126 | | E(DIHE)=2866.638 E(IMPR)=319.277 E(VDW )=528.412 E(ELEC)=-20543.282 | | E(HARM)=0.000 E(CDIH)=15.311 E(NCS )=0.000 E(NOE )=83.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.792 E(kin)=43.683 temperature=2.449 | | Etotal =82.924 grad(E)=0.267 E(BOND)=31.677 E(ANGL)=37.318 | | E(DIHE)=8.848 E(IMPR)=9.325 E(VDW )=40.585 E(ELEC)=84.451 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=5.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5080.204 E(kin)=7193.400 temperature=403.352 | | Etotal =-12273.604 grad(E)=31.238 E(BOND)=2351.790 E(ANGL)=1960.475 | | E(DIHE)=2875.594 E(IMPR)=327.091 E(VDW )=501.706 E(ELEC)=-20387.334 | | E(HARM)=0.000 E(CDIH)=15.719 E(NCS )=0.000 E(NOE )=81.355 | | 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 100 steps ----------------------- | E(kin)+E(total)=284.700 E(kin)=63.614 temperature=3.567 | | Etotal =244.534 grad(E)=0.383 E(BOND)=45.923 E(ANGL)=63.063 | | E(DIHE)=11.821 E(IMPR)=17.350 E(VDW )=46.244 E(ELEC)=180.870 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=6.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5329.493 E(kin)=7052.295 temperature=395.440 | | Etotal =-12381.788 grad(E)=31.115 E(BOND)=2345.783 E(ANGL)=1912.961 | | E(DIHE)=2886.723 E(IMPR)=296.045 E(VDW )=599.361 E(ELEC)=-20513.414 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=78.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5355.713 E(kin)=7126.377 temperature=399.594 | | Etotal =-12482.090 grad(E)=30.959 E(BOND)=2322.713 E(ANGL)=1927.063 | | E(DIHE)=2868.169 E(IMPR)=320.417 E(VDW )=604.097 E(ELEC)=-20627.239 | | E(HARM)=0.000 E(CDIH)=19.703 E(NCS )=0.000 E(NOE )=82.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.275 E(kin)=42.037 temperature=2.357 | | Etotal =45.585 grad(E)=0.309 E(BOND)=31.199 E(ANGL)=39.569 | | E(DIHE)=16.490 E(IMPR)=14.754 E(VDW )=39.799 E(ELEC)=65.344 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5172.040 E(kin)=7171.059 temperature=402.099 | | Etotal =-12343.099 grad(E)=31.145 E(BOND)=2342.098 E(ANGL)=1949.338 | | E(DIHE)=2873.119 E(IMPR)=324.866 E(VDW )=535.837 E(ELEC)=-20467.302 | | E(HARM)=0.000 E(CDIH)=17.047 E(NCS )=0.000 E(NOE )=81.899 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=266.357 E(kin)=65.461 temperature=3.671 | | Etotal =224.090 grad(E)=0.383 E(BOND)=43.798 E(ANGL)=58.492 | | E(DIHE)=14.002 E(IMPR)=16.827 E(VDW )=65.448 E(ELEC)=189.796 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=6.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5373.697 E(kin)=7127.704 temperature=399.668 | | Etotal =-12501.402 grad(E)=30.934 E(BOND)=2314.605 E(ANGL)=1922.889 | | E(DIHE)=2901.513 E(IMPR)=311.075 E(VDW )=628.871 E(ELEC)=-20680.748 | | E(HARM)=0.000 E(CDIH)=17.812 E(NCS )=0.000 E(NOE )=82.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5299.426 E(kin)=7140.737 temperature=400.399 | | Etotal =-12440.163 grad(E)=30.983 E(BOND)=2331.793 E(ANGL)=1892.976 | | E(DIHE)=2903.227 E(IMPR)=306.528 E(VDW )=621.863 E(ELEC)=-20588.591 | | E(HARM)=0.000 E(CDIH)=16.902 E(NCS )=0.000 E(NOE )=75.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.899 E(kin)=46.450 temperature=2.605 | | Etotal =71.314 grad(E)=0.226 E(BOND)=28.744 E(ANGL)=37.631 | | E(DIHE)=8.467 E(IMPR)=12.358 E(VDW )=20.672 E(ELEC)=79.965 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=8.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5203.887 E(kin)=7163.478 temperature=401.674 | | Etotal =-12367.365 grad(E)=31.104 E(BOND)=2339.522 E(ANGL)=1935.247 | | E(DIHE)=2880.646 E(IMPR)=320.282 E(VDW )=557.343 E(ELEC)=-20497.625 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=80.209 | | 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 200 steps ----------------------- | E(kin)+E(total)=238.646 E(kin)=62.655 temperature=3.513 | | Etotal =201.743 grad(E)=0.358 E(BOND)=40.806 E(ANGL)=59.293 | | E(DIHE)=18.301 E(IMPR)=17.708 E(VDW )=68.608 E(ELEC)=177.127 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.00828 -0.00435 0.00365 ang. mom. [amu A/ps] : -68283.62512-265910.16602-164203.32163 kin. ener. [Kcal/mol] : 0.03603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-5600.552 E(kin)=6759.901 temperature=379.045 | | Etotal =-12360.453 grad(E)=30.810 E(BOND)=2279.422 E(ANGL)=1974.590 | | E(DIHE)=2901.513 E(IMPR)=435.505 E(VDW )=628.871 E(ELEC)=-20680.748 | | E(HARM)=0.000 E(CDIH)=17.812 E(NCS )=0.000 E(NOE )=82.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6247.460 E(kin)=6684.935 temperature=374.841 | | Etotal =-12932.396 grad(E)=30.224 E(BOND)=2182.017 E(ANGL)=1817.356 | | E(DIHE)=2895.758 E(IMPR)=300.293 E(VDW )=507.444 E(ELEC)=-20743.678 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=94.324 | | 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)=-6027.222 E(kin)=6765.968 temperature=379.385 | | Etotal =-12793.189 grad(E)=30.139 E(BOND)=2224.995 E(ANGL)=1841.235 | | E(DIHE)=2886.079 E(IMPR)=340.022 E(VDW )=525.270 E(ELEC)=-20705.572 | | E(HARM)=0.000 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=79.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.983 E(kin)=60.205 temperature=3.376 | | Etotal =170.648 grad(E)=0.298 E(BOND)=45.048 E(ANGL)=53.152 | | E(DIHE)=7.356 E(IMPR)=29.657 E(VDW )=46.351 E(ELEC)=41.917 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=8.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6291.470 E(kin)=6688.238 temperature=375.026 | | Etotal =-12979.708 grad(E)=29.953 E(BOND)=2157.188 E(ANGL)=1864.311 | | E(DIHE)=2869.909 E(IMPR)=318.248 E(VDW )=597.393 E(ELEC)=-20877.178 | | E(HARM)=0.000 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=78.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6293.841 E(kin)=6693.037 temperature=375.296 | | Etotal =-12986.879 grad(E)=29.838 E(BOND)=2193.411 E(ANGL)=1802.316 | | E(DIHE)=2882.335 E(IMPR)=314.421 E(VDW )=629.925 E(ELEC)=-20911.514 | | E(HARM)=0.000 E(CDIH)=16.880 E(NCS )=0.000 E(NOE )=85.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.174 E(kin)=40.536 temperature=2.273 | | Etotal =38.220 grad(E)=0.211 E(BOND)=45.517 E(ANGL)=36.289 | | E(DIHE)=14.377 E(IMPR)=12.914 E(VDW )=58.046 E(ELEC)=68.687 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=6.587 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6160.532 E(kin)=6729.502 temperature=377.340 | | Etotal =-12890.034 grad(E)=29.988 E(BOND)=2209.203 E(ANGL)=1821.775 | | E(DIHE)=2884.207 E(IMPR)=327.222 E(VDW )=577.598 E(ELEC)=-20808.543 | | E(HARM)=0.000 E(CDIH)=16.306 E(NCS )=0.000 E(NOE )=82.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.261 E(kin)=62.957 temperature=3.530 | | Etotal =157.066 grad(E)=0.299 E(BOND)=47.958 E(ANGL)=49.494 | | E(DIHE)=11.572 E(IMPR)=26.211 E(VDW )=74.142 E(ELEC)=117.646 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=8.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6373.525 E(kin)=6653.879 temperature=373.100 | | Etotal =-13027.405 grad(E)=29.974 E(BOND)=2203.173 E(ANGL)=1824.251 | | E(DIHE)=2893.193 E(IMPR)=318.080 E(VDW )=570.086 E(ELEC)=-20933.579 | | E(HARM)=0.000 E(CDIH)=18.778 E(NCS )=0.000 E(NOE )=78.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6333.921 E(kin)=6697.377 temperature=375.539 | | Etotal =-13031.298 grad(E)=29.825 E(BOND)=2188.248 E(ANGL)=1812.315 | | E(DIHE)=2893.374 E(IMPR)=325.494 E(VDW )=581.340 E(ELEC)=-20926.252 | | E(HARM)=0.000 E(CDIH)=15.003 E(NCS )=0.000 E(NOE )=79.180 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.227 E(kin)=29.242 temperature=1.640 | | Etotal =42.395 grad(E)=0.184 E(BOND)=36.096 E(ANGL)=32.988 | | E(DIHE)=7.631 E(IMPR)=13.603 E(VDW )=14.199 E(ELEC)=31.240 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=3.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6218.328 E(kin)=6718.794 temperature=376.740 | | Etotal =-12937.122 grad(E)=29.934 E(BOND)=2202.218 E(ANGL)=1818.622 | | E(DIHE)=2887.263 E(IMPR)=326.646 E(VDW )=578.845 E(ELEC)=-20847.780 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=81.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.297 E(kin)=56.186 temperature=3.150 | | Etotal =146.561 grad(E)=0.277 E(BOND)=45.444 E(ANGL)=44.897 | | E(DIHE)=11.285 E(IMPR)=22.811 E(VDW )=61.115 E(ELEC)=112.389 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=7.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6339.338 E(kin)=6694.303 temperature=375.366 | | Etotal =-13033.641 grad(E)=29.736 E(BOND)=2173.753 E(ANGL)=1829.014 | | E(DIHE)=2864.159 E(IMPR)=290.505 E(VDW )=636.393 E(ELEC)=-20931.354 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=91.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6372.760 E(kin)=6684.215 temperature=374.801 | | Etotal =-13056.975 grad(E)=29.777 E(BOND)=2181.497 E(ANGL)=1811.822 | | E(DIHE)=2884.377 E(IMPR)=314.084 E(VDW )=615.573 E(ELEC)=-20957.582 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=78.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.231 E(kin)=31.521 temperature=1.767 | | Etotal =34.247 grad(E)=0.154 E(BOND)=39.193 E(ANGL)=23.589 | | E(DIHE)=11.069 E(IMPR)=10.374 E(VDW )=35.858 E(ELEC)=48.149 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6256.936 E(kin)=6710.149 temperature=376.255 | | Etotal =-12967.085 grad(E)=29.895 E(BOND)=2197.038 E(ANGL)=1816.922 | | E(DIHE)=2886.541 E(IMPR)=323.505 E(VDW )=588.027 E(ELEC)=-20875.230 | | E(HARM)=0.000 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=80.485 | | 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 200 steps ----------------------- | E(kin)+E(total)=171.600 E(kin)=53.293 temperature=2.988 | | Etotal =138.191 grad(E)=0.261 E(BOND)=44.871 E(ANGL)=40.738 | | E(DIHE)=11.301 E(IMPR)=21.137 E(VDW )=58.100 E(ELEC)=110.967 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=7.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.01440 0.06460 0.03817 ang. mom. [amu A/ps] : 254884.50323-222090.11287 140466.40943 kin. ener. [Kcal/mol] : 2.08676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-6754.943 E(kin)=6152.775 temperature=345.002 | | Etotal =-12907.718 grad(E)=29.626 E(BOND)=2135.661 E(ANGL)=1876.826 | | E(DIHE)=2864.159 E(IMPR)=406.707 E(VDW )=636.393 E(ELEC)=-20931.354 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=91.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7243.642 E(kin)=6239.897 temperature=349.887 | | Etotal =-13483.539 grad(E)=29.128 E(BOND)=2113.266 E(ANGL)=1755.559 | | E(DIHE)=2875.812 E(IMPR)=344.985 E(VDW )=656.912 E(ELEC)=-21319.266 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=77.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6994.909 E(kin)=6304.310 temperature=353.499 | | Etotal =-13299.219 grad(E)=29.183 E(BOND)=2132.628 E(ANGL)=1770.946 | | E(DIHE)=2876.369 E(IMPR)=346.365 E(VDW )=674.082 E(ELEC)=-21186.412 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=75.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.627 E(kin)=46.852 temperature=2.627 | | Etotal =175.047 grad(E)=0.289 E(BOND)=39.527 E(ANGL)=35.339 | | E(DIHE)=8.795 E(IMPR)=16.451 E(VDW )=24.910 E(ELEC)=133.610 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=7.075 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7495.667 E(kin)=6284.500 temperature=352.388 | | Etotal =-13780.168 grad(E)=28.308 E(BOND)=2037.126 E(ANGL)=1697.702 | | E(DIHE)=2887.465 E(IMPR)=308.163 E(VDW )=716.024 E(ELEC)=-21525.320 | | E(HARM)=0.000 E(CDIH)=19.895 E(NCS )=0.000 E(NOE )=78.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7369.186 E(kin)=6272.477 temperature=351.714 | | Etotal =-13641.662 grad(E)=28.770 E(BOND)=2092.208 E(ANGL)=1717.609 | | E(DIHE)=2886.026 E(IMPR)=324.088 E(VDW )=663.482 E(ELEC)=-21418.624 | | E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=78.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.371 E(kin)=37.672 temperature=2.112 | | Etotal =90.982 grad(E)=0.310 E(BOND)=35.031 E(ANGL)=23.138 | | E(DIHE)=4.250 E(IMPR)=10.824 E(VDW )=35.879 E(ELEC)=78.883 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7182.047 E(kin)=6288.393 temperature=352.606 | | Etotal =-13470.441 grad(E)=28.977 E(BOND)=2112.418 E(ANGL)=1744.277 | | E(DIHE)=2881.197 E(IMPR)=335.227 E(VDW )=668.782 E(ELEC)=-21302.518 | | E(HARM)=0.000 E(CDIH)=13.336 E(NCS )=0.000 E(NOE )=76.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.897 E(kin)=45.393 temperature=2.545 | | Etotal =220.854 grad(E)=0.364 E(BOND)=42.464 E(ANGL)=40.041 | | E(DIHE)=8.428 E(IMPR)=17.831 E(VDW )=31.336 E(ELEC)=159.743 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7490.575 E(kin)=6320.613 temperature=354.413 | | Etotal =-13811.189 grad(E)=28.381 E(BOND)=2081.900 E(ANGL)=1636.993 | | E(DIHE)=2879.889 E(IMPR)=314.280 E(VDW )=706.229 E(ELEC)=-21522.003 | | E(HARM)=0.000 E(CDIH)=16.014 E(NCS )=0.000 E(NOE )=75.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7503.528 E(kin)=6242.897 temperature=350.055 | | Etotal =-13746.425 grad(E)=28.615 E(BOND)=2075.348 E(ANGL)=1701.638 | | E(DIHE)=2880.197 E(IMPR)=303.192 E(VDW )=667.699 E(ELEC)=-21474.520 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=86.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.826 E(kin)=35.930 temperature=2.015 | | Etotal =38.705 grad(E)=0.216 E(BOND)=37.711 E(ANGL)=28.684 | | E(DIHE)=5.181 E(IMPR)=13.021 E(VDW )=35.682 E(ELEC)=28.639 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=6.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7289.207 E(kin)=6273.228 temperature=351.756 | | Etotal =-13562.435 grad(E)=28.856 E(BOND)=2100.061 E(ANGL)=1730.064 | | E(DIHE)=2880.864 E(IMPR)=324.549 E(VDW )=668.421 E(ELEC)=-21359.852 | | E(HARM)=0.000 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=80.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.130 E(kin)=47.581 temperature=2.668 | | Etotal =223.479 grad(E)=0.365 E(BOND)=44.515 E(ANGL)=41.799 | | E(DIHE)=7.518 E(IMPR)=22.283 E(VDW )=32.853 E(ELEC)=154.465 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=8.054 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7638.393 E(kin)=6289.299 temperature=352.657 | | Etotal =-13927.692 grad(E)=28.068 E(BOND)=2046.655 E(ANGL)=1635.120 | | E(DIHE)=2888.153 E(IMPR)=301.196 E(VDW )=712.371 E(ELEC)=-21615.775 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=92.693 | | 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)=-7583.359 E(kin)=6258.557 temperature=350.933 | | Etotal =-13841.916 grad(E)=28.511 E(BOND)=2072.375 E(ANGL)=1679.291 | | E(DIHE)=2879.070 E(IMPR)=298.036 E(VDW )=739.083 E(ELEC)=-21599.232 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=76.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.520 E(kin)=34.615 temperature=1.941 | | Etotal =51.572 grad(E)=0.291 E(BOND)=32.224 E(ANGL)=28.245 | | E(DIHE)=6.185 E(IMPR)=11.279 E(VDW )=32.938 E(ELEC)=54.091 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7362.745 E(kin)=6269.560 temperature=351.550 | | Etotal =-13632.306 grad(E)=28.770 E(BOND)=2093.140 E(ANGL)=1717.371 | | E(DIHE)=2880.415 E(IMPR)=317.920 E(VDW )=686.086 E(ELEC)=-21419.697 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=79.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=246.307 E(kin)=45.143 temperature=2.531 | | Etotal =229.712 grad(E)=0.378 E(BOND)=43.468 E(ANGL)=44.645 | | E(DIHE)=7.250 E(IMPR)=23.152 E(VDW )=44.910 E(ELEC)=171.378 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=8.131 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.00367 -0.00028 0.00455 ang. mom. [amu A/ps] : 22437.08938-139921.66217-188725.61405 kin. ener. [Kcal/mol] : 0.01224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-8003.592 E(kin)=5790.643 temperature=324.696 | | Etotal =-13794.235 grad(E)=28.038 E(BOND)=2011.985 E(ANGL)=1682.770 | | E(DIHE)=2888.153 E(IMPR)=421.674 E(VDW )=712.371 E(ELEC)=-21615.775 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=92.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8446.937 E(kin)=5826.995 temperature=326.734 | | Etotal =-14273.932 grad(E)=27.623 E(BOND)=2008.680 E(ANGL)=1523.930 | | E(DIHE)=2887.550 E(IMPR)=301.337 E(VDW )=727.762 E(ELEC)=-21811.078 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=74.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8234.297 E(kin)=5851.796 temperature=328.125 | | Etotal =-14086.092 grad(E)=27.822 E(BOND)=2018.262 E(ANGL)=1616.064 | | E(DIHE)=2894.054 E(IMPR)=320.617 E(VDW )=716.434 E(ELEC)=-21742.453 | | E(HARM)=0.000 E(CDIH)=13.125 E(NCS )=0.000 E(NOE )=77.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.702 E(kin)=34.925 temperature=1.958 | | Etotal =147.316 grad(E)=0.217 E(BOND)=27.963 E(ANGL)=51.878 | | E(DIHE)=5.711 E(IMPR)=30.693 E(VDW )=14.271 E(ELEC)=68.350 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=8.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8514.843 E(kin)=5843.318 temperature=327.650 | | Etotal =-14358.161 grad(E)=27.149 E(BOND)=1954.474 E(ANGL)=1573.514 | | E(DIHE)=2864.448 E(IMPR)=289.632 E(VDW )=769.656 E(ELEC)=-21906.074 | | E(HARM)=0.000 E(CDIH)=12.808 E(NCS )=0.000 E(NOE )=83.381 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8471.324 E(kin)=5803.215 temperature=325.401 | | Etotal =-14274.539 grad(E)=27.538 E(BOND)=1992.703 E(ANGL)=1585.457 | | E(DIHE)=2875.982 E(IMPR)=300.176 E(VDW )=783.086 E(ELEC)=-21904.337 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=80.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.368 E(kin)=30.421 temperature=1.706 | | Etotal =44.916 grad(E)=0.176 E(BOND)=32.403 E(ANGL)=26.462 | | E(DIHE)=10.942 E(IMPR)=11.083 E(VDW )=26.420 E(ELEC)=60.452 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=7.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8352.810 E(kin)=5827.505 temperature=326.763 | | Etotal =-14180.316 grad(E)=27.680 E(BOND)=2005.483 E(ANGL)=1600.760 | | E(DIHE)=2885.018 E(IMPR)=310.397 E(VDW )=749.760 E(ELEC)=-21823.395 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=79.187 | | 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)=160.545 E(kin)=40.776 temperature=2.286 | | Etotal =144.006 grad(E)=0.244 E(BOND)=32.852 E(ANGL)=43.931 | | E(DIHE)=12.563 E(IMPR)=25.237 E(VDW )=39.516 E(ELEC)=103.512 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=8.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8566.318 E(kin)=5768.728 temperature=323.467 | | Etotal =-14335.046 grad(E)=27.883 E(BOND)=2025.423 E(ANGL)=1587.720 | | E(DIHE)=2854.614 E(IMPR)=328.676 E(VDW )=775.872 E(ELEC)=-21995.565 | | E(HARM)=0.000 E(CDIH)=12.843 E(NCS )=0.000 E(NOE )=75.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8569.635 E(kin)=5802.690 temperature=325.371 | | Etotal =-14372.325 grad(E)=27.479 E(BOND)=1993.661 E(ANGL)=1584.270 | | E(DIHE)=2862.561 E(IMPR)=311.484 E(VDW )=750.835 E(ELEC)=-21967.807 | | E(HARM)=0.000 E(CDIH)=15.757 E(NCS )=0.000 E(NOE )=76.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.939 E(kin)=42.433 temperature=2.379 | | Etotal =58.479 grad(E)=0.289 E(BOND)=37.151 E(ANGL)=26.563 | | E(DIHE)=7.705 E(IMPR)=10.227 E(VDW )=14.539 E(ELEC)=43.447 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=5.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8425.085 E(kin)=5819.233 temperature=326.299 | | Etotal =-14244.319 grad(E)=27.613 E(BOND)=2001.542 E(ANGL)=1595.264 | | E(DIHE)=2877.533 E(IMPR)=310.759 E(VDW )=750.118 E(ELEC)=-21871.532 | | E(HARM)=0.000 E(CDIH)=13.568 E(NCS )=0.000 E(NOE )=78.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.419 E(kin)=42.959 temperature=2.409 | | Etotal =152.177 grad(E)=0.276 E(BOND)=34.794 E(ANGL)=39.778 | | E(DIHE)=15.397 E(IMPR)=21.442 E(VDW )=33.342 E(ELEC)=111.385 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=7.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8651.788 E(kin)=5819.803 temperature=326.331 | | Etotal =-14471.591 grad(E)=27.321 E(BOND)=1945.659 E(ANGL)=1586.390 | | E(DIHE)=2870.297 E(IMPR)=303.297 E(VDW )=914.316 E(ELEC)=-22177.345 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=73.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8604.786 E(kin)=5806.545 temperature=325.588 | | Etotal =-14411.330 grad(E)=27.450 E(BOND)=1996.507 E(ANGL)=1577.458 | | E(DIHE)=2868.645 E(IMPR)=308.108 E(VDW )=842.425 E(ELEC)=-22090.253 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=73.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.724 E(kin)=23.894 temperature=1.340 | | Etotal =37.307 grad(E)=0.119 E(BOND)=35.008 E(ANGL)=21.015 | | E(DIHE)=9.120 E(IMPR)=17.000 E(VDW )=45.925 E(ELEC)=74.115 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=3.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8470.010 E(kin)=5816.061 temperature=326.121 | | Etotal =-14286.072 grad(E)=27.573 E(BOND)=2000.283 E(ANGL)=1590.812 | | E(DIHE)=2875.311 E(IMPR)=310.096 E(VDW )=773.195 E(ELEC)=-21926.213 | | E(HARM)=0.000 E(CDIH)=13.322 E(NCS )=0.000 E(NOE )=77.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.936 E(kin)=39.459 temperature=2.213 | | Etotal =151.481 grad(E)=0.257 E(BOND)=34.916 E(ANGL)=36.831 | | E(DIHE)=14.608 E(IMPR)=20.454 E(VDW )=54.393 E(ELEC)=140.172 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=7.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.01210 -0.02257 0.00347 ang. mom. [amu A/ps] : 26602.41284 6882.26251-219574.08964 kin. ener. [Kcal/mol] : 0.23873 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-8970.884 E(kin)=5364.118 temperature=300.780 | | Etotal =-14335.002 grad(E)=27.472 E(BOND)=1916.735 E(ANGL)=1632.839 | | E(DIHE)=2870.297 E(IMPR)=422.360 E(VDW )=914.316 E(ELEC)=-22177.345 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=73.645 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9513.481 E(kin)=5351.135 temperature=300.052 | | Etotal =-14864.615 grad(E)=26.791 E(BOND)=1907.223 E(ANGL)=1515.202 | | E(DIHE)=2875.825 E(IMPR)=312.285 E(VDW )=794.991 E(ELEC)=-22352.442 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=71.259 | | 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)=-9302.346 E(kin)=5416.362 temperature=303.709 | | Etotal =-14718.708 grad(E)=26.925 E(BOND)=1922.172 E(ANGL)=1522.215 | | E(DIHE)=2877.514 E(IMPR)=322.744 E(VDW )=811.412 E(ELEC)=-22260.662 | | E(HARM)=0.000 E(CDIH)=14.313 E(NCS )=0.000 E(NOE )=71.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.587 E(kin)=46.315 temperature=2.597 | | Etotal =151.966 grad(E)=0.241 E(BOND)=43.691 E(ANGL)=34.328 | | E(DIHE)=5.201 E(IMPR)=22.767 E(VDW )=41.656 E(ELEC)=60.622 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=4.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9695.378 E(kin)=5348.029 temperature=299.877 | | Etotal =-15043.407 grad(E)=26.366 E(BOND)=1910.835 E(ANGL)=1449.464 | | E(DIHE)=2876.344 E(IMPR)=280.474 E(VDW )=872.806 E(ELEC)=-22531.030 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=84.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9616.347 E(kin)=5371.710 temperature=301.205 | | Etotal =-14988.057 grad(E)=26.563 E(BOND)=1891.126 E(ANGL)=1479.226 | | E(DIHE)=2879.066 E(IMPR)=301.814 E(VDW )=820.531 E(ELEC)=-22448.265 | | E(HARM)=0.000 E(CDIH)=13.207 E(NCS )=0.000 E(NOE )=75.238 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.112 E(kin)=29.510 temperature=1.655 | | Etotal =62.042 grad(E)=0.157 E(BOND)=32.302 E(ANGL)=21.198 | | E(DIHE)=8.449 E(IMPR)=12.917 E(VDW )=29.792 E(ELEC)=73.813 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=10.286 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9459.347 E(kin)=5394.036 temperature=302.457 | | Etotal =-14853.383 grad(E)=26.744 E(BOND)=1906.649 E(ANGL)=1500.720 | | E(DIHE)=2878.290 E(IMPR)=312.279 E(VDW )=815.972 E(ELEC)=-22354.464 | | E(HARM)=0.000 E(CDIH)=13.760 E(NCS )=0.000 E(NOE )=73.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.496 E(kin)=44.793 temperature=2.512 | | Etotal =177.788 grad(E)=0.272 E(BOND)=41.438 E(ANGL)=35.720 | | E(DIHE)=7.058 E(IMPR)=21.263 E(VDW )=36.499 E(ELEC)=115.587 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=8.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9626.306 E(kin)=5392.521 temperature=302.372 | | Etotal =-15018.827 grad(E)=26.422 E(BOND)=1930.695 E(ANGL)=1418.419 | | E(DIHE)=2878.410 E(IMPR)=294.606 E(VDW )=925.467 E(ELEC)=-22549.476 | | E(HARM)=0.000 E(CDIH)=16.719 E(NCS )=0.000 E(NOE )=66.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9668.859 E(kin)=5342.694 temperature=299.578 | | Etotal =-15011.554 grad(E)=26.519 E(BOND)=1896.202 E(ANGL)=1467.119 | | E(DIHE)=2877.177 E(IMPR)=290.125 E(VDW )=926.325 E(ELEC)=-22557.120 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=74.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.519 E(kin)=33.145 temperature=1.859 | | Etotal =41.898 grad(E)=0.224 E(BOND)=29.905 E(ANGL)=24.263 | | E(DIHE)=8.979 E(IMPR)=13.790 E(VDW )=20.818 E(ELEC)=28.857 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=9.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9529.184 E(kin)=5376.922 temperature=301.498 | | Etotal =-14906.106 grad(E)=26.669 E(BOND)=1903.167 E(ANGL)=1489.520 | | E(DIHE)=2877.919 E(IMPR)=304.895 E(VDW )=852.756 E(ELEC)=-22422.016 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=73.671 | | 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 150 steps ----------------------- | E(kin)+E(total)=194.552 E(kin)=47.849 temperature=2.683 | | Etotal =164.976 grad(E)=0.278 E(BOND)=38.303 E(ANGL)=36.024 | | E(DIHE)=7.770 E(IMPR)=21.768 E(VDW )=61.146 E(ELEC)=135.318 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=8.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9823.736 E(kin)=5414.920 temperature=303.628 | | Etotal =-15238.656 grad(E)=26.085 E(BOND)=1863.976 E(ANGL)=1402.203 | | E(DIHE)=2877.097 E(IMPR)=304.068 E(VDW )=928.113 E(ELEC)=-22710.087 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=83.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9747.295 E(kin)=5375.229 temperature=301.403 | | Etotal =-15122.524 grad(E)=26.463 E(BOND)=1885.881 E(ANGL)=1468.023 | | E(DIHE)=2877.889 E(IMPR)=292.686 E(VDW )=913.364 E(ELEC)=-22653.581 | | E(HARM)=0.000 E(CDIH)=14.687 E(NCS )=0.000 E(NOE )=78.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.322 E(kin)=32.751 temperature=1.836 | | Etotal =47.385 grad(E)=0.236 E(BOND)=33.166 E(ANGL)=27.639 | | E(DIHE)=3.649 E(IMPR)=9.850 E(VDW )=27.133 E(ELEC)=49.335 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9583.712 E(kin)=5376.499 temperature=301.474 | | Etotal =-14960.211 grad(E)=26.617 E(BOND)=1898.845 E(ANGL)=1484.146 | | E(DIHE)=2877.911 E(IMPR)=301.843 E(VDW )=867.908 E(ELEC)=-22479.907 | | E(HARM)=0.000 E(CDIH)=14.159 E(NCS )=0.000 E(NOE )=74.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.657 E(kin)=44.563 temperature=2.499 | | Etotal =172.499 grad(E)=0.283 E(BOND)=37.833 E(ANGL)=35.368 | | E(DIHE)=6.972 E(IMPR)=20.189 E(VDW )=60.637 E(ELEC)=156.192 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=8.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.02403 0.00733 0.00435 ang. mom. [amu A/ps] :-128001.27568 -51985.44082 -73410.41736 kin. ener. [Kcal/mol] : 0.23243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-10255.749 E(kin)=4867.724 temperature=272.946 | | Etotal =-15123.472 grad(E)=26.318 E(BOND)=1836.033 E(ANGL)=1445.409 | | E(DIHE)=2877.097 E(IMPR)=403.989 E(VDW )=928.113 E(ELEC)=-22710.087 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=83.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10629.858 E(kin)=4911.206 temperature=275.384 | | Etotal =-15541.064 grad(E)=25.727 E(BOND)=1815.225 E(ANGL)=1351.862 | | E(DIHE)=2884.935 E(IMPR)=304.891 E(VDW )=888.434 E(ELEC)=-22875.526 | | E(HARM)=0.000 E(CDIH)=14.237 E(NCS )=0.000 E(NOE )=74.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10474.283 E(kin)=4951.324 temperature=277.633 | | Etotal =-15425.607 grad(E)=25.785 E(BOND)=1831.744 E(ANGL)=1374.633 | | E(DIHE)=2884.040 E(IMPR)=304.663 E(VDW )=900.891 E(ELEC)=-22814.759 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=79.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.241 E(kin)=30.825 temperature=1.728 | | Etotal =112.946 grad(E)=0.219 E(BOND)=26.638 E(ANGL)=31.243 | | E(DIHE)=5.681 E(IMPR)=26.466 E(VDW )=9.762 E(ELEC)=59.348 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=7.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10664.443 E(kin)=4894.996 temperature=274.475 | | Etotal =-15559.439 grad(E)=25.584 E(BOND)=1813.671 E(ANGL)=1383.163 | | E(DIHE)=2903.604 E(IMPR)=276.331 E(VDW )=997.600 E(ELEC)=-23025.039 | | E(HARM)=0.000 E(CDIH)=15.477 E(NCS )=0.000 E(NOE )=75.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10679.602 E(kin)=4907.561 temperature=275.179 | | Etotal =-15587.163 grad(E)=25.518 E(BOND)=1823.361 E(ANGL)=1355.673 | | E(DIHE)=2894.740 E(IMPR)=283.172 E(VDW )=980.539 E(ELEC)=-23013.804 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=74.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.667 E(kin)=27.027 temperature=1.515 | | Etotal =33.840 grad(E)=0.127 E(BOND)=23.034 E(ANGL)=19.354 | | E(DIHE)=8.675 E(IMPR)=14.661 E(VDW )=51.612 E(ELEC)=60.517 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=3.837 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10576.943 E(kin)=4929.443 temperature=276.406 | | Etotal =-15506.385 grad(E)=25.652 E(BOND)=1827.552 E(ANGL)=1365.153 | | E(DIHE)=2889.390 E(IMPR)=293.918 E(VDW )=940.715 E(ELEC)=-22914.282 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=76.743 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.527 E(kin)=36.320 temperature=2.037 | | Etotal =116.086 grad(E)=0.223 E(BOND)=25.252 E(ANGL)=27.663 | | E(DIHE)=9.077 E(IMPR)=23.941 E(VDW )=54.457 E(ELEC)=116.176 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=6.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10878.297 E(kin)=4900.843 temperature=274.803 | | Etotal =-15779.140 grad(E)=25.140 E(BOND)=1796.354 E(ANGL)=1314.563 | | E(DIHE)=2886.730 E(IMPR)=276.890 E(VDW )=1035.768 E(ELEC)=-23178.566 | | E(HARM)=0.000 E(CDIH)=14.923 E(NCS )=0.000 E(NOE )=74.197 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10771.309 E(kin)=4930.718 temperature=276.478 | | Etotal =-15702.027 grad(E)=25.379 E(BOND)=1804.030 E(ANGL)=1359.478 | | E(DIHE)=2888.293 E(IMPR)=284.084 E(VDW )=961.462 E(ELEC)=-23088.031 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=73.773 | | 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)=70.555 E(kin)=28.987 temperature=1.625 | | Etotal =72.737 grad(E)=0.134 E(BOND)=24.768 E(ANGL)=27.673 | | E(DIHE)=6.755 E(IMPR)=10.354 E(VDW )=41.044 E(ELEC)=72.240 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=4.807 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10641.731 E(kin)=4929.868 temperature=276.430 | | Etotal =-15571.599 grad(E)=25.561 E(BOND)=1819.712 E(ANGL)=1363.262 | | E(DIHE)=2889.024 E(IMPR)=290.640 E(VDW )=947.631 E(ELEC)=-22972.198 | | E(HARM)=0.000 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=75.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.936 E(kin)=34.057 temperature=1.910 | | Etotal =138.756 grad(E)=0.236 E(BOND)=27.432 E(ANGL)=27.795 | | E(DIHE)=8.391 E(IMPR)=20.960 E(VDW )=51.324 E(ELEC)=132.084 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=6.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10973.721 E(kin)=4933.340 temperature=276.625 | | Etotal =-15907.060 grad(E)=25.059 E(BOND)=1779.110 E(ANGL)=1356.125 | | E(DIHE)=2884.321 E(IMPR)=283.031 E(VDW )=1018.764 E(ELEC)=-23308.623 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=69.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10899.237 E(kin)=4916.908 temperature=275.703 | | Etotal =-15816.145 grad(E)=25.197 E(BOND)=1790.844 E(ANGL)=1324.241 | | E(DIHE)=2881.565 E(IMPR)=288.137 E(VDW )=1020.639 E(ELEC)=-23211.368 | | E(HARM)=0.000 E(CDIH)=14.826 E(NCS )=0.000 E(NOE )=74.971 | | 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)=28.635 E(kin)=23.248 temperature=1.304 | | Etotal =44.093 grad(E)=0.149 E(BOND)=23.190 E(ANGL)=17.361 | | E(DIHE)=3.622 E(IMPR)=8.686 E(VDW )=10.905 E(ELEC)=45.299 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10706.108 E(kin)=4926.628 temperature=276.248 | | Etotal =-15632.736 grad(E)=25.470 E(BOND)=1812.495 E(ANGL)=1353.506 | | E(DIHE)=2887.159 E(IMPR)=290.014 E(VDW )=965.883 E(ELEC)=-23031.990 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=75.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.752 E(kin)=32.195 temperature=1.805 | | Etotal =161.676 grad(E)=0.269 E(BOND)=29.242 E(ANGL)=30.664 | | E(DIHE)=8.156 E(IMPR)=18.696 E(VDW )=54.816 E(ELEC)=155.958 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.01346 0.01134 0.01109 ang. mom. [amu A/ps] : 25107.79843 193678.14277 -85196.10077 kin. ener. [Kcal/mol] : 0.15464 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-11289.859 E(kin)=4511.824 temperature=252.989 | | Etotal =-15801.683 grad(E)=25.410 E(BOND)=1750.418 E(ANGL)=1399.011 | | E(DIHE)=2884.321 E(IMPR)=374.214 E(VDW )=1018.764 E(ELEC)=-23308.623 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=69.436 | | 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 745627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11693.179 E(kin)=4467.611 temperature=250.510 | | Etotal =-16160.790 grad(E)=25.133 E(BOND)=1759.077 E(ANGL)=1245.358 | | E(DIHE)=2895.207 E(IMPR)=262.889 E(VDW )=938.197 E(ELEC)=-23352.563 | | E(HARM)=0.000 E(CDIH)=13.611 E(NCS )=0.000 E(NOE )=77.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11558.591 E(kin)=4507.867 temperature=252.767 | | Etotal =-16066.458 grad(E)=25.043 E(BOND)=1742.944 E(ANGL)=1284.481 | | E(DIHE)=2887.253 E(IMPR)=282.576 E(VDW )=945.418 E(ELEC)=-23295.977 | | E(HARM)=0.000 E(CDIH)=12.843 E(NCS )=0.000 E(NOE )=74.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.102 E(kin)=39.958 temperature=2.241 | | Etotal =96.370 grad(E)=0.219 E(BOND)=32.265 E(ANGL)=35.876 | | E(DIHE)=6.640 E(IMPR)=20.992 E(VDW )=25.533 E(ELEC)=23.949 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=3.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11795.106 E(kin)=4467.375 temperature=250.497 | | Etotal =-16262.481 grad(E)=24.859 E(BOND)=1739.682 E(ANGL)=1225.162 | | E(DIHE)=2879.899 E(IMPR)=271.584 E(VDW )=1086.456 E(ELEC)=-23567.843 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=88.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11745.606 E(kin)=4470.881 temperature=250.694 | | Etotal =-16216.486 grad(E)=24.795 E(BOND)=1724.732 E(ANGL)=1262.452 | | E(DIHE)=2889.661 E(IMPR)=259.506 E(VDW )=1005.755 E(ELEC)=-23451.543 | | E(HARM)=0.000 E(CDIH)=15.323 E(NCS )=0.000 E(NOE )=77.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.290 E(kin)=26.860 temperature=1.506 | | Etotal =35.693 grad(E)=0.214 E(BOND)=21.971 E(ANGL)=28.424 | | E(DIHE)=8.193 E(IMPR)=9.826 E(VDW )=43.164 E(ELEC)=70.464 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=6.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11652.098 E(kin)=4489.374 temperature=251.731 | | Etotal =-16141.472 grad(E)=24.919 E(BOND)=1733.838 E(ANGL)=1273.466 | | E(DIHE)=2888.457 E(IMPR)=271.041 E(VDW )=975.587 E(ELEC)=-23373.760 | | E(HARM)=0.000 E(CDIH)=14.083 E(NCS )=0.000 E(NOE )=75.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.769 E(kin)=38.743 temperature=2.172 | | Etotal =104.440 grad(E)=0.250 E(BOND)=29.065 E(ANGL)=34.188 | | E(DIHE)=7.554 E(IMPR)=20.042 E(VDW )=46.558 E(ELEC)=93.912 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11830.732 E(kin)=4462.877 temperature=250.245 | | Etotal =-16293.610 grad(E)=24.521 E(BOND)=1701.670 E(ANGL)=1220.837 | | E(DIHE)=2895.634 E(IMPR)=273.082 E(VDW )=1139.038 E(ELEC)=-23614.219 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=78.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11840.803 E(kin)=4461.916 temperature=250.191 | | Etotal =-16302.719 grad(E)=24.630 E(BOND)=1719.947 E(ANGL)=1241.505 | | E(DIHE)=2877.403 E(IMPR)=263.092 E(VDW )=1116.592 E(ELEC)=-23617.741 | | E(HARM)=0.000 E(CDIH)=13.703 E(NCS )=0.000 E(NOE )=82.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.632 E(kin)=23.342 temperature=1.309 | | Etotal =25.545 grad(E)=0.127 E(BOND)=25.383 E(ANGL)=20.644 | | E(DIHE)=10.607 E(IMPR)=12.622 E(VDW )=15.689 E(ELEC)=24.830 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=6.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11715.000 E(kin)=4480.221 temperature=251.217 | | Etotal =-16195.221 grad(E)=24.823 E(BOND)=1729.208 E(ANGL)=1262.812 | | E(DIHE)=2884.772 E(IMPR)=268.391 E(VDW )=1022.588 E(ELEC)=-23455.087 | | E(HARM)=0.000 E(CDIH)=13.956 E(NCS )=0.000 E(NOE )=78.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.568 E(kin)=36.740 temperature=2.060 | | Etotal =115.183 grad(E)=0.256 E(BOND)=28.650 E(ANGL)=33.886 | | E(DIHE)=10.134 E(IMPR)=18.301 E(VDW )=77.107 E(ELEC)=138.973 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=6.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11903.211 E(kin)=4485.494 temperature=251.513 | | Etotal =-16388.705 grad(E)=24.538 E(BOND)=1718.863 E(ANGL)=1216.238 | | E(DIHE)=2886.333 E(IMPR)=268.472 E(VDW )=1111.151 E(ELEC)=-23681.396 | | E(HARM)=0.000 E(CDIH)=12.915 E(NCS )=0.000 E(NOE )=78.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11868.743 E(kin)=4468.459 temperature=250.558 | | Etotal =-16337.202 grad(E)=24.561 E(BOND)=1714.402 E(ANGL)=1243.150 | | E(DIHE)=2886.089 E(IMPR)=265.965 E(VDW )=1087.280 E(ELEC)=-23622.023 | | E(HARM)=0.000 E(CDIH)=12.012 E(NCS )=0.000 E(NOE )=75.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.790 E(kin)=22.478 temperature=1.260 | | Etotal =32.890 grad(E)=0.130 E(BOND)=23.093 E(ANGL)=18.004 | | E(DIHE)=4.200 E(IMPR)=13.179 E(VDW )=23.179 E(ELEC)=25.666 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=3.243 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11753.436 E(kin)=4477.281 temperature=251.052 | | Etotal =-16230.716 grad(E)=24.758 E(BOND)=1725.506 E(ANGL)=1257.897 | | E(DIHE)=2885.102 E(IMPR)=267.785 E(VDW )=1038.761 E(ELEC)=-23496.821 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=77.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.083 E(kin)=34.127 temperature=1.914 | | Etotal =118.324 grad(E)=0.257 E(BOND)=28.108 E(ANGL)=31.855 | | E(DIHE)=9.042 E(IMPR)=17.197 E(VDW )=73.336 E(ELEC)=140.979 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=6.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.00246 0.00314 0.00507 ang. mom. [amu A/ps] :-188836.05579 264145.50423-233215.42777 kin. ener. [Kcal/mol] : 0.01489 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-12232.793 E(kin)=4058.718 temperature=227.583 | | Etotal =-16291.511 grad(E)=25.164 E(BOND)=1693.265 E(ANGL)=1254.249 | | E(DIHE)=2886.333 E(IMPR)=353.254 E(VDW )=1111.151 E(ELEC)=-23681.396 | | E(HARM)=0.000 E(CDIH)=12.915 E(NCS )=0.000 E(NOE )=78.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12786.851 E(kin)=4059.251 temperature=227.612 | | Etotal =-16846.102 grad(E)=24.095 E(BOND)=1626.413 E(ANGL)=1130.159 | | E(DIHE)=2871.473 E(IMPR)=249.316 E(VDW )=1121.456 E(ELEC)=-23939.172 | | E(HARM)=0.000 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=80.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12560.335 E(kin)=4080.767 temperature=228.819 | | Etotal =-16641.102 grad(E)=24.332 E(BOND)=1654.565 E(ANGL)=1172.076 | | E(DIHE)=2874.800 E(IMPR)=264.176 E(VDW )=1076.716 E(ELEC)=-23770.909 | | E(HARM)=0.000 E(CDIH)=11.925 E(NCS )=0.000 E(NOE )=75.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.020 E(kin)=33.195 temperature=1.861 | | Etotal =153.675 grad(E)=0.289 E(BOND)=43.500 E(ANGL)=29.576 | | E(DIHE)=7.770 E(IMPR)=15.891 E(VDW )=25.362 E(ELEC)=112.051 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=3.353 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12824.919 E(kin)=4012.153 temperature=224.972 | | Etotal =-16837.072 grad(E)=24.168 E(BOND)=1645.139 E(ANGL)=1107.825 | | E(DIHE)=2869.241 E(IMPR)=255.907 E(VDW )=1152.325 E(ELEC)=-23971.811 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=86.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12811.024 E(kin)=4016.083 temperature=225.192 | | Etotal =-16827.108 grad(E)=23.979 E(BOND)=1629.860 E(ANGL)=1132.581 | | E(DIHE)=2866.754 E(IMPR)=253.507 E(VDW )=1150.074 E(ELEC)=-23951.264 | | E(HARM)=0.000 E(CDIH)=11.521 E(NCS )=0.000 E(NOE )=79.859 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.180 E(kin)=23.657 temperature=1.326 | | Etotal =25.590 grad(E)=0.169 E(BOND)=37.178 E(ANGL)=26.993 | | E(DIHE)=6.345 E(IMPR)=8.735 E(VDW )=18.970 E(ELEC)=46.062 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=5.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12685.679 E(kin)=4048.425 temperature=227.005 | | Etotal =-16734.105 grad(E)=24.155 E(BOND)=1642.212 E(ANGL)=1152.329 | | E(DIHE)=2870.777 E(IMPR)=258.842 E(VDW )=1113.395 E(ELEC)=-23861.086 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=77.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.419 E(kin)=43.322 temperature=2.429 | | Etotal =144.170 grad(E)=0.295 E(BOND)=42.306 E(ANGL)=34.520 | | E(DIHE)=8.155 E(IMPR)=13.888 E(VDW )=42.975 E(ELEC)=124.381 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=5.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12896.634 E(kin)=4045.679 temperature=226.851 | | Etotal =-16942.313 grad(E)=23.598 E(BOND)=1622.788 E(ANGL)=1103.365 | | E(DIHE)=2863.240 E(IMPR)=227.652 E(VDW )=1131.527 E(ELEC)=-23985.353 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=85.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12870.502 E(kin)=4021.160 temperature=225.477 | | Etotal =-16891.662 grad(E)=23.883 E(BOND)=1621.642 E(ANGL)=1120.518 | | E(DIHE)=2865.078 E(IMPR)=246.202 E(VDW )=1152.005 E(ELEC)=-23988.472 | | E(HARM)=0.000 E(CDIH)=12.564 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 50 steps ----------------------- | E(kin)+E(total)=21.292 E(kin)=19.083 temperature=1.070 | | Etotal =25.872 grad(E)=0.176 E(BOND)=45.337 E(ANGL)=23.540 | | E(DIHE)=6.405 E(IMPR)=8.669 E(VDW )=17.446 E(ELEC)=46.152 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12747.287 E(kin)=4039.337 temperature=226.496 | | Etotal =-16786.624 grad(E)=24.065 E(BOND)=1635.356 E(ANGL)=1141.725 | | E(DIHE)=2868.877 E(IMPR)=254.628 E(VDW )=1126.265 E(ELEC)=-23903.548 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=78.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.402 E(kin)=39.214 temperature=2.199 | | Etotal =139.987 grad(E)=0.291 E(BOND)=44.411 E(ANGL)=34.699 | | E(DIHE)=8.076 E(IMPR)=13.753 E(VDW )=40.792 E(ELEC)=120.953 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=5.326 | | 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 754321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13047.731 E(kin)=4040.205 temperature=226.544 | | Etotal =-17087.936 grad(E)=23.514 E(BOND)=1564.541 E(ANGL)=1099.287 | | E(DIHE)=2878.526 E(IMPR)=246.693 E(VDW )=1188.087 E(ELEC)=-24160.037 | | E(HARM)=0.000 E(CDIH)=15.030 E(NCS )=0.000 E(NOE )=79.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12979.191 E(kin)=4031.492 temperature=226.056 | | Etotal =-17010.683 grad(E)=23.738 E(BOND)=1619.133 E(ANGL)=1113.203 | | E(DIHE)=2864.750 E(IMPR)=248.826 E(VDW )=1192.373 E(ELEC)=-24133.171 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=72.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.671 E(kin)=18.141 temperature=1.017 | | Etotal =51.745 grad(E)=0.132 E(BOND)=42.076 E(ANGL)=14.268 | | E(DIHE)=5.908 E(IMPR)=9.460 E(VDW )=24.871 E(ELEC)=81.035 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=5.331 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12805.263 E(kin)=4037.375 temperature=226.386 | | Etotal =-16842.638 grad(E)=23.983 E(BOND)=1631.300 E(ANGL)=1134.595 | | E(DIHE)=2867.845 E(IMPR)=253.178 E(VDW )=1142.792 E(ELEC)=-23960.954 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=76.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.238 E(kin)=35.315 temperature=1.980 | | Etotal =157.415 grad(E)=0.296 E(BOND)=44.399 E(ANGL)=33.263 | | E(DIHE)=7.800 E(IMPR)=13.059 E(VDW )=47.139 E(ELEC)=150.001 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.00501 -0.01038 -0.01614 ang. mom. [amu A/ps] : -41053.39396 205811.95266 121444.13932 kin. ener. [Kcal/mol] : 0.14056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-13504.478 E(kin)=3550.413 temperature=199.081 | | Etotal =-17054.891 grad(E)=23.661 E(BOND)=1541.923 E(ANGL)=1135.345 | | E(DIHE)=2878.526 E(IMPR)=266.298 E(VDW )=1188.087 E(ELEC)=-24160.037 | | E(HARM)=0.000 E(CDIH)=15.030 E(NCS )=0.000 E(NOE )=79.936 | | 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 756892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13888.852 E(kin)=3592.899 temperature=201.463 | | Etotal =-17481.751 grad(E)=22.732 E(BOND)=1513.957 E(ANGL)=1006.513 | | E(DIHE)=2853.863 E(IMPR)=217.938 E(VDW )=1173.673 E(ELEC)=-24346.132 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=87.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13721.071 E(kin)=3614.530 temperature=202.676 | | Etotal =-17335.601 grad(E)=22.951 E(BOND)=1554.220 E(ANGL)=1042.631 | | E(DIHE)=2863.664 E(IMPR)=240.874 E(VDW )=1176.638 E(ELEC)=-24299.697 | | E(HARM)=0.000 E(CDIH)=11.548 E(NCS )=0.000 E(NOE )=74.520 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.407 E(kin)=26.363 temperature=1.478 | | Etotal =121.388 grad(E)=0.248 E(BOND)=27.090 E(ANGL)=26.544 | | E(DIHE)=8.613 E(IMPR)=10.398 E(VDW )=17.048 E(ELEC)=100.440 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=5.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14045.500 E(kin)=3592.367 temperature=201.433 | | Etotal =-17637.867 grad(E)=22.287 E(BOND)=1476.796 E(ANGL)=1021.093 | | E(DIHE)=2846.863 E(IMPR)=231.370 E(VDW )=1286.782 E(ELEC)=-24598.185 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=86.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13968.294 E(kin)=3585.510 temperature=201.049 | | Etotal =-17553.803 grad(E)=22.576 E(BOND)=1536.520 E(ANGL)=1020.518 | | E(DIHE)=2855.363 E(IMPR)=224.015 E(VDW )=1285.320 E(ELEC)=-24564.553 | | E(HARM)=0.000 E(CDIH)=9.737 E(NCS )=0.000 E(NOE )=79.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.915 E(kin)=11.699 temperature=0.656 | | Etotal =46.958 grad(E)=0.151 E(BOND)=20.136 E(ANGL)=13.940 | | E(DIHE)=2.809 E(IMPR)=10.134 E(VDW )=48.378 E(ELEC)=93.951 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=6.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13844.682 E(kin)=3600.020 temperature=201.862 | | Etotal =-17444.702 grad(E)=22.764 E(BOND)=1545.370 E(ANGL)=1031.575 | | E(DIHE)=2859.514 E(IMPR)=232.445 E(VDW )=1230.979 E(ELEC)=-24432.125 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=76.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.040 E(kin)=25.030 temperature=1.403 | | Etotal =142.735 grad(E)=0.278 E(BOND)=25.456 E(ANGL)=23.910 | | E(DIHE)=7.633 E(IMPR)=13.284 E(VDW )=65.333 E(ELEC)=164.301 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=6.440 | | 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 759469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14074.681 E(kin)=3579.011 temperature=200.684 | | Etotal =-17653.692 grad(E)=22.313 E(BOND)=1499.914 E(ANGL)=1016.076 | | E(DIHE)=2856.798 E(IMPR)=219.323 E(VDW )=1310.696 E(ELEC)=-24636.044 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=74.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14054.571 E(kin)=3570.003 temperature=200.179 | | Etotal =-17624.575 grad(E)=22.419 E(BOND)=1523.419 E(ANGL)=1011.484 | | E(DIHE)=2853.844 E(IMPR)=231.047 E(VDW )=1299.347 E(ELEC)=-24628.129 | | E(HARM)=0.000 E(CDIH)=9.538 E(NCS )=0.000 E(NOE )=74.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.265 E(kin)=14.265 temperature=0.800 | | Etotal =18.673 grad(E)=0.125 E(BOND)=17.402 E(ANGL)=19.045 | | E(DIHE)=5.503 E(IMPR)=8.181 E(VDW )=10.811 E(ELEC)=18.114 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13914.645 E(kin)=3590.015 temperature=201.301 | | Etotal =-17504.660 grad(E)=22.649 E(BOND)=1538.053 E(ANGL)=1024.878 | | E(DIHE)=2857.624 E(IMPR)=231.979 E(VDW )=1253.768 E(ELEC)=-24497.460 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=76.224 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.090 E(kin)=26.186 temperature=1.468 | | Etotal =144.527 grad(E)=0.289 E(BOND)=25.298 E(ANGL)=24.325 | | E(DIHE)=7.489 E(IMPR)=11.848 E(VDW )=62.636 E(ELEC)=163.227 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=6.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14087.508 E(kin)=3583.220 temperature=200.920 | | Etotal =-17670.728 grad(E)=22.289 E(BOND)=1505.262 E(ANGL)=1025.683 | | E(DIHE)=2852.649 E(IMPR)=225.465 E(VDW )=1318.273 E(ELEC)=-24689.361 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=81.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14089.420 E(kin)=3568.652 temperature=200.103 | | Etotal =-17658.071 grad(E)=22.326 E(BOND)=1520.631 E(ANGL)=1011.397 | | E(DIHE)=2857.826 E(IMPR)=229.215 E(VDW )=1323.215 E(ELEC)=-24684.478 | | E(HARM)=0.000 E(CDIH)=9.215 E(NCS )=0.000 E(NOE )=74.907 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.570 E(kin)=14.450 temperature=0.810 | | Etotal =16.011 grad(E)=0.099 E(BOND)=20.621 E(ANGL)=11.809 | | E(DIHE)=4.804 E(IMPR)=6.628 E(VDW )=11.975 E(ELEC)=29.359 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=6.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13958.339 E(kin)=3584.674 temperature=201.002 | | Etotal =-17543.013 grad(E)=22.568 E(BOND)=1533.698 E(ANGL)=1021.508 | | E(DIHE)=2857.674 E(IMPR)=231.288 E(VDW )=1271.130 E(ELEC)=-24544.214 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=75.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.562 E(kin)=25.535 temperature=1.432 | | Etotal =141.926 grad(E)=0.291 E(BOND)=25.362 E(ANGL)=22.644 | | E(DIHE)=6.917 E(IMPR)=10.849 E(VDW )=62.311 E(ELEC)=163.572 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=6.176 | | E(COUP)=0.000 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] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.01022 -0.00659 0.01302 ang. mom. [amu A/ps] : -22438.57388-168177.39050 98671.32476 kin. ener. [Kcal/mol] : 0.11347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-14533.312 E(kin)=3114.321 temperature=174.628 | | Etotal =-17647.633 grad(E)=22.375 E(BOND)=1483.954 E(ANGL)=1060.046 | | E(DIHE)=2852.649 E(IMPR)=235.506 E(VDW )=1318.273 E(ELEC)=-24689.361 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=81.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14959.556 E(kin)=3128.440 temperature=175.420 | | Etotal =-18087.996 grad(E)=21.396 E(BOND)=1433.175 E(ANGL)=940.396 | | E(DIHE)=2865.087 E(IMPR)=208.759 E(VDW )=1370.859 E(ELEC)=-24991.109 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=75.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14792.982 E(kin)=3173.418 temperature=177.942 | | Etotal =-17966.400 grad(E)=21.533 E(BOND)=1455.095 E(ANGL)=952.628 | | E(DIHE)=2861.645 E(IMPR)=214.706 E(VDW )=1311.360 E(ELEC)=-24841.935 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=71.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.866 E(kin)=31.634 temperature=1.774 | | Etotal =119.719 grad(E)=0.301 E(BOND)=25.862 E(ANGL)=26.730 | | E(DIHE)=3.904 E(IMPR)=7.383 E(VDW )=37.713 E(ELEC)=106.656 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=3.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15049.426 E(kin)=3153.996 temperature=176.853 | | Etotal =-18203.422 grad(E)=21.035 E(BOND)=1408.875 E(ANGL)=927.454 | | E(DIHE)=2841.973 E(IMPR)=206.558 E(VDW )=1438.001 E(ELEC)=-25110.514 | | E(HARM)=0.000 E(CDIH)=10.017 E(NCS )=0.000 E(NOE )=74.213 | | 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)=-15003.425 E(kin)=3131.962 temperature=175.617 | | Etotal =-18135.387 grad(E)=21.198 E(BOND)=1446.947 E(ANGL)=911.473 | | E(DIHE)=2847.639 E(IMPR)=212.247 E(VDW )=1403.979 E(ELEC)=-25044.853 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=77.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.412 E(kin)=20.449 temperature=1.147 | | Etotal =33.756 grad(E)=0.179 E(BOND)=25.676 E(ANGL)=17.068 | | E(DIHE)=8.710 E(IMPR)=8.563 E(VDW )=16.716 E(ELEC)=49.222 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=8.302 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14898.203 E(kin)=3152.690 temperature=176.779 | | Etotal =-18050.893 grad(E)=21.366 E(BOND)=1451.021 E(ANGL)=932.050 | | E(DIHE)=2854.642 E(IMPR)=213.477 E(VDW )=1357.669 E(ELEC)=-24943.394 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=74.233 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.085 E(kin)=33.750 temperature=1.892 | | Etotal =121.964 grad(E)=0.299 E(BOND)=26.089 E(ANGL)=30.435 | | E(DIHE)=9.726 E(IMPR)=8.089 E(VDW )=54.730 E(ELEC)=131.122 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15103.454 E(kin)=3126.485 temperature=175.310 | | Etotal =-18229.938 grad(E)=20.895 E(BOND)=1370.679 E(ANGL)=896.981 | | E(DIHE)=2869.597 E(IMPR)=209.184 E(VDW )=1391.148 E(ELEC)=-25056.123 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=74.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15099.181 E(kin)=3127.042 temperature=175.341 | | Etotal =-18226.223 grad(E)=21.042 E(BOND)=1435.515 E(ANGL)=910.243 | | E(DIHE)=2857.499 E(IMPR)=207.870 E(VDW )=1431.624 E(ELEC)=-25148.616 | | E(HARM)=0.000 E(CDIH)=9.317 E(NCS )=0.000 E(NOE )=70.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.124 E(kin)=18.041 temperature=1.012 | | Etotal =15.591 grad(E)=0.119 E(BOND)=30.777 E(ANGL)=15.495 | | E(DIHE)=6.710 E(IMPR)=7.779 E(VDW )=20.200 E(ELEC)=37.158 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=4.870 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14965.196 E(kin)=3144.141 temperature=176.300 | | Etotal =-18109.337 grad(E)=21.258 E(BOND)=1445.852 E(ANGL)=924.781 | | E(DIHE)=2855.594 E(IMPR)=211.608 E(VDW )=1382.321 E(ELEC)=-25011.801 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=72.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.303 E(kin)=31.844 temperature=1.786 | | Etotal =129.727 grad(E)=0.296 E(BOND)=28.687 E(ANGL)=28.342 | | E(DIHE)=8.938 E(IMPR)=8.413 E(VDW )=57.865 E(ELEC)=145.882 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=6.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15137.013 E(kin)=3114.294 temperature=174.626 | | Etotal =-18251.306 grad(E)=21.154 E(BOND)=1392.993 E(ANGL)=938.458 | | E(DIHE)=2854.980 E(IMPR)=210.017 E(VDW )=1407.314 E(ELEC)=-25141.406 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=79.602 | | 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)=-15110.997 E(kin)=3125.327 temperature=175.245 | | Etotal =-18236.325 grad(E)=21.032 E(BOND)=1430.518 E(ANGL)=919.091 | | E(DIHE)=2862.856 E(IMPR)=207.551 E(VDW )=1394.732 E(ELEC)=-25130.901 | | E(HARM)=0.000 E(CDIH)=9.920 E(NCS )=0.000 E(NOE )=69.907 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.428 E(kin)=17.431 temperature=0.977 | | Etotal =22.997 grad(E)=0.120 E(BOND)=29.354 E(ANGL)=13.476 | | E(DIHE)=9.045 E(IMPR)=8.323 E(VDW )=9.973 E(ELEC)=30.255 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=4.723 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15001.646 E(kin)=3139.437 temperature=176.036 | | Etotal =-18141.084 grad(E)=21.201 E(BOND)=1442.019 E(ANGL)=923.359 | | E(DIHE)=2857.410 E(IMPR)=210.594 E(VDW )=1385.423 E(ELEC)=-25041.576 | | E(HARM)=0.000 E(CDIH)=9.513 E(NCS )=0.000 E(NOE )=72.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.604 E(kin)=30.048 temperature=1.685 | | Etotal =125.609 grad(E)=0.281 E(BOND)=29.609 E(ANGL)=25.572 | | E(DIHE)=9.500 E(IMPR)=8.572 E(VDW )=50.646 E(ELEC)=137.294 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.00365 -0.01798 -0.01477 ang. mom. [amu A/ps] : -63203.12750 100599.99941 -10053.00531 kin. ener. [Kcal/mol] : 0.19827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-15508.677 E(kin)=2708.891 temperature=151.894 | | Etotal =-18217.567 grad(E)=21.329 E(BOND)=1382.128 E(ANGL)=971.493 | | E(DIHE)=2854.980 E(IMPR)=221.585 E(VDW )=1407.314 E(ELEC)=-25141.406 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=79.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15995.581 E(kin)=2698.628 temperature=151.319 | | Etotal =-18694.209 grad(E)=20.000 E(BOND)=1320.197 E(ANGL)=835.680 | | E(DIHE)=2854.337 E(IMPR)=183.681 E(VDW )=1432.392 E(ELEC)=-25395.778 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=68.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15829.411 E(kin)=2734.045 temperature=153.305 | | Etotal =-18563.456 grad(E)=20.188 E(BOND)=1345.717 E(ANGL)=862.450 | | E(DIHE)=2850.761 E(IMPR)=198.430 E(VDW )=1379.308 E(ELEC)=-25282.964 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=73.161 | | 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 50 steps ----------------------- | E(kin)+E(total)=147.576 E(kin)=41.149 temperature=2.307 | | Etotal =118.293 grad(E)=0.359 E(BOND)=26.183 E(ANGL)=32.725 | | E(DIHE)=5.001 E(IMPR)=8.722 E(VDW )=28.986 E(ELEC)=84.254 | | E(HARM)=0.000 E(CDIH)=1.775 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 771139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16084.728 E(kin)=2705.298 temperature=151.693 | | Etotal =-18790.026 grad(E)=19.340 E(BOND)=1314.390 E(ANGL)=807.964 | | E(DIHE)=2859.322 E(IMPR)=173.847 E(VDW )=1570.740 E(ELEC)=-25606.614 | | E(HARM)=0.000 E(CDIH)=10.251 E(NCS )=0.000 E(NOE )=80.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16057.449 E(kin)=2685.212 temperature=150.567 | | Etotal =-18742.661 grad(E)=19.780 E(BOND)=1334.383 E(ANGL)=823.281 | | E(DIHE)=2857.680 E(IMPR)=185.439 E(VDW )=1496.924 E(ELEC)=-25519.577 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=69.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.176 E(kin)=18.072 temperature=1.013 | | Etotal =25.506 grad(E)=0.164 E(BOND)=23.663 E(ANGL)=13.920 | | E(DIHE)=3.264 E(IMPR)=5.053 E(VDW )=35.514 E(ELEC)=56.195 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15943.430 E(kin)=2709.629 temperature=151.936 | | Etotal =-18653.058 grad(E)=19.984 E(BOND)=1340.050 E(ANGL)=842.866 | | E(DIHE)=2854.221 E(IMPR)=191.935 E(VDW )=1438.116 E(ELEC)=-25401.270 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=71.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.667 E(kin)=40.076 temperature=2.247 | | Etotal =123.897 grad(E)=0.346 E(BOND)=25.590 E(ANGL)=31.873 | | E(DIHE)=5.459 E(IMPR)=9.643 E(VDW )=67.150 E(ELEC)=138.292 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16142.816 E(kin)=2694.301 temperature=151.076 | | Etotal =-18837.118 grad(E)=19.683 E(BOND)=1298.667 E(ANGL)=821.145 | | E(DIHE)=2849.781 E(IMPR)=180.162 E(VDW )=1493.977 E(ELEC)=-25560.748 | | E(HARM)=0.000 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=70.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16118.829 E(kin)=2682.618 temperature=150.421 | | Etotal =-18801.447 grad(E)=19.718 E(BOND)=1333.623 E(ANGL)=813.839 | | E(DIHE)=2847.188 E(IMPR)=181.894 E(VDW )=1550.547 E(ELEC)=-25612.238 | | E(HARM)=0.000 E(CDIH)=10.402 E(NCS )=0.000 E(NOE )=73.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.427 E(kin)=15.221 temperature=0.853 | | Etotal =24.845 grad(E)=0.128 E(BOND)=22.550 E(ANGL)=13.099 | | E(DIHE)=5.334 E(IMPR)=6.972 E(VDW )=20.999 E(ELEC)=29.170 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16001.896 E(kin)=2700.625 temperature=151.431 | | Etotal =-18702.521 grad(E)=19.895 E(BOND)=1337.907 E(ANGL)=833.190 | | E(DIHE)=2851.876 E(IMPR)=188.588 E(VDW )=1475.593 E(ELEC)=-25471.593 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=72.134 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.181 E(kin)=36.195 temperature=2.030 | | Etotal =123.825 grad(E)=0.318 E(BOND)=24.804 E(ANGL)=30.359 | | E(DIHE)=6.352 E(IMPR)=10.030 E(VDW )=77.215 E(ELEC)=151.406 | | E(HARM)=0.000 E(CDIH)=1.673 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 773648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16147.150 E(kin)=2673.877 temperature=149.931 | | Etotal =-18821.027 grad(E)=19.680 E(BOND)=1296.539 E(ANGL)=812.508 | | E(DIHE)=2863.885 E(IMPR)=200.143 E(VDW )=1477.450 E(ELEC)=-25558.766 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=76.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16161.599 E(kin)=2675.306 temperature=150.011 | | Etotal =-18836.905 grad(E)=19.639 E(BOND)=1326.967 E(ANGL)=815.640 | | E(DIHE)=2857.606 E(IMPR)=186.336 E(VDW )=1491.847 E(ELEC)=-25597.490 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=73.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.995 E(kin)=16.201 temperature=0.908 | | Etotal =16.687 grad(E)=0.151 E(BOND)=21.528 E(ANGL)=16.639 | | E(DIHE)=5.363 E(IMPR)=6.379 E(VDW )=21.845 E(ELEC)=31.755 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16041.822 E(kin)=2694.295 temperature=151.076 | | Etotal =-18736.117 grad(E)=19.831 E(BOND)=1335.172 E(ANGL)=828.803 | | E(DIHE)=2853.309 E(IMPR)=188.025 E(VDW )=1479.657 E(ELEC)=-25503.067 | | E(HARM)=0.000 E(CDIH)=9.536 E(NCS )=0.000 E(NOE )=72.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.875 E(kin)=34.182 temperature=1.917 | | Etotal =122.291 grad(E)=0.306 E(BOND)=24.489 E(ANGL)=28.605 | | E(DIHE)=6.603 E(IMPR)=9.304 E(VDW )=68.121 E(ELEC)=142.888 | | E(HARM)=0.000 E(CDIH)=1.667 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.00807 0.00125 -0.01414 ang. mom. [amu A/ps] : 36510.81715 27662.13372 -41992.75170 kin. ener. [Kcal/mol] : 0.09531 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-16595.110 E(kin)=2191.837 temperature=122.902 | | Etotal =-18786.946 grad(E)=19.859 E(BOND)=1296.539 E(ANGL)=839.652 | | E(DIHE)=2863.885 E(IMPR)=207.079 E(VDW )=1477.450 E(ELEC)=-25558.766 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=76.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17074.048 E(kin)=2241.651 temperature=125.695 | | Etotal =-19315.699 grad(E)=18.227 E(BOND)=1214.135 E(ANGL)=737.460 | | E(DIHE)=2857.152 E(IMPR)=163.321 E(VDW )=1546.673 E(ELEC)=-25910.197 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=67.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16883.591 E(kin)=2288.249 temperature=128.308 | | Etotal =-19171.840 grad(E)=18.520 E(BOND)=1248.904 E(ANGL)=756.941 | | E(DIHE)=2862.229 E(IMPR)=175.126 E(VDW )=1482.045 E(ELEC)=-25782.664 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=77.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.044 E(kin)=31.966 temperature=1.792 | | Etotal =135.837 grad(E)=0.370 E(BOND)=23.368 E(ANGL)=30.157 | | E(DIHE)=3.822 E(IMPR)=9.183 E(VDW )=37.099 E(ELEC)=112.719 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17102.152 E(kin)=2246.503 temperature=125.967 | | Etotal =-19348.655 grad(E)=18.065 E(BOND)=1237.190 E(ANGL)=712.597 | | E(DIHE)=2855.784 E(IMPR)=165.009 E(VDW )=1657.008 E(ELEC)=-26061.357 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=78.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17080.666 E(kin)=2232.592 temperature=125.187 | | Etotal =-19313.258 grad(E)=18.151 E(BOND)=1233.805 E(ANGL)=723.139 | | E(DIHE)=2850.682 E(IMPR)=168.387 E(VDW )=1627.254 E(ELEC)=-25998.087 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=72.619 | | 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)=6.353 E(kin)=17.481 temperature=0.980 | | Etotal =20.013 grad(E)=0.193 E(BOND)=14.341 E(ANGL)=14.679 | | E(DIHE)=3.939 E(IMPR)=6.458 E(VDW )=40.811 E(ELEC)=51.011 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=4.372 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16982.129 E(kin)=2260.420 temperature=126.747 | | Etotal =-19242.549 grad(E)=18.336 E(BOND)=1241.354 E(ANGL)=740.040 | | E(DIHE)=2856.455 E(IMPR)=171.756 E(VDW )=1554.649 E(ELEC)=-25890.375 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=74.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.476 E(kin)=37.923 temperature=2.126 | | Etotal =120.107 grad(E)=0.348 E(BOND)=20.805 E(ANGL)=29.122 | | E(DIHE)=6.957 E(IMPR)=8.624 E(VDW )=82.416 E(ELEC)=138.764 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17170.160 E(kin)=2265.081 temperature=127.009 | | Etotal =-19435.241 grad(E)=17.662 E(BOND)=1219.194 E(ANGL)=708.320 | | E(DIHE)=2838.434 E(IMPR)=159.599 E(VDW )=1668.515 E(ELEC)=-26107.951 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=70.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17150.274 E(kin)=2237.716 temperature=125.474 | | Etotal =-19387.991 grad(E)=18.031 E(BOND)=1231.676 E(ANGL)=719.697 | | E(DIHE)=2845.220 E(IMPR)=161.881 E(VDW )=1669.889 E(ELEC)=-26095.485 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=71.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.321 E(kin)=18.575 temperature=1.042 | | Etotal =20.201 grad(E)=0.223 E(BOND)=13.993 E(ANGL)=12.575 | | E(DIHE)=6.311 E(IMPR)=8.109 E(VDW )=13.290 E(ELEC)=17.731 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.072 | | E(COUP)=0.000 E(CARB)=0.000 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)=-17038.177 E(kin)=2252.852 temperature=126.323 | | Etotal =-19291.030 grad(E)=18.234 E(BOND)=1238.128 E(ANGL)=733.259 | | E(DIHE)=2852.710 E(IMPR)=168.465 E(VDW )=1593.062 E(ELEC)=-25958.745 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=73.833 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.468 E(kin)=34.472 temperature=1.933 | | Etotal =120.225 grad(E)=0.343 E(BOND)=19.356 E(ANGL)=26.647 | | E(DIHE)=8.579 E(IMPR)=9.652 E(VDW )=86.823 E(ELEC)=149.301 | | E(HARM)=0.000 E(CDIH)=1.783 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 | ------------------------------------------------------------------------------- NBONDS: found 779934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17148.166 E(kin)=2253.069 temperature=126.335 | | Etotal =-19401.235 grad(E)=18.039 E(BOND)=1251.339 E(ANGL)=720.023 | | E(DIHE)=2844.284 E(IMPR)=163.713 E(VDW )=1616.252 E(ELEC)=-26076.252 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=72.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17156.447 E(kin)=2226.738 temperature=124.859 | | Etotal =-19383.185 grad(E)=18.034 E(BOND)=1229.091 E(ANGL)=720.357 | | E(DIHE)=2843.020 E(IMPR)=160.195 E(VDW )=1634.954 E(ELEC)=-26047.853 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=69.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.999 E(kin)=12.731 temperature=0.714 | | Etotal =18.200 grad(E)=0.147 E(BOND)=14.112 E(ANGL)=11.091 | | E(DIHE)=2.590 E(IMPR)=4.003 E(VDW )=18.281 E(ELEC)=32.620 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=5.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17067.745 E(kin)=2246.324 temperature=125.957 | | Etotal =-19314.068 grad(E)=18.184 E(BOND)=1235.869 E(ANGL)=730.034 | | E(DIHE)=2850.288 E(IMPR)=166.397 E(VDW )=1603.535 E(ELEC)=-25981.022 | | E(HARM)=0.000 E(CDIH)=8.011 E(NCS )=0.000 E(NOE )=72.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.397 E(kin)=32.552 temperature=1.825 | | Etotal =111.873 grad(E)=0.318 E(BOND)=18.604 E(ANGL)=24.383 | | E(DIHE)=8.630 E(IMPR)=9.312 E(VDW )=77.886 E(ELEC)=135.915 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=5.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.01480 -0.01181 -0.00049 ang. mom. [amu A/ps] : -32416.15098 -35615.84745 -36595.07919 kin. ener. [Kcal/mol] : 0.12834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-17573.965 E(kin)=1806.011 temperature=101.268 | | Etotal =-19379.976 grad(E)=18.153 E(BOND)=1251.339 E(ANGL)=741.282 | | E(DIHE)=2844.284 E(IMPR)=163.713 E(VDW )=1616.252 E(ELEC)=-26076.252 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=72.554 | | 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 780887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18067.083 E(kin)=1807.175 temperature=101.333 | | Etotal =-19874.258 grad(E)=16.089 E(BOND)=1134.002 E(ANGL)=644.415 | | E(DIHE)=2837.340 E(IMPR)=138.397 E(VDW )=1647.672 E(ELEC)=-26358.931 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=75.332 | | 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)=-17869.884 E(kin)=1842.924 temperature=103.337 | | Etotal =-19712.807 grad(E)=16.663 E(BOND)=1145.987 E(ANGL)=653.069 | | E(DIHE)=2844.139 E(IMPR)=147.727 E(VDW )=1607.978 E(ELEC)=-26188.495 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=69.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.269 E(kin)=27.483 temperature=1.541 | | Etotal =123.430 grad(E)=0.402 E(BOND)=20.742 E(ANGL)=22.330 | | E(DIHE)=5.300 E(IMPR)=6.560 E(VDW )=18.536 E(ELEC)=98.658 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=3.870 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18118.411 E(kin)=1782.785 temperature=99.965 | | Etotal =-19901.196 grad(E)=16.003 E(BOND)=1135.026 E(ANGL)=613.460 | | E(DIHE)=2840.165 E(IMPR)=152.299 E(VDW )=1692.402 E(ELEC)=-26416.738 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=76.420 | | 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)=-18104.059 E(kin)=1788.769 temperature=100.301 | | Etotal =-19892.828 grad(E)=16.172 E(BOND)=1126.213 E(ANGL)=616.349 | | E(DIHE)=2838.407 E(IMPR)=147.548 E(VDW )=1675.907 E(ELEC)=-26375.693 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=71.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.912 E(kin)=15.132 temperature=0.848 | | Etotal =21.059 grad(E)=0.243 E(BOND)=20.773 E(ANGL)=12.466 | | E(DIHE)=3.201 E(IMPR)=5.565 E(VDW )=9.728 E(ELEC)=29.082 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=3.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17986.971 E(kin)=1815.846 temperature=101.819 | | Etotal =-19802.818 grad(E)=16.418 E(BOND)=1136.100 E(ANGL)=634.709 | | E(DIHE)=2841.273 E(IMPR)=147.638 E(VDW )=1641.942 E(ELEC)=-26282.094 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=70.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.348 E(kin)=35.005 temperature=1.963 | | Etotal =126.258 grad(E)=0.413 E(BOND)=22.992 E(ANGL)=25.770 | | E(DIHE)=5.233 E(IMPR)=6.084 E(VDW )=37.050 E(ELEC)=118.534 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=3.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18139.816 E(kin)=1804.104 temperature=101.161 | | Etotal =-19943.920 grad(E)=15.909 E(BOND)=1101.496 E(ANGL)=623.020 | | E(DIHE)=2847.891 E(IMPR)=141.057 E(VDW )=1683.776 E(ELEC)=-26413.742 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=65.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18125.752 E(kin)=1786.608 temperature=100.180 | | Etotal =-19912.360 grad(E)=16.139 E(BOND)=1123.024 E(ANGL)=616.849 | | E(DIHE)=2842.547 E(IMPR)=145.438 E(VDW )=1705.016 E(ELEC)=-26426.992 | | E(HARM)=0.000 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=73.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.619 E(kin)=9.694 temperature=0.544 | | Etotal =12.766 grad(E)=0.133 E(BOND)=22.360 E(ANGL)=9.910 | | E(DIHE)=3.763 E(IMPR)=5.715 E(VDW )=10.935 E(ELEC)=24.442 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=4.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18033.232 E(kin)=1806.100 temperature=101.273 | | Etotal =-19839.332 grad(E)=16.325 E(BOND)=1131.741 E(ANGL)=628.756 | | E(DIHE)=2841.697 E(IMPR)=146.905 E(VDW )=1662.967 E(ELEC)=-26330.393 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=71.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.786 E(kin)=32.221 temperature=1.807 | | Etotal =115.535 grad(E)=0.370 E(BOND)=23.602 E(ANGL)=23.374 | | E(DIHE)=4.831 E(IMPR)=6.053 E(VDW )=42.884 E(ELEC)=119.297 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=4.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18138.831 E(kin)=1771.789 temperature=99.349 | | Etotal =-19910.620 grad(E)=16.143 E(BOND)=1093.298 E(ANGL)=625.562 | | E(DIHE)=2851.863 E(IMPR)=145.737 E(VDW )=1574.524 E(ELEC)=-26282.808 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=75.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18149.624 E(kin)=1782.760 temperature=99.964 | | Etotal =-19932.384 grad(E)=16.068 E(BOND)=1118.619 E(ANGL)=622.345 | | E(DIHE)=2852.111 E(IMPR)=145.277 E(VDW )=1644.323 E(ELEC)=-26393.651 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=72.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.202 E(kin)=12.750 temperature=0.715 | | Etotal =15.425 grad(E)=0.137 E(BOND)=19.933 E(ANGL)=10.586 | | E(DIHE)=3.425 E(IMPR)=4.240 E(VDW )=35.348 E(ELEC)=44.261 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18062.330 E(kin)=1800.265 temperature=100.945 | | Etotal =-19862.595 grad(E)=16.261 E(BOND)=1128.461 E(ANGL)=627.153 | | E(DIHE)=2844.301 E(IMPR)=146.498 E(VDW )=1658.306 E(ELEC)=-26346.208 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=72.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.612 E(kin)=30.355 temperature=1.702 | | Etotal =108.140 grad(E)=0.346 E(BOND)=23.440 E(ANGL)=21.106 | | E(DIHE)=6.385 E(IMPR)=5.698 E(VDW )=41.915 E(ELEC)=109.150 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.00439 -0.00567 0.01137 ang. mom. [amu A/ps] : -12932.57171 107939.99641 -30785.92648 kin. ener. [Kcal/mol] : 0.06459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-18596.497 E(kin)=1314.123 temperature=73.686 | | Etotal =-19910.620 grad(E)=16.143 E(BOND)=1093.298 E(ANGL)=625.562 | | E(DIHE)=2851.863 E(IMPR)=145.737 E(VDW )=1574.524 E(ELEC)=-26282.808 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=75.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19031.748 E(kin)=1349.712 temperature=75.682 | | Etotal =-20381.460 grad(E)=14.238 E(BOND)=1012.601 E(ANGL)=526.618 | | E(DIHE)=2844.355 E(IMPR)=128.117 E(VDW )=1624.172 E(ELEC)=-26590.458 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=66.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18868.725 E(kin)=1390.946 temperature=77.994 | | Etotal =-20259.671 grad(E)=14.488 E(BOND)=1029.577 E(ANGL)=545.306 | | E(DIHE)=2849.644 E(IMPR)=125.552 E(VDW )=1590.479 E(ELEC)=-26473.029 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=67.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.236 E(kin)=31.338 temperature=1.757 | | Etotal =113.717 grad(E)=0.450 E(BOND)=19.989 E(ANGL)=22.971 | | E(DIHE)=3.991 E(IMPR)=3.977 E(VDW )=22.860 E(ELEC)=99.803 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=2.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19104.008 E(kin)=1328.157 temperature=74.473 | | Etotal =-20432.164 grad(E)=13.989 E(BOND)=1011.840 E(ANGL)=529.129 | | E(DIHE)=2825.936 E(IMPR)=118.013 E(VDW )=1720.507 E(ELEC)=-26722.461 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=80.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19084.086 E(kin)=1345.740 temperature=75.459 | | Etotal =-20429.826 grad(E)=13.963 E(BOND)=1014.708 E(ANGL)=520.243 | | E(DIHE)=2831.675 E(IMPR)=121.624 E(VDW )=1704.053 E(ELEC)=-26702.571 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=73.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.952 E(kin)=15.760 temperature=0.884 | | Etotal =22.350 grad(E)=0.224 E(BOND)=13.968 E(ANGL)=11.528 | | E(DIHE)=4.143 E(IMPR)=5.759 E(VDW )=39.068 E(ELEC)=53.709 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=6.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18976.405 E(kin)=1368.343 temperature=76.726 | | Etotal =-20344.748 grad(E)=14.226 E(BOND)=1022.142 E(ANGL)=532.774 | | E(DIHE)=2840.660 E(IMPR)=123.588 E(VDW )=1647.266 E(ELEC)=-26587.800 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=70.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.924 E(kin)=33.558 temperature=1.882 | | Etotal =118.126 grad(E)=0.442 E(BOND)=18.778 E(ANGL)=22.075 | | E(DIHE)=9.862 E(IMPR)=5.324 E(VDW )=65.186 E(ELEC)=139.983 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19110.948 E(kin)=1351.509 temperature=75.783 | | Etotal =-20462.457 grad(E)=13.711 E(BOND)=993.968 E(ANGL)=533.780 | | E(DIHE)=2839.581 E(IMPR)=114.459 E(VDW )=1747.536 E(ELEC)=-26768.529 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=72.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19109.965 E(kin)=1338.739 temperature=75.066 | | Etotal =-20448.703 grad(E)=13.894 E(BOND)=1011.192 E(ANGL)=518.660 | | E(DIHE)=2835.711 E(IMPR)=117.996 E(VDW )=1721.990 E(ELEC)=-26729.120 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=69.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.191 E(kin)=9.853 temperature=0.552 | | Etotal =10.719 grad(E)=0.149 E(BOND)=14.369 E(ANGL)=10.727 | | E(DIHE)=4.475 E(IMPR)=3.696 E(VDW )=11.674 E(ELEC)=22.228 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=3.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19020.925 E(kin)=1358.475 temperature=76.173 | | Etotal =-20379.400 grad(E)=14.115 E(BOND)=1018.492 E(ANGL)=528.070 | | E(DIHE)=2839.010 E(IMPR)=121.724 E(VDW )=1672.174 E(ELEC)=-26634.907 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=70.169 | | 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)=134.071 E(kin)=31.271 temperature=1.753 | | Etotal =108.362 grad(E)=0.402 E(BOND)=18.180 E(ANGL)=20.187 | | E(DIHE)=8.773 E(IMPR)=5.514 E(VDW )=64.180 E(ELEC)=132.914 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19093.904 E(kin)=1344.266 temperature=75.376 | | Etotal =-20438.170 grad(E)=14.031 E(BOND)=1008.059 E(ANGL)=519.813 | | E(DIHE)=2841.354 E(IMPR)=118.055 E(VDW )=1693.771 E(ELEC)=-26699.547 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=73.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19100.386 E(kin)=1335.707 temperature=74.896 | | Etotal =-20436.093 grad(E)=13.922 E(BOND)=1013.098 E(ANGL)=522.265 | | E(DIHE)=2840.166 E(IMPR)=117.317 E(VDW )=1701.841 E(ELEC)=-26705.787 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=68.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.488 E(kin)=8.411 temperature=0.472 | | Etotal =11.428 grad(E)=0.088 E(BOND)=16.886 E(ANGL)=10.479 | | E(DIHE)=1.786 E(IMPR)=2.453 E(VDW )=31.936 E(ELEC)=40.531 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=4.130 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19040.790 E(kin)=1352.783 temperature=75.854 | | Etotal =-20393.573 grad(E)=14.067 E(BOND)=1017.144 E(ANGL)=526.618 | | E(DIHE)=2839.299 E(IMPR)=120.622 E(VDW )=1679.591 E(ELEC)=-26652.627 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=69.733 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.192 E(kin)=29.125 temperature=1.633 | | Etotal =97.170 grad(E)=0.361 E(BOND)=18.018 E(ANGL)=18.423 | | E(DIHE)=7.666 E(IMPR)=5.286 E(VDW )=59.239 E(ELEC)=120.840 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=4.853 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : -0.00385 -0.00566 -0.01028 ang. mom. [amu A/ps] : 46426.09969-137362.27388 28322.11664 kin. ener. [Kcal/mol] : 0.05453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-19549.777 E(kin)=888.393 temperature=49.814 | | Etotal =-20438.170 grad(E)=14.031 E(BOND)=1008.059 E(ANGL)=519.813 | | E(DIHE)=2841.354 E(IMPR)=118.055 E(VDW )=1693.771 E(ELEC)=-26699.547 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=73.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20022.443 E(kin)=912.909 temperature=51.189 | | Etotal =-20935.353 grad(E)=11.464 E(BOND)=905.901 E(ANGL)=447.452 | | E(DIHE)=2834.295 E(IMPR)=97.703 E(VDW )=1756.467 E(ELEC)=-27050.432 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=68.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19841.464 E(kin)=949.275 temperature=53.228 | | Etotal =-20790.739 grad(E)=12.027 E(BOND)=926.157 E(ANGL)=447.702 | | E(DIHE)=2834.660 E(IMPR)=103.823 E(VDW )=1698.246 E(ELEC)=-26875.496 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=68.327 | | 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 50 steps ----------------------- | E(kin)+E(total)=146.205 E(kin)=29.785 temperature=1.670 | | Etotal =124.366 grad(E)=0.532 E(BOND)=21.211 E(ANGL)=19.757 | | E(DIHE)=2.935 E(IMPR)=5.301 E(VDW )=29.650 E(ELEC)=107.681 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20078.632 E(kin)=898.673 temperature=50.391 | | Etotal =-20977.306 grad(E)=11.322 E(BOND)=913.139 E(ANGL)=426.137 | | E(DIHE)=2830.194 E(IMPR)=96.771 E(VDW )=1828.158 E(ELEC)=-27148.377 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=72.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20051.986 E(kin)=898.198 temperature=50.364 | | Etotal =-20950.184 grad(E)=11.392 E(BOND)=911.188 E(ANGL)=422.391 | | E(DIHE)=2836.618 E(IMPR)=99.389 E(VDW )=1803.765 E(ELEC)=-27098.275 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=69.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.780 E(kin)=9.710 temperature=0.544 | | Etotal =15.308 grad(E)=0.162 E(BOND)=13.160 E(ANGL)=9.423 | | E(DIHE)=2.833 E(IMPR)=3.118 E(VDW )=25.448 E(ELEC)=30.519 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19946.725 E(kin)=923.736 temperature=51.796 | | Etotal =-20870.462 grad(E)=11.709 E(BOND)=918.673 E(ANGL)=435.047 | | E(DIHE)=2835.639 E(IMPR)=101.606 E(VDW )=1751.006 E(ELEC)=-26986.885 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=68.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.774 E(kin)=33.807 temperature=1.896 | | Etotal =119.190 grad(E)=0.505 E(BOND)=19.172 E(ANGL)=19.993 | | E(DIHE)=3.046 E(IMPR)=4.881 E(VDW )=59.556 E(ELEC)=136.641 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20085.513 E(kin)=894.025 temperature=50.130 | | Etotal =-20979.538 grad(E)=11.237 E(BOND)=901.390 E(ANGL)=417.057 | | E(DIHE)=2828.316 E(IMPR)=99.395 E(VDW )=1759.667 E(ELEC)=-27061.205 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=68.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20090.785 E(kin)=892.314 temperature=50.034 | | Etotal =-20983.099 grad(E)=11.273 E(BOND)=908.040 E(ANGL)=422.467 | | E(DIHE)=2826.560 E(IMPR)=98.622 E(VDW )=1813.983 E(ELEC)=-27129.852 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=70.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.218 E(kin)=7.977 temperature=0.447 | | Etotal =8.186 grad(E)=0.146 E(BOND)=13.208 E(ANGL)=6.932 | | E(DIHE)=2.851 E(IMPR)=2.897 E(VDW )=33.548 E(ELEC)=41.512 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=3.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19994.745 E(kin)=913.262 temperature=51.209 | | Etotal =-20908.007 grad(E)=11.564 E(BOND)=915.128 E(ANGL)=430.853 | | E(DIHE)=2832.613 E(IMPR)=100.611 E(VDW )=1771.998 E(ELEC)=-27034.541 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=69.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.477 E(kin)=31.664 temperature=1.775 | | Etotal =110.962 grad(E)=0.469 E(BOND)=18.120 E(ANGL)=17.823 | | E(DIHE)=5.216 E(IMPR)=4.545 E(VDW )=60.176 E(ELEC)=132.528 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=3.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20061.360 E(kin)=867.960 temperature=48.669 | | Etotal =-20929.321 grad(E)=11.650 E(BOND)=906.586 E(ANGL)=426.458 | | E(DIHE)=2837.809 E(IMPR)=105.098 E(VDW )=1753.352 E(ELEC)=-27035.383 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=70.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20077.358 E(kin)=888.569 temperature=49.824 | | Etotal =-20965.927 grad(E)=11.310 E(BOND)=901.035 E(ANGL)=417.215 | | E(DIHE)=2832.317 E(IMPR)=98.407 E(VDW )=1748.641 E(ELEC)=-27037.800 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=68.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.839 E(kin)=7.278 temperature=0.408 | | Etotal =10.999 grad(E)=0.161 E(BOND)=12.411 E(ANGL)=6.339 | | E(DIHE)=3.936 E(IMPR)=2.918 E(VDW )=5.560 E(ELEC)=17.679 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=3.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20015.398 E(kin)=907.089 temperature=50.863 | | Etotal =-20922.487 grad(E)=11.500 E(BOND)=911.605 E(ANGL)=427.444 | | E(DIHE)=2832.539 E(IMPR)=100.060 E(VDW )=1766.159 E(ELEC)=-27035.356 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=69.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.180 E(kin)=29.656 temperature=1.663 | | Etotal =99.467 grad(E)=0.428 E(BOND)=17.944 E(ANGL)=16.828 | | E(DIHE)=4.929 E(IMPR)=4.305 E(VDW )=53.159 E(ELEC)=115.121 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=3.357 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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 5983 SELRPN: 979 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 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 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 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 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 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 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 velocity [A/ps] : 0.00670 -0.00220 -0.01208 ang. mom. [amu A/ps] : 85925.87152 31988.31856 -10748.56619 kin. ener. [Kcal/mol] : 0.06998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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)=-20487.365 E(kin)=441.956 temperature=24.782 | | Etotal =-20929.321 grad(E)=11.650 E(BOND)=906.586 E(ANGL)=426.458 | | E(DIHE)=2837.809 E(IMPR)=105.098 E(VDW )=1753.352 E(ELEC)=-27035.383 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=70.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20981.647 E(kin)=459.226 temperature=25.750 | | Etotal =-21440.873 grad(E)=8.086 E(BOND)=800.285 E(ANGL)=324.580 | | E(DIHE)=2823.885 E(IMPR)=75.263 E(VDW )=1778.287 E(ELEC)=-27314.365 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=66.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20802.146 E(kin)=506.111 temperature=28.379 | | Etotal =-21308.257 grad(E)=8.696 E(BOND)=812.913 E(ANGL)=345.717 | | E(DIHE)=2829.312 E(IMPR)=80.353 E(VDW )=1743.294 E(ELEC)=-27192.344 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=67.589 | | 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 50 steps ----------------------- | E(kin)+E(total)=150.757 E(kin)=34.738 temperature=1.948 | | Etotal =123.993 grad(E)=0.783 E(BOND)=19.396 E(ANGL)=21.744 | | E(DIHE)=5.709 E(IMPR)=4.987 E(VDW )=17.901 E(ELEC)=91.310 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=1.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21036.437 E(kin)=448.802 temperature=25.165 | | Etotal =-21485.240 grad(E)=7.637 E(BOND)=801.261 E(ANGL)=316.488 | | E(DIHE)=2823.298 E(IMPR)=76.776 E(VDW )=1861.890 E(ELEC)=-27439.285 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=69.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21015.494 E(kin)=452.148 temperature=25.353 | | Etotal =-21467.642 grad(E)=7.837 E(BOND)=795.624 E(ANGL)=320.251 | | E(DIHE)=2822.711 E(IMPR)=75.606 E(VDW )=1843.667 E(ELEC)=-27400.056 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=69.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.967 E(kin)=10.126 temperature=0.568 | | Etotal =16.360 grad(E)=0.332 E(BOND)=8.019 E(ANGL)=7.936 | | E(DIHE)=1.799 E(IMPR)=1.365 E(VDW )=27.162 E(ELEC)=38.933 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20908.820 E(kin)=479.129 temperature=26.866 | | Etotal =-21387.950 grad(E)=8.267 E(BOND)=804.268 E(ANGL)=332.984 | | E(DIHE)=2826.012 E(IMPR)=77.979 E(VDW )=1793.480 E(ELEC)=-27296.200 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=68.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.179 E(kin)=37.184 temperature=2.085 | | Etotal =119.046 grad(E)=0.739 E(BOND)=17.175 E(ANGL)=20.737 | | E(DIHE)=5.368 E(IMPR)=4.359 E(VDW )=55.207 E(ELEC)=125.350 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=1.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21045.341 E(kin)=453.731 temperature=25.442 | | Etotal =-21499.072 grad(E)=7.592 E(BOND)=794.514 E(ANGL)=325.780 | | E(DIHE)=2826.572 E(IMPR)=72.560 E(VDW )=1825.127 E(ELEC)=-27413.152 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=65.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21042.125 E(kin)=447.112 temperature=25.071 | | Etotal =-21489.237 grad(E)=7.729 E(BOND)=794.731 E(ANGL)=317.265 | | E(DIHE)=2826.454 E(IMPR)=75.078 E(VDW )=1852.346 E(ELEC)=-27426.519 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=66.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.361 E(kin)=5.998 temperature=0.336 | | Etotal =6.297 grad(E)=0.182 E(BOND)=6.758 E(ANGL)=6.614 | | E(DIHE)=0.886 E(IMPR)=1.986 E(VDW )=9.824 E(ELEC)=9.301 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=1.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20953.255 E(kin)=468.457 temperature=26.268 | | Etotal =-21421.712 grad(E)=8.087 E(BOND)=801.089 E(ANGL)=327.744 | | E(DIHE)=2826.159 E(IMPR)=77.012 E(VDW )=1813.102 E(ELEC)=-27339.640 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=67.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.519 E(kin)=34.081 temperature=1.911 | | Etotal =108.356 grad(E)=0.663 E(BOND)=15.234 E(ANGL)=18.872 | | E(DIHE)=4.417 E(IMPR)=3.981 E(VDW )=53.236 E(ELEC)=119.490 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=1.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21013.147 E(kin)=435.267 temperature=24.407 | | Etotal =-21448.414 grad(E)=8.112 E(BOND)=807.371 E(ANGL)=322.849 | | E(DIHE)=2828.773 E(IMPR)=79.542 E(VDW )=1794.929 E(ELEC)=-27353.569 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=66.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21033.438 E(kin)=441.714 temperature=24.768 | | Etotal =-21475.153 grad(E)=7.771 E(BOND)=790.598 E(ANGL)=321.979 | | E(DIHE)=2826.285 E(IMPR)=74.537 E(VDW )=1790.230 E(ELEC)=-27350.234 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=66.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.500 E(kin)=4.299 temperature=0.241 | | Etotal =12.604 grad(E)=0.131 E(BOND)=6.759 E(ANGL)=4.078 | | E(DIHE)=1.626 E(IMPR)=2.179 E(VDW )=12.108 E(ELEC)=20.279 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=1.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20973.301 E(kin)=461.771 temperature=25.893 | | Etotal =-21435.072 grad(E)=8.008 E(BOND)=798.466 E(ANGL)=326.303 | | E(DIHE)=2826.191 E(IMPR)=76.393 E(VDW )=1807.384 E(ELEC)=-27342.288 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=67.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.995 E(kin)=31.778 temperature=1.782 | | Etotal =96.855 grad(E)=0.594 E(BOND)=14.357 E(ANGL)=16.659 | | E(DIHE)=3.911 E(IMPR)=3.772 E(VDW )=47.542 E(ELEC)=104.078 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=1.961 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60318 -0.27595 -16.68267 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= 17949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21448.414 grad(E)=8.112 E(BOND)=807.371 E(ANGL)=322.849 | | E(DIHE)=2828.773 E(IMPR)=79.542 E(VDW )=1794.929 E(ELEC)=-27353.569 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=66.758 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21456.401 grad(E)=7.864 E(BOND)=803.606 E(ANGL)=319.486 | | E(DIHE)=2828.736 E(IMPR)=78.682 E(VDW )=1794.786 E(ELEC)=-27353.381 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=66.766 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21517.028 grad(E)=5.828 E(BOND)=773.634 E(ANGL)=294.259 | | E(DIHE)=2828.433 E(IMPR)=73.097 E(VDW )=1793.569 E(ELEC)=-27351.696 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=66.837 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.886 grad(E)=5.111 E(BOND)=729.624 E(ANGL)=270.862 | | E(DIHE)=2827.909 E(IMPR)=76.063 E(VDW )=1791.127 E(ELEC)=-27347.529 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=67.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21588.848 grad(E)=8.382 E(BOND)=705.414 E(ANGL)=268.397 | | E(DIHE)=2827.481 E(IMPR)=95.103 E(VDW )=1788.317 E(ELEC)=-27345.585 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=67.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21608.421 grad(E)=3.963 E(BOND)=713.153 E(ANGL)=268.087 | | E(DIHE)=2827.649 E(IMPR)=67.614 E(VDW )=1789.519 E(ELEC)=-27346.464 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=67.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21635.457 grad(E)=2.607 E(BOND)=700.835 E(ANGL)=261.093 | | E(DIHE)=2827.231 E(IMPR)=63.031 E(VDW )=1787.673 E(ELEC)=-27347.062 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=66.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.883 grad(E)=2.970 E(BOND)=695.217 E(ANGL)=256.215 | | E(DIHE)=2826.767 E(IMPR)=63.938 E(VDW )=1785.391 E(ELEC)=-27347.876 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=66.915 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21651.789 grad(E)=5.605 E(BOND)=693.063 E(ANGL)=253.193 | | E(DIHE)=2826.227 E(IMPR)=74.119 E(VDW )=1781.941 E(ELEC)=-27351.564 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=66.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21661.018 grad(E)=2.657 E(BOND)=692.741 E(ANGL)=253.645 | | E(DIHE)=2826.448 E(IMPR)=61.172 E(VDW )=1783.498 E(ELEC)=-27349.843 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=66.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.884 grad(E)=2.000 E(BOND)=689.206 E(ANGL)=250.940 | | E(DIHE)=2826.346 E(IMPR)=59.510 E(VDW )=1781.272 E(ELEC)=-27352.399 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=66.723 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21675.394 grad(E)=2.670 E(BOND)=688.532 E(ANGL)=250.282 | | E(DIHE)=2826.322 E(IMPR)=61.615 E(VDW )=1780.247 E(ELEC)=-27353.624 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=66.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21694.323 grad(E)=1.735 E(BOND)=685.744 E(ANGL)=246.429 | | E(DIHE)=2825.933 E(IMPR)=58.048 E(VDW )=1776.769 E(ELEC)=-27358.239 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=66.461 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21696.434 grad(E)=2.218 E(BOND)=686.596 E(ANGL)=245.985 | | E(DIHE)=2825.789 E(IMPR)=59.348 E(VDW )=1775.299 E(ELEC)=-27360.365 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=66.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21711.126 grad(E)=2.647 E(BOND)=686.253 E(ANGL)=243.380 | | E(DIHE)=2825.404 E(IMPR)=60.357 E(VDW )=1771.440 E(ELEC)=-27368.257 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=66.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.128 grad(E)=2.680 E(BOND)=686.302 E(ANGL)=243.383 | | E(DIHE)=2825.400 E(IMPR)=60.454 E(VDW )=1771.396 E(ELEC)=-27368.354 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=66.071 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.106 grad(E)=3.792 E(BOND)=689.341 E(ANGL)=242.674 | | E(DIHE)=2825.223 E(IMPR)=63.161 E(VDW )=1768.060 E(ELEC)=-27379.436 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=65.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-21722.252 grad(E)=2.797 E(BOND)=688.062 E(ANGL)=242.480 | | E(DIHE)=2825.256 E(IMPR)=59.940 E(VDW )=1768.803 E(ELEC)=-27376.753 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=65.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.132 grad(E)=1.828 E(BOND)=688.664 E(ANGL)=241.589 | | E(DIHE)=2824.986 E(IMPR)=57.106 E(VDW )=1766.798 E(ELEC)=-27387.075 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=65.609 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21741.673 grad(E)=2.415 E(BOND)=691.331 E(ANGL)=242.779 | | E(DIHE)=2824.824 E(IMPR)=58.730 E(VDW )=1765.610 E(ELEC)=-27394.737 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=65.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21755.066 grad(E)=2.670 E(BOND)=692.370 E(ANGL)=242.411 | | E(DIHE)=2823.971 E(IMPR)=60.641 E(VDW )=1764.217 E(ELEC)=-27408.341 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=65.243 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21755.141 grad(E)=2.480 E(BOND)=692.038 E(ANGL)=242.313 | | E(DIHE)=2824.025 E(IMPR)=59.932 E(VDW )=1764.283 E(ELEC)=-27407.401 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=65.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.275 grad(E)=2.337 E(BOND)=694.800 E(ANGL)=241.273 | | E(DIHE)=2823.885 E(IMPR)=60.465 E(VDW )=1763.456 E(ELEC)=-27418.528 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=65.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21765.938 grad(E)=1.808 E(BOND)=693.523 E(ANGL)=241.137 | | E(DIHE)=2823.905 E(IMPR)=58.863 E(VDW )=1763.549 E(ELEC)=-27416.324 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=65.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.847 grad(E)=1.495 E(BOND)=692.854 E(ANGL)=239.836 | | E(DIHE)=2824.037 E(IMPR)=57.773 E(VDW )=1763.313 E(ELEC)=-27419.842 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=65.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21773.149 grad(E)=1.822 E(BOND)=693.048 E(ANGL)=239.725 | | E(DIHE)=2824.080 E(IMPR)=58.332 E(VDW )=1763.282 E(ELEC)=-27420.746 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=65.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.533 grad(E)=2.184 E(BOND)=692.125 E(ANGL)=238.654 | | E(DIHE)=2824.081 E(IMPR)=58.561 E(VDW )=1763.329 E(ELEC)=-27425.314 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=65.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21779.618 grad(E)=1.950 E(BOND)=692.085 E(ANGL)=238.679 | | E(DIHE)=2824.079 E(IMPR)=58.038 E(VDW )=1763.309 E(ELEC)=-27424.845 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=65.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21788.542 grad(E)=1.340 E(BOND)=690.451 E(ANGL)=237.977 | | E(DIHE)=2823.773 E(IMPR)=56.389 E(VDW )=1763.758 E(ELEC)=-27430.013 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=64.979 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21790.040 grad(E)=1.799 E(BOND)=690.464 E(ANGL)=238.355 | | E(DIHE)=2823.622 E(IMPR)=57.295 E(VDW )=1764.175 E(ELEC)=-27433.160 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=64.979 | | 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 =-21798.693 grad(E)=1.879 E(BOND)=688.819 E(ANGL)=238.757 | | E(DIHE)=2823.514 E(IMPR)=57.000 E(VDW )=1765.325 E(ELEC)=-27441.226 | | E(HARM)=0.000 E(CDIH)=4.259 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21798.698 grad(E)=1.832 E(BOND)=688.796 E(ANGL)=238.710 | | E(DIHE)=2823.515 E(IMPR)=56.902 E(VDW )=1765.290 E(ELEC)=-27441.029 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=64.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21797.357 grad(E)=3.864 E(BOND)=689.529 E(ANGL)=238.759 | | E(DIHE)=2823.559 E(IMPR)=63.543 E(VDW )=1766.499 E(ELEC)=-27448.098 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=64.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21802.716 grad(E)=1.504 E(BOND)=688.375 E(ANGL)=238.363 | | E(DIHE)=2823.524 E(IMPR)=56.586 E(VDW )=1765.777 E(ELEC)=-27444.313 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=64.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21806.893 grad(E)=1.014 E(BOND)=687.596 E(ANGL)=237.266 | | E(DIHE)=2823.423 E(IMPR)=55.921 E(VDW )=1766.020 E(ELEC)=-27445.992 | | E(HARM)=0.000 E(CDIH)=4.178 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21808.599 grad(E)=1.327 E(BOND)=687.665 E(ANGL)=236.638 | | E(DIHE)=2823.331 E(IMPR)=56.538 E(VDW )=1766.384 E(ELEC)=-27447.945 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=64.622 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21814.959 grad(E)=1.208 E(BOND)=686.881 E(ANGL)=235.515 | | E(DIHE)=2823.016 E(IMPR)=56.427 E(VDW )=1766.916 E(ELEC)=-27452.610 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=64.580 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21816.096 grad(E)=1.788 E(BOND)=687.316 E(ANGL)=235.423 | | E(DIHE)=2822.839 E(IMPR)=57.536 E(VDW )=1767.361 E(ELEC)=-27455.574 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=64.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21818.866 grad(E)=2.760 E(BOND)=690.700 E(ANGL)=236.739 | | E(DIHE)=2822.729 E(IMPR)=59.960 E(VDW )=1769.065 E(ELEC)=-27466.941 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=64.500 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21820.693 grad(E)=1.552 E(BOND)=688.983 E(ANGL)=235.804 | | E(DIHE)=2822.761 E(IMPR)=57.061 E(VDW )=1768.337 E(ELEC)=-27462.554 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=64.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.594 grad(E)=1.110 E(BOND)=690.122 E(ANGL)=236.074 | | E(DIHE)=2822.887 E(IMPR)=56.063 E(VDW )=1769.291 E(ELEC)=-27468.738 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=64.497 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21826.529 grad(E)=1.539 E(BOND)=691.519 E(ANGL)=236.649 | | E(DIHE)=2822.987 E(IMPR)=56.569 E(VDW )=1770.001 E(ELEC)=-27472.853 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=64.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21830.706 grad(E)=2.066 E(BOND)=693.417 E(ANGL)=236.721 | | E(DIHE)=2823.043 E(IMPR)=56.871 E(VDW )=1772.018 E(ELEC)=-27481.390 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=64.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21831.028 grad(E)=1.598 E(BOND)=692.789 E(ANGL)=236.552 | | E(DIHE)=2823.026 E(IMPR)=56.030 E(VDW )=1771.560 E(ELEC)=-27479.592 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=64.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21835.416 grad(E)=1.367 E(BOND)=693.060 E(ANGL)=235.671 | | E(DIHE)=2822.813 E(IMPR)=55.767 E(VDW )=1773.434 E(ELEC)=-27485.029 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=64.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21835.419 grad(E)=1.333 E(BOND)=693.028 E(ANGL)=235.678 | | E(DIHE)=2822.817 E(IMPR)=55.707 E(VDW )=1773.385 E(ELEC)=-27484.896 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=64.670 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.692 grad(E)=0.880 E(BOND)=692.442 E(ANGL)=234.570 | | E(DIHE)=2822.767 E(IMPR)=54.925 E(VDW )=1774.688 E(ELEC)=-27488.211 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=64.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21840.459 grad(E)=1.165 E(BOND)=692.707 E(ANGL)=234.231 | | E(DIHE)=2822.746 E(IMPR)=55.276 E(VDW )=1775.585 E(ELEC)=-27490.320 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=64.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21844.173 grad(E)=1.490 E(BOND)=693.464 E(ANGL)=233.616 | | E(DIHE)=2822.810 E(IMPR)=55.889 E(VDW )=1777.572 E(ELEC)=-27496.765 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=65.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21844.177 grad(E)=1.443 E(BOND)=693.410 E(ANGL)=233.615 | | E(DIHE)=2822.807 E(IMPR)=55.806 E(VDW )=1777.507 E(ELEC)=-27496.564 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=65.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.194 grad(E)=1.504 E(BOND)=694.629 E(ANGL)=233.851 | | E(DIHE)=2822.684 E(IMPR)=56.116 E(VDW )=1779.704 E(ELEC)=-27503.431 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=65.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21847.305 grad(E)=1.246 E(BOND)=694.331 E(ANGL)=233.739 | | E(DIHE)=2822.701 E(IMPR)=55.678 E(VDW )=1779.342 E(ELEC)=-27502.344 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=65.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21850.854 grad(E)=0.892 E(BOND)=693.493 E(ANGL)=233.466 | | E(DIHE)=2822.546 E(IMPR)=55.236 E(VDW )=1780.805 E(ELEC)=-27505.829 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=65.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21852.131 grad(E)=1.280 E(BOND)=693.391 E(ANGL)=233.679 | | E(DIHE)=2822.400 E(IMPR)=55.799 E(VDW )=1782.442 E(ELEC)=-27509.506 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=65.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21853.120 grad(E)=2.553 E(BOND)=691.449 E(ANGL)=233.243 | | E(DIHE)=2822.148 E(IMPR)=57.958 E(VDW )=1785.858 E(ELEC)=-27513.743 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=65.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21854.819 grad(E)=1.305 E(BOND)=691.951 E(ANGL)=233.196 | | E(DIHE)=2822.252 E(IMPR)=55.528 E(VDW )=1784.302 E(ELEC)=-27511.872 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=65.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.591 grad(E)=0.925 E(BOND)=690.569 E(ANGL)=232.551 | | E(DIHE)=2822.115 E(IMPR)=55.002 E(VDW )=1786.252 E(ELEC)=-27513.902 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=65.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21857.593 grad(E)=0.954 E(BOND)=690.545 E(ANGL)=232.544 | | E(DIHE)=2822.111 E(IMPR)=55.034 E(VDW )=1786.318 E(ELEC)=-27513.968 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=65.601 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21859.837 grad(E)=0.659 E(BOND)=690.345 E(ANGL)=232.297 | | E(DIHE)=2822.043 E(IMPR)=54.680 E(VDW )=1787.456 E(ELEC)=-27516.413 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=65.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-21860.621 grad(E)=0.905 E(BOND)=690.662 E(ANGL)=232.352 | | E(DIHE)=2821.984 E(IMPR)=54.949 E(VDW )=1788.674 E(ELEC)=-27518.943 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=65.546 | | 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= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-21863.384 grad(E)=1.164 E(BOND)=691.446 E(ANGL)=232.602 | | E(DIHE)=2821.731 E(IMPR)=55.153 E(VDW )=1791.068 E(ELEC)=-27525.204 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=65.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21863.385 grad(E)=1.186 E(BOND)=691.475 E(ANGL)=232.617 | | E(DIHE)=2821.726 E(IMPR)=55.180 E(VDW )=1791.114 E(ELEC)=-27525.320 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=65.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.116 grad(E)=1.526 E(BOND)=692.559 E(ANGL)=232.884 | | E(DIHE)=2821.531 E(IMPR)=55.489 E(VDW )=1793.603 E(ELEC)=-27531.103 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=65.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21865.397 grad(E)=1.062 E(BOND)=692.153 E(ANGL)=232.722 | | E(DIHE)=2821.581 E(IMPR)=54.877 E(VDW )=1792.912 E(ELEC)=-27529.532 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=65.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.695 grad(E)=0.734 E(BOND)=692.264 E(ANGL)=232.310 | | E(DIHE)=2821.596 E(IMPR)=54.465 E(VDW )=1794.269 E(ELEC)=-27532.373 | | E(HARM)=0.000 E(CDIH)=4.272 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21868.241 grad(E)=1.006 E(BOND)=692.740 E(ANGL)=232.250 | | E(DIHE)=2821.616 E(IMPR)=54.665 E(VDW )=1795.363 E(ELEC)=-27534.585 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=65.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21869.688 grad(E)=1.450 E(BOND)=693.134 E(ANGL)=231.899 | | E(DIHE)=2821.731 E(IMPR)=55.176 E(VDW )=1797.788 E(ELEC)=-27539.012 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=65.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21870.027 grad(E)=0.963 E(BOND)=692.883 E(ANGL)=231.921 | | E(DIHE)=2821.693 E(IMPR)=54.483 E(VDW )=1797.037 E(ELEC)=-27537.671 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=65.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.182 grad(E)=0.711 E(BOND)=692.943 E(ANGL)=231.736 | | E(DIHE)=2821.672 E(IMPR)=54.296 E(VDW )=1798.648 E(ELEC)=-27541.122 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=65.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21872.424 grad(E)=0.940 E(BOND)=693.213 E(ANGL)=231.799 | | E(DIHE)=2821.668 E(IMPR)=54.532 E(VDW )=1799.420 E(ELEC)=-27542.725 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=65.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21874.141 grad(E)=1.352 E(BOND)=694.068 E(ANGL)=232.449 | | E(DIHE)=2821.401 E(IMPR)=55.160 E(VDW )=1801.620 E(ELEC)=-27548.550 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=65.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21874.252 grad(E)=1.070 E(BOND)=693.818 E(ANGL)=232.266 | | E(DIHE)=2821.451 E(IMPR)=54.738 E(VDW )=1801.175 E(ELEC)=-27547.400 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=65.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.338 grad(E)=0.783 E(BOND)=694.405 E(ANGL)=232.666 | | E(DIHE)=2821.321 E(IMPR)=54.479 E(VDW )=1802.904 E(ELEC)=-27551.807 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=65.577 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21876.380 grad(E)=0.894 E(BOND)=694.579 E(ANGL)=232.781 | | E(DIHE)=2821.302 E(IMPR)=54.594 E(VDW )=1803.196 E(ELEC)=-27552.529 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=65.582 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.263 grad(E)=0.758 E(BOND)=694.116 E(ANGL)=232.322 | | E(DIHE)=2821.265 E(IMPR)=54.502 E(VDW )=1804.739 E(ELEC)=-27554.841 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=65.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21878.412 grad(E)=0.984 E(BOND)=694.073 E(ANGL)=232.237 | | E(DIHE)=2821.256 E(IMPR)=54.776 E(VDW )=1805.326 E(ELEC)=-27555.695 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=65.554 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.746 grad(E)=1.312 E(BOND)=693.144 E(ANGL)=231.744 | | E(DIHE)=2821.241 E(IMPR)=55.186 E(VDW )=1807.677 E(ELEC)=-27558.291 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=65.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21879.924 grad(E)=0.945 E(BOND)=693.292 E(ANGL)=231.808 | | E(DIHE)=2821.243 E(IMPR)=54.734 E(VDW )=1807.065 E(ELEC)=-27557.630 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=65.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.702 grad(E)=0.622 E(BOND)=692.593 E(ANGL)=231.643 | | E(DIHE)=2821.337 E(IMPR)=54.284 E(VDW )=1808.735 E(ELEC)=-27559.823 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=65.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21881.847 grad(E)=0.778 E(BOND)=692.464 E(ANGL)=231.667 | | E(DIHE)=2821.378 E(IMPR)=54.391 E(VDW )=1809.382 E(ELEC)=-27560.650 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=65.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.552 grad(E)=0.595 E(BOND)=692.440 E(ANGL)=231.920 | | E(DIHE)=2821.299 E(IMPR)=54.224 E(VDW )=1811.139 E(ELEC)=-27564.047 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=65.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21883.727 grad(E)=0.784 E(BOND)=692.611 E(ANGL)=232.158 | | E(DIHE)=2821.269 E(IMPR)=54.379 E(VDW )=1811.926 E(ELEC)=-27565.533 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=65.410 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21884.371 grad(E)=1.467 E(BOND)=693.313 E(ANGL)=232.017 | | E(DIHE)=2821.159 E(IMPR)=55.757 E(VDW )=1814.867 E(ELEC)=-27570.827 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=65.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21884.861 grad(E)=0.834 E(BOND)=692.878 E(ANGL)=231.978 | | E(DIHE)=2821.199 E(IMPR)=54.742 E(VDW )=1813.687 E(ELEC)=-27568.730 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=65.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21886.325 grad(E)=0.585 E(BOND)=692.813 E(ANGL)=231.384 | | E(DIHE)=2821.217 E(IMPR)=54.724 E(VDW )=1815.482 E(ELEC)=-27571.299 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=65.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21886.461 grad(E)=0.756 E(BOND)=692.919 E(ANGL)=231.238 | | E(DIHE)=2821.227 E(IMPR)=54.926 E(VDW )=1816.232 E(ELEC)=-27572.353 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=65.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21887.977 grad(E)=0.799 E(BOND)=692.905 E(ANGL)=230.660 | | E(DIHE)=2821.241 E(IMPR)=54.910 E(VDW )=1818.399 E(ELEC)=-27575.385 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=65.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21888.027 grad(E)=0.958 E(BOND)=692.967 E(ANGL)=230.579 | | E(DIHE)=2821.246 E(IMPR)=55.061 E(VDW )=1818.879 E(ELEC)=-27576.043 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=65.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.210 grad(E)=0.993 E(BOND)=693.733 E(ANGL)=230.264 | | E(DIHE)=2821.190 E(IMPR)=55.119 E(VDW )=1821.703 E(ELEC)=-27580.476 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=65.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.286 grad(E)=0.776 E(BOND)=693.529 E(ANGL)=230.287 | | E(DIHE)=2821.200 E(IMPR)=54.905 E(VDW )=1821.140 E(ELEC)=-27579.606 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=65.169 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.499 grad(E)=0.514 E(BOND)=694.144 E(ANGL)=230.125 | | E(DIHE)=2821.138 E(IMPR)=54.762 E(VDW )=1822.692 E(ELEC)=-27582.642 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=65.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21890.830 grad(E)=0.686 E(BOND)=694.872 E(ANGL)=230.121 | | E(DIHE)=2821.090 E(IMPR)=54.981 E(VDW )=1824.048 E(ELEC)=-27585.251 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=65.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21892.132 grad(E)=0.727 E(BOND)=695.786 E(ANGL)=230.003 | | E(DIHE)=2821.092 E(IMPR)=54.928 E(VDW )=1826.451 E(ELEC)=-27589.768 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=65.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21892.142 grad(E)=0.794 E(BOND)=695.906 E(ANGL)=230.012 | | E(DIHE)=2821.092 E(IMPR)=54.980 E(VDW )=1826.686 E(ELEC)=-27590.202 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=65.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.945 grad(E)=1.061 E(BOND)=696.272 E(ANGL)=229.791 | | E(DIHE)=2821.045 E(IMPR)=55.200 E(VDW )=1829.458 E(ELEC)=-27594.172 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=65.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-21893.087 grad(E)=0.732 E(BOND)=696.112 E(ANGL)=229.814 | | E(DIHE)=2821.057 E(IMPR)=54.881 E(VDW )=1828.677 E(ELEC)=-27593.064 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=65.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.276 grad(E)=0.516 E(BOND)=695.653 E(ANGL)=229.446 | | E(DIHE)=2820.901 E(IMPR)=54.733 E(VDW )=1830.420 E(ELEC)=-27594.911 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=65.433 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.636 grad(E)=0.724 E(BOND)=695.466 E(ANGL)=229.264 | | E(DIHE)=2820.762 E(IMPR)=54.889 E(VDW )=1832.066 E(ELEC)=-27596.623 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=65.497 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21895.644 grad(E)=1.207 E(BOND)=695.397 E(ANGL)=229.218 | | E(DIHE)=2820.497 E(IMPR)=55.218 E(VDW )=1835.353 E(ELEC)=-27601.052 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=65.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21895.772 grad(E)=0.885 E(BOND)=695.345 E(ANGL)=229.183 | | E(DIHE)=2820.561 E(IMPR)=54.886 E(VDW )=1834.518 E(ELEC)=-27599.940 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=65.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.091 grad(E)=0.584 E(BOND)=695.724 E(ANGL)=229.499 | | E(DIHE)=2820.502 E(IMPR)=54.328 E(VDW )=1836.896 E(ELEC)=-27603.837 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=65.609 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21897.126 grad(E)=0.674 E(BOND)=695.851 E(ANGL)=229.601 | | E(DIHE)=2820.492 E(IMPR)=54.329 E(VDW )=1837.358 E(ELEC)=-27604.582 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=65.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.148 grad(E)=0.558 E(BOND)=695.871 E(ANGL)=229.855 | | E(DIHE)=2820.463 E(IMPR)=54.124 E(VDW )=1838.916 E(ELEC)=-27607.149 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=65.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21898.245 grad(E)=0.739 E(BOND)=695.961 E(ANGL)=230.013 | | E(DIHE)=2820.453 E(IMPR)=54.217 E(VDW )=1839.576 E(ELEC)=-27608.222 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=65.598 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.282 grad(E)=0.683 E(BOND)=695.862 E(ANGL)=230.200 | | E(DIHE)=2820.352 E(IMPR)=54.148 E(VDW )=1841.765 E(ELEC)=-27611.243 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=65.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21899.287 grad(E)=0.634 E(BOND)=695.850 E(ANGL)=230.176 | | E(DIHE)=2820.359 E(IMPR)=54.109 E(VDW )=1841.613 E(ELEC)=-27611.035 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=65.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.349 grad(E)=0.491 E(BOND)=695.327 E(ANGL)=229.897 | | E(DIHE)=2820.295 E(IMPR)=53.967 E(VDW )=1843.032 E(ELEC)=-27612.483 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=65.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21900.515 grad(E)=0.685 E(BOND)=695.162 E(ANGL)=229.829 | | E(DIHE)=2820.264 E(IMPR)=54.071 E(VDW )=1843.870 E(ELEC)=-27613.322 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=65.524 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21901.256 grad(E)=1.095 E(BOND)=695.424 E(ANGL)=229.614 | | E(DIHE)=2820.121 E(IMPR)=54.415 E(VDW )=1846.182 E(ELEC)=-27616.626 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=65.511 | | 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 =-21901.394 grad(E)=0.761 E(BOND)=695.285 E(ANGL)=229.630 | | E(DIHE)=2820.159 E(IMPR)=54.091 E(VDW )=1845.518 E(ELEC)=-27615.689 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=65.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21902.389 grad(E)=0.573 E(BOND)=695.837 E(ANGL)=229.633 | | E(DIHE)=2820.042 E(IMPR)=53.985 E(VDW )=1847.153 E(ELEC)=-27618.654 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=65.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21902.407 grad(E)=0.650 E(BOND)=695.951 E(ANGL)=229.654 | | E(DIHE)=2820.026 E(IMPR)=54.045 E(VDW )=1847.404 E(ELEC)=-27619.104 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=65.518 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21903.401 grad(E)=0.514 E(BOND)=696.381 E(ANGL)=229.783 | | E(DIHE)=2819.966 E(IMPR)=53.937 E(VDW )=1848.741 E(ELEC)=-27621.837 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=65.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21903.536 grad(E)=0.707 E(BOND)=696.715 E(ANGL)=229.929 | | E(DIHE)=2819.939 E(IMPR)=54.064 E(VDW )=1849.458 E(ELEC)=-27623.280 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=65.547 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21904.275 grad(E)=0.931 E(BOND)=697.261 E(ANGL)=230.028 | | E(DIHE)=2819.874 E(IMPR)=54.416 E(VDW )=1851.535 E(ELEC)=-27627.089 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=65.599 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21904.375 grad(E)=0.671 E(BOND)=697.063 E(ANGL)=229.965 | | E(DIHE)=2819.889 E(IMPR)=54.143 E(VDW )=1850.996 E(ELEC)=-27626.111 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=65.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21905.399 grad(E)=0.458 E(BOND)=696.887 E(ANGL)=229.781 | | E(DIHE)=2819.795 E(IMPR)=54.065 E(VDW )=1852.353 E(ELEC)=-27628.051 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=65.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21905.520 grad(E)=0.600 E(BOND)=696.916 E(ANGL)=229.771 | | E(DIHE)=2819.755 E(IMPR)=54.184 E(VDW )=1853.014 E(ELEC)=-27628.981 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=65.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21906.534 grad(E)=0.634 E(BOND)=696.887 E(ANGL)=229.553 | | E(DIHE)=2819.785 E(IMPR)=54.329 E(VDW )=1854.795 E(ELEC)=-27631.659 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=65.691 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21906.550 grad(E)=0.718 E(BOND)=696.917 E(ANGL)=229.544 | | E(DIHE)=2819.791 E(IMPR)=54.411 E(VDW )=1855.050 E(ELEC)=-27632.037 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=65.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21907.266 grad(E)=0.883 E(BOND)=697.354 E(ANGL)=229.745 | | E(DIHE)=2819.827 E(IMPR)=54.660 E(VDW )=1857.240 E(ELEC)=-27635.738 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=65.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21907.339 grad(E)=0.656 E(BOND)=697.209 E(ANGL)=229.670 | | E(DIHE)=2819.817 E(IMPR)=54.442 E(VDW )=1856.723 E(ELEC)=-27634.874 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=65.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21908.272 grad(E)=0.458 E(BOND)=697.417 E(ANGL)=229.872 | | E(DIHE)=2819.876 E(IMPR)=54.322 E(VDW )=1858.116 E(ELEC)=-27637.446 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=65.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21908.459 grad(E)=0.627 E(BOND)=697.694 E(ANGL)=230.105 | | E(DIHE)=2819.922 E(IMPR)=54.431 E(VDW )=1859.090 E(ELEC)=-27639.220 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=65.500 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21909.277 grad(E)=0.910 E(BOND)=697.702 E(ANGL)=230.142 | | E(DIHE)=2819.912 E(IMPR)=54.656 E(VDW )=1861.168 E(ELEC)=-27642.276 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=65.318 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21909.312 grad(E)=0.750 E(BOND)=697.666 E(ANGL)=230.112 | | E(DIHE)=2819.913 E(IMPR)=54.512 E(VDW )=1860.817 E(ELEC)=-27641.766 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=65.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21910.170 grad(E)=0.541 E(BOND)=697.565 E(ANGL)=230.037 | | E(DIHE)=2819.818 E(IMPR)=54.421 E(VDW )=1862.516 E(ELEC)=-27643.821 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=65.179 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21910.170 grad(E)=0.545 E(BOND)=697.566 E(ANGL)=230.038 | | E(DIHE)=2819.817 E(IMPR)=54.424 E(VDW )=1862.529 E(ELEC)=-27643.836 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=65.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21910.884 grad(E)=0.392 E(BOND)=697.233 E(ANGL)=229.898 | | E(DIHE)=2819.785 E(IMPR)=54.363 E(VDW )=1863.386 E(ELEC)=-27644.692 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=65.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21911.211 grad(E)=0.559 E(BOND)=697.016 E(ANGL)=229.842 | | E(DIHE)=2819.750 E(IMPR)=54.499 E(VDW )=1864.494 E(ELEC)=-27645.776 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=65.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21911.744 grad(E)=1.072 E(BOND)=697.164 E(ANGL)=230.240 | | E(DIHE)=2819.611 E(IMPR)=55.014 E(VDW )=1866.409 E(ELEC)=-27649.071 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=64.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21911.911 grad(E)=0.698 E(BOND)=697.048 E(ANGL)=230.065 | | E(DIHE)=2819.654 E(IMPR)=54.632 E(VDW )=1865.776 E(ELEC)=-27647.994 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=64.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21912.658 grad(E)=0.534 E(BOND)=697.402 E(ANGL)=230.409 | | E(DIHE)=2819.565 E(IMPR)=54.568 E(VDW )=1867.004 E(ELEC)=-27650.556 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=64.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21912.661 grad(E)=0.570 E(BOND)=697.439 E(ANGL)=230.441 | | E(DIHE)=2819.558 E(IMPR)=54.593 E(VDW )=1867.094 E(ELEC)=-27650.742 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=64.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21913.412 grad(E)=0.403 E(BOND)=697.592 E(ANGL)=230.393 | | E(DIHE)=2819.506 E(IMPR)=54.432 E(VDW )=1867.928 E(ELEC)=-27652.263 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=65.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-21913.646 grad(E)=0.570 E(BOND)=697.895 E(ANGL)=230.447 | | E(DIHE)=2819.464 E(IMPR)=54.465 E(VDW )=1868.734 E(ELEC)=-27653.705 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=65.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21914.317 grad(E)=0.873 E(BOND)=697.860 E(ANGL)=230.011 | | E(DIHE)=2819.368 E(IMPR)=54.845 E(VDW )=1870.255 E(ELEC)=-27655.726 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=65.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21914.388 grad(E)=0.654 E(BOND)=697.817 E(ANGL)=230.077 | | E(DIHE)=2819.389 E(IMPR)=54.625 E(VDW )=1869.891 E(ELEC)=-27655.251 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=65.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21915.149 grad(E)=0.528 E(BOND)=697.518 E(ANGL)=229.879 | | E(DIHE)=2819.304 E(IMPR)=54.577 E(VDW )=1870.970 E(ELEC)=-27656.559 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=65.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21915.149 grad(E)=0.542 E(BOND)=697.515 E(ANGL)=229.876 | | E(DIHE)=2819.302 E(IMPR)=54.586 E(VDW )=1871.000 E(ELEC)=-27656.595 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=65.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21915.862 grad(E)=0.394 E(BOND)=697.553 E(ANGL)=230.066 | | E(DIHE)=2819.222 E(IMPR)=54.391 E(VDW )=1871.731 E(ELEC)=-27658.127 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=65.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21915.990 grad(E)=0.542 E(BOND)=697.678 E(ANGL)=230.247 | | E(DIHE)=2819.176 E(IMPR)=54.410 E(VDW )=1872.207 E(ELEC)=-27659.103 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=65.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21916.420 grad(E)=0.914 E(BOND)=698.539 E(ANGL)=230.768 | | E(DIHE)=2818.960 E(IMPR)=54.662 E(VDW )=1873.402 E(ELEC)=-27662.271 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=65.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21916.554 grad(E)=0.590 E(BOND)=698.205 E(ANGL)=230.561 | | E(DIHE)=2819.029 E(IMPR)=54.403 E(VDW )=1873.006 E(ELEC)=-27661.235 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=65.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21917.201 grad(E)=0.452 E(BOND)=698.657 E(ANGL)=230.644 | | E(DIHE)=2818.939 E(IMPR)=54.339 E(VDW )=1873.796 E(ELEC)=-27663.091 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=65.607 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21917.215 grad(E)=0.520 E(BOND)=698.757 E(ANGL)=230.673 | | E(DIHE)=2818.925 E(IMPR)=54.380 E(VDW )=1873.932 E(ELEC)=-27663.404 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=65.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21917.846 grad(E)=0.471 E(BOND)=698.668 E(ANGL)=230.332 | | E(DIHE)=2818.923 E(IMPR)=54.285 E(VDW )=1874.732 E(ELEC)=-27664.383 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=65.706 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21917.885 grad(E)=0.598 E(BOND)=698.681 E(ANGL)=230.249 | | E(DIHE)=2818.923 E(IMPR)=54.340 E(VDW )=1874.991 E(ELEC)=-27664.694 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=65.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21918.391 grad(E)=0.673 E(BOND)=698.408 E(ANGL)=229.836 | | E(DIHE)=2818.908 E(IMPR)=54.339 E(VDW )=1876.104 E(ELEC)=-27665.810 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=65.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21918.423 grad(E)=0.529 E(BOND)=698.439 E(ANGL)=229.901 | | E(DIHE)=2818.910 E(IMPR)=54.251 E(VDW )=1875.883 E(ELEC)=-27665.592 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=65.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21919.034 grad(E)=0.356 E(BOND)=698.160 E(ANGL)=229.789 | | E(DIHE)=2818.875 E(IMPR)=54.157 E(VDW )=1876.578 E(ELEC)=-27666.531 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=65.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21919.176 grad(E)=0.483 E(BOND)=698.050 E(ANGL)=229.774 | | E(DIHE)=2818.852 E(IMPR)=54.211 E(VDW )=1877.119 E(ELEC)=-27667.248 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=66.019 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21919.741 grad(E)=0.597 E(BOND)=698.109 E(ANGL)=229.916 | | E(DIHE)=2818.820 E(IMPR)=54.432 E(VDW )=1878.270 E(ELEC)=-27669.381 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=66.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21919.746 grad(E)=0.549 E(BOND)=698.093 E(ANGL)=229.898 | | E(DIHE)=2818.822 E(IMPR)=54.386 E(VDW )=1878.178 E(ELEC)=-27669.213 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=66.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21920.306 grad(E)=0.498 E(BOND)=698.212 E(ANGL)=229.913 | | E(DIHE)=2818.897 E(IMPR)=54.361 E(VDW )=1879.260 E(ELEC)=-27671.021 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=66.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21920.306 grad(E)=0.489 E(BOND)=698.208 E(ANGL)=229.911 | | E(DIHE)=2818.896 E(IMPR)=54.356 E(VDW )=1879.242 E(ELEC)=-27670.990 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=66.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21920.822 grad(E)=0.480 E(BOND)=698.035 E(ANGL)=229.635 | | E(DIHE)=2818.864 E(IMPR)=54.281 E(VDW )=1880.088 E(ELEC)=-27671.834 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=66.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21920.835 grad(E)=0.564 E(BOND)=698.022 E(ANGL)=229.595 | | E(DIHE)=2818.858 E(IMPR)=54.315 E(VDW )=1880.250 E(ELEC)=-27671.993 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=66.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.332 grad(E)=0.481 E(BOND)=697.944 E(ANGL)=229.273 | | E(DIHE)=2818.773 E(IMPR)=54.215 E(VDW )=1881.207 E(ELEC)=-27672.906 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=66.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21921.334 grad(E)=0.452 E(BOND)=697.942 E(ANGL)=229.287 | | E(DIHE)=2818.778 E(IMPR)=54.203 E(VDW )=1881.150 E(ELEC)=-27672.853 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=66.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.823 grad(E)=0.325 E(BOND)=697.922 E(ANGL)=229.244 | | E(DIHE)=2818.750 E(IMPR)=54.076 E(VDW )=1881.662 E(ELEC)=-27673.608 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=66.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.987 grad(E)=0.467 E(BOND)=698.012 E(ANGL)=229.268 | | E(DIHE)=2818.726 E(IMPR)=54.077 E(VDW )=1882.182 E(ELEC)=-27674.362 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=66.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21922.368 grad(E)=0.788 E(BOND)=698.451 E(ANGL)=229.602 | | E(DIHE)=2818.643 E(IMPR)=54.280 E(VDW )=1883.249 E(ELEC)=-27676.638 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=66.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21922.448 grad(E)=0.540 E(BOND)=698.285 E(ANGL)=229.479 | | E(DIHE)=2818.666 E(IMPR)=54.098 E(VDW )=1882.932 E(ELEC)=-27675.970 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=66.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21922.965 grad(E)=0.404 E(BOND)=698.544 E(ANGL)=229.585 | | E(DIHE)=2818.659 E(IMPR)=54.073 E(VDW )=1883.680 E(ELEC)=-27677.554 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=66.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21922.973 grad(E)=0.455 E(BOND)=698.596 E(ANGL)=229.609 | | E(DIHE)=2818.659 E(IMPR)=54.105 E(VDW )=1883.786 E(ELEC)=-27677.775 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=66.072 | | E(COUP)=0.000 E(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 =-21923.471 grad(E)=0.368 E(BOND)=698.612 E(ANGL)=229.401 | | E(DIHE)=2818.637 E(IMPR)=54.107 E(VDW )=1884.349 E(ELEC)=-27678.608 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=66.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21923.536 grad(E)=0.505 E(BOND)=698.674 E(ANGL)=229.328 | | E(DIHE)=2818.628 E(IMPR)=54.198 E(VDW )=1884.644 E(ELEC)=-27679.037 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=66.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.868 grad(E)=0.734 E(BOND)=698.784 E(ANGL)=228.916 | | E(DIHE)=2818.577 E(IMPR)=54.442 E(VDW )=1885.471 E(ELEC)=-27679.976 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=65.903 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21923.935 grad(E)=0.502 E(BOND)=698.725 E(ANGL)=229.015 | | E(DIHE)=2818.591 E(IMPR)=54.261 E(VDW )=1885.228 E(ELEC)=-27679.704 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=65.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21924.453 grad(E)=0.336 E(BOND)=698.710 E(ANGL)=228.762 | | E(DIHE)=2818.554 E(IMPR)=54.189 E(VDW )=1885.764 E(ELEC)=-27680.278 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=65.853 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21924.503 grad(E)=0.429 E(BOND)=698.754 E(ANGL)=228.688 | | E(DIHE)=2818.541 E(IMPR)=54.233 E(VDW )=1885.994 E(ELEC)=-27680.519 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=65.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21924.971 grad(E)=0.438 E(BOND)=698.788 E(ANGL)=228.782 | | E(DIHE)=2818.477 E(IMPR)=54.253 E(VDW )=1886.489 E(ELEC)=-27681.526 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=65.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21924.979 grad(E)=0.500 E(BOND)=698.809 E(ANGL)=228.806 | | E(DIHE)=2818.468 E(IMPR)=54.290 E(VDW )=1886.565 E(ELEC)=-27681.677 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=65.734 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.379 grad(E)=0.501 E(BOND)=698.923 E(ANGL)=229.096 | | E(DIHE)=2818.466 E(IMPR)=54.276 E(VDW )=1887.111 E(ELEC)=-27682.982 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=65.663 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.389 grad(E)=0.428 E(BOND)=698.894 E(ANGL)=229.046 | | E(DIHE)=2818.466 E(IMPR)=54.240 E(VDW )=1887.035 E(ELEC)=-27682.804 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=65.673 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.836 grad(E)=0.296 E(BOND)=698.698 E(ANGL)=229.161 | | E(DIHE)=2818.496 E(IMPR)=54.083 E(VDW )=1887.298 E(ELEC)=-27683.277 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=65.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.950 grad(E)=0.409 E(BOND)=698.617 E(ANGL)=229.311 | | E(DIHE)=2818.525 E(IMPR)=54.057 E(VDW )=1887.521 E(ELEC)=-27683.666 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=65.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21926.408 grad(E)=0.507 E(BOND)=698.274 E(ANGL)=229.241 | | E(DIHE)=2818.402 E(IMPR)=54.108 E(VDW )=1887.924 E(ELEC)=-27684.034 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=65.668 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21926.413 grad(E)=0.461 E(BOND)=698.292 E(ANGL)=229.240 | | E(DIHE)=2818.412 E(IMPR)=54.081 E(VDW )=1887.888 E(ELEC)=-27684.002 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=65.667 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21926.640 grad(E)=0.700 E(BOND)=698.212 E(ANGL)=229.180 | | E(DIHE)=2818.300 E(IMPR)=54.253 E(VDW )=1888.267 E(ELEC)=-27684.576 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=65.692 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21926.719 grad(E)=0.439 E(BOND)=698.213 E(ANGL)=229.184 | | E(DIHE)=2818.337 E(IMPR)=54.087 E(VDW )=1888.138 E(ELEC)=-27684.384 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=65.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21927.110 grad(E)=0.290 E(BOND)=698.263 E(ANGL)=229.192 | | E(DIHE)=2818.272 E(IMPR)=53.977 E(VDW )=1888.396 E(ELEC)=-27684.977 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=65.708 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21927.180 grad(E)=0.384 E(BOND)=698.350 E(ANGL)=229.232 | | E(DIHE)=2818.233 E(IMPR)=53.986 E(VDW )=1888.564 E(ELEC)=-27685.354 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=65.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21927.572 grad(E)=0.431 E(BOND)=698.645 E(ANGL)=229.335 | | E(DIHE)=2818.142 E(IMPR)=54.044 E(VDW )=1888.853 E(ELEC)=-27686.431 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=65.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21927.579 grad(E)=0.492 E(BOND)=698.703 E(ANGL)=229.359 | | E(DIHE)=2818.129 E(IMPR)=54.081 E(VDW )=1888.898 E(ELEC)=-27686.594 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=65.776 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21927.944 grad(E)=0.429 E(BOND)=699.038 E(ANGL)=229.410 | | E(DIHE)=2818.040 E(IMPR)=54.104 E(VDW )=1889.154 E(ELEC)=-27687.585 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=65.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21927.947 grad(E)=0.394 E(BOND)=699.005 E(ANGL)=229.402 | | E(DIHE)=2818.047 E(IMPR)=54.083 E(VDW )=1889.134 E(ELEC)=-27687.509 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=65.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.305 grad(E)=0.282 E(BOND)=698.953 E(ANGL)=229.200 | | E(DIHE)=2818.003 E(IMPR)=54.068 E(VDW )=1889.227 E(ELEC)=-27687.697 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=65.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.444 grad(E)=0.402 E(BOND)=698.988 E(ANGL)=229.036 | | E(DIHE)=2817.956 E(IMPR)=54.141 E(VDW )=1889.337 E(ELEC)=-27687.904 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=65.915 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21928.609 grad(E)=0.805 E(BOND)=698.999 E(ANGL)=228.809 | | E(DIHE)=2817.938 E(IMPR)=54.417 E(VDW )=1889.536 E(ELEC)=-27688.353 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=65.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21928.742 grad(E)=0.458 E(BOND)=698.960 E(ANGL)=228.874 | | E(DIHE)=2817.944 E(IMPR)=54.174 E(VDW )=1889.454 E(ELEC)=-27688.175 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=65.947 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21929.126 grad(E)=0.305 E(BOND)=698.951 E(ANGL)=228.831 | | E(DIHE)=2817.956 E(IMPR)=54.044 E(VDW )=1889.538 E(ELEC)=-27688.492 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=65.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21929.161 grad(E)=0.389 E(BOND)=698.982 E(ANGL)=228.837 | | E(DIHE)=2817.962 E(IMPR)=54.048 E(VDW )=1889.575 E(ELEC)=-27688.620 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=65.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21929.498 grad(E)=0.372 E(BOND)=699.214 E(ANGL)=228.800 | | E(DIHE)=2817.976 E(IMPR)=53.958 E(VDW )=1889.534 E(ELEC)=-27689.088 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=66.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21929.504 grad(E)=0.425 E(BOND)=699.260 E(ANGL)=228.800 | | E(DIHE)=2817.979 E(IMPR)=53.972 E(VDW )=1889.529 E(ELEC)=-27689.160 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=66.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21929.825 grad(E)=0.401 E(BOND)=699.459 E(ANGL)=228.660 | | E(DIHE)=2817.924 E(IMPR)=53.987 E(VDW )=1889.392 E(ELEC)=-27689.451 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=66.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21929.827 grad(E)=0.377 E(BOND)=699.442 E(ANGL)=228.665 | | E(DIHE)=2817.927 E(IMPR)=53.974 E(VDW )=1889.400 E(ELEC)=-27689.434 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=66.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21930.169 grad(E)=0.285 E(BOND)=699.120 E(ANGL)=228.484 | | E(DIHE)=2817.862 E(IMPR)=53.972 E(VDW )=1889.230 E(ELEC)=-27689.103 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=66.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21930.209 grad(E)=0.381 E(BOND)=698.999 E(ANGL)=228.421 | | E(DIHE)=2817.833 E(IMPR)=54.032 E(VDW )=1889.150 E(ELEC)=-27688.943 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=66.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.030, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.030, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.030, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.030, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.030, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.030, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.030, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.030, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.957 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.247 E(NOE)= 3.042 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.097 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.385 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.275 E(NOE)= 3.782 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.316 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.566 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.216 E(NOE)= 2.324 NOEPRI: RMS diff. = 0.030, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.030, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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= 2.912 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.112 E(NOE)= 0.625 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.939 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.961 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.161 E(NOE)= 1.296 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 22 ========== set-i-atoms 56 ILE HA set-j-atoms 56 ILE HB R= 2.960 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.190 E(NOE)= 1.805 ========== 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)= 0.728 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.957 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.247 E(NOE)= 3.042 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.932 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.162 E(NOE)= 1.312 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.396 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.156 E(NOE)= 1.209 ========== spectrum 1 restraint 54 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.521 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.161 E(NOE)= 1.301 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.601 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.151 E(NOE)= 1.136 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.097 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.267 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.157 E(NOE)= 1.235 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.385 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.275 E(NOE)= 3.782 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.604 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.635 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.115 E(NOE)= 0.664 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.510 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.230 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.464 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.194 E(NOE)= 1.877 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.732 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.182 E(NOE)= 1.655 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.333 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.163 E(NOE)= 1.326 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.823 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.208 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.933 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.163 E(NOE)= 1.331 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.729 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.179 E(NOE)= 1.597 ========== spectrum 1 restraint 333 ========== set-i-atoms 100 GLU HA set-j-atoms 100 GLU HG1 R= 3.636 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 340 ========== set-i-atoms 79 GLU HN set-j-atoms 81 LYS HG1 81 LYS HG2 R= 5.906 NOE= 0.00 (- 0.00/+ 5.79) Delta= -0.116 E(NOE)= 0.676 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.803 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.482 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.122 E(NOE)= 0.748 ========== spectrum 1 restraint 668 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.829 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.894 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.465 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.165 E(NOE)= 1.366 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.698 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.647 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.645 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.165 E(NOE)= 1.357 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.377 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.167 E(NOE)= 1.398 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.178 E(NOE)= 1.591 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.525 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.786 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.136 E(NOE)= 0.919 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.316 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 843 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.738 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.566 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.216 E(NOE)= 2.324 NOEPRI: RMS diff. = 0.030, #(violat.> 0.1)= 45 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.030, #(viol.> 0.1)= 45 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 45.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.300236E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.606 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.605682 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.263 1.329 -0.066 1.076 250.000 ( 40 N | 40 CA ) 1.383 1.458 -0.075 1.413 250.000 ( 39 C | 40 N ) 1.277 1.329 -0.052 0.682 250.000 ( 80 N | 80 CA ) 1.405 1.458 -0.053 0.689 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.671 250.000 ( 99 CA | 99 C ) 1.469 1.525 -0.056 0.777 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187699E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 CA | 30 CB | 30 HB2 ) 104.217 109.283 -5.066 0.391 50.000 ( 31 HN | 31 N | 31 CA ) 113.783 119.237 -5.453 0.453 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.656 109.283 -5.627 0.482 50.000 ( 30 C | 31 N | 31 HN ) 125.064 119.249 5.815 0.515 50.000 ( 38 HN | 38 N | 38 CA ) 113.266 119.237 -5.971 0.543 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.268 108.724 -6.455 0.635 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.026 108.724 5.302 0.428 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.877 108.693 6.184 0.582 50.000 ( 39 CB | 39 OG1 | 39 HG1 ) 103.398 109.500 -6.102 0.567 50.000 ( 40 HN | 40 N | 40 CA ) 113.956 119.237 -5.280 0.425 50.000 ( 40 CA | 40 CB | 40 HB2 ) 102.596 109.283 -6.687 0.681 50.000 ( 73 HG | 73 CG | 73 CD1 ) 115.050 108.128 6.922 0.730 50.000 ( 80 HN | 80 N | 80 CA ) 113.967 119.237 -5.270 0.423 50.000 ( 94 CA | 94 CB | 94 HB ) 102.883 108.278 -5.394 0.443 50.000 ( 97 HN | 97 N | 97 CA ) 114.036 119.237 -5.200 0.412 50.000 ( 100 N | 100 CA | 100 HA ) 101.379 108.051 -6.672 0.678 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.335 109.283 -6.948 0.735 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 116.579 125.190 -8.610 1.129 50.000 ( 123 HN | 123 N | 123 CA ) 112.689 119.237 -6.548 0.653 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.264 109.283 -5.019 0.384 50.000 ( 122 C | 123 N | 123 HN ) 126.141 119.249 6.892 0.724 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.045 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04529 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 172.097 180.000 7.903 1.902 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.948 180.000 5.052 0.777 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.003 180.000 -5.997 1.095 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.857 180.000 -6.143 1.149 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.555 180.000 5.445 0.903 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -174.682 180.000 -5.318 0.861 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 171.382 180.000 8.618 2.262 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.475 180.000 -5.525 0.930 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) 174.466 180.000 5.534 0.933 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.120 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11972 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5983 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5983 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 201551 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4317.488 grad(E)=2.434 E(BOND)=61.630 E(ANGL)=177.632 | | E(DIHE)=563.567 E(IMPR)=54.032 E(VDW )=-565.080 E(ELEC)=-4679.568 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=66.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5983 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_10.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= 5983 current= 0 HEAP: maximum use= 2567656 current use= 822672 X-PLOR: total CPU time= 1116.7400 s X-PLOR: entry time at 09:26:19 11-Sep-04 X-PLOR: exit time at 09:44:57 11-Sep-04