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 09:27:00 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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_18.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1707.24 COOR>REMARK E-NOE_restraints: 42.8859 COOR>REMARK E-CDIH_restraints: 6.3457 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.417181E-02 COOR>REMARK RMS-CDIH_restraints: 0.750346 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 27 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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 16:23:43 created by user: COOR>ATOM 1 HA MET 1 1.395 0.225 -2.054 1.00 0.00 COOR>ATOM 2 CB MET 1 3.161 1.075 -1.188 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 21:04:29 $ X-PLOR>!$RCSfile: waterrefine18.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 53.957000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.636000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.998000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -61.835000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.806000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -39.519000 X-PLOR>evaluate ($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= 1984(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 2011(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 141(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2044(MAXA= 36000) NBOND= 2041(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2044(MAXA= 36000) NBOND= 2041(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2044(MAXA= 36000) NBOND= 2041(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 2095(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 183(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2356(MAXA= 36000) NBOND= 2249(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 260(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3004(MAXA= 36000) NBOND= 2681(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2368(MAXA= 36000) NBOND= 2257(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 264(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3016(MAXA= 36000) NBOND= 2689(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 480(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2368(MAXA= 36000) NBOND= 2257(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 264(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3016(MAXA= 36000) NBOND= 2689(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 480(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2371(MAXA= 36000) NBOND= 2259(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 265(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3019(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 481(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2476(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 300(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3124(MAXA= 36000) NBOND= 2761(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2476(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 300(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3124(MAXA= 36000) NBOND= 2761(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2500(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3788(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3148(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2641(MAXA= 36000) NBOND= 2439(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2755(MAXA= 36000) NBOND= 2515(MAXB= 36000) NTHETA= 3873(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3403(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2755(MAXA= 36000) NBOND= 2515(MAXB= 36000) NTHETA= 3873(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3403(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2905(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3553(MAXA= 36000) NBOND= 3047(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3100(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3177(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3286(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3934(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3019(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 645(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4159(MAXA= 36000) NBOND= 3451(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 861(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3141(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3573(MAXB= 36000) NTHETA= 4402(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3141(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3573(MAXB= 36000) NTHETA= 4402(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3141(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3573(MAXB= 36000) NTHETA= 4402(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3805(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 4223(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3647(MAXB= 36000) NTHETA= 4439(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4015(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 4293(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4015(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 4293(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4015(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 4293(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4723(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 4529(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 4383(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 3967(MAXB= 36000) NTHETA= 4599(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4441(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 4435(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5089(MAXA= 36000) NBOND= 4071(MAXB= 36000) NTHETA= 4651(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4441(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 4435(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5089(MAXA= 36000) NBOND= 4071(MAXB= 36000) NTHETA= 4651(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5272(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4712(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5272(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4712(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4559(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4559(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 5143(MAXA= 36000) NBOND= 4107(MAXB= 36000) NTHETA= 4669(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4539(MAXB= 36000) NTHETA= 4885(MAXT= 36000) NGRP= 1405(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5878(MAXA= 36000) NBOND= 4597(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1434(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5332(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4732(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5980(MAXA= 36000) NBOND= 4665(MAXB= 36000) NTHETA= 4948(MAXT= 36000) NGRP= 1468(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5386(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4750(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5386(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4750(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5503(MAXA= 36000) NBOND= 4347(MAXB= 36000) NTHETA= 4789(MAXT= 36000) NGRP= 1309(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6151(MAXA= 36000) NBOND= 4779(MAXB= 36000) NTHETA= 5005(MAXT= 36000) NGRP= 1525(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5692(MAXA= 36000) NBOND= 4473(MAXB= 36000) NTHETA= 4852(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6340(MAXA= 36000) NBOND= 4905(MAXB= 36000) NTHETA= 5068(MAXT= 36000) NGRP= 1588(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4555(MAXB= 36000) NTHETA= 4893(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6463(MAXA= 36000) NBOND= 4987(MAXB= 36000) NTHETA= 5109(MAXT= 36000) NGRP= 1629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4555(MAXB= 36000) NTHETA= 4893(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6463(MAXA= 36000) NBOND= 4987(MAXB= 36000) NTHETA= 5109(MAXT= 36000) NGRP= 1629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5845(MAXA= 36000) NBOND= 4575(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6493(MAXA= 36000) NBOND= 5007(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1639(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4641(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6592(MAXA= 36000) NBOND= 5073(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1672(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(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= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(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 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5950 SELRPN: 1960 atoms have been selected out of 5950 SELRPN: 1960 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11970 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15038 exclusions, 5050 interactions(1-4) and 9988 GB exclusions NBONDS: found 565897 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11558.530 grad(E)=14.481 E(BOND)=165.181 E(ANGL)=88.985 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1122.265 E(ELEC)=-13943.736 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11648.589 grad(E)=13.407 E(BOND)=169.090 E(ANGL)=94.881 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1113.627 E(ELEC)=-14034.962 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11811.206 grad(E)=12.756 E(BOND)=267.743 E(ANGL)=238.139 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1080.138 E(ELEC)=-14406.001 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11995.412 grad(E)=11.793 E(BOND)=404.407 E(ANGL)=153.368 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1055.511 E(ELEC)=-14617.472 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12077.403 grad(E)=12.073 E(BOND)=665.918 E(ANGL)=99.757 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1027.748 E(ELEC)=-14879.600 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12335.876 grad(E)=11.733 E(BOND)=710.372 E(ANGL)=102.800 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1024.796 E(ELEC)=-15182.618 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12500.981 grad(E)=13.232 E(BOND)=1042.603 E(ANGL)=127.229 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1037.081 E(ELEC)=-15716.668 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12897.217 grad(E)=15.742 E(BOND)=882.759 E(ANGL)=203.822 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1083.226 E(ELEC)=-16075.798 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12899.637 grad(E)=15.171 E(BOND)=883.422 E(ANGL)=181.165 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1077.730 E(ELEC)=-16050.729 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13349.505 grad(E)=13.391 E(BOND)=821.613 E(ANGL)=165.288 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1114.436 E(ELEC)=-16459.617 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13349.791 grad(E)=13.498 E(BOND)=823.742 E(ANGL)=171.357 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1116.189 E(ELEC)=-16469.855 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13514.496 grad(E)=12.623 E(BOND)=549.616 E(ANGL)=151.022 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1104.372 E(ELEC)=-16328.280 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13529.409 grad(E)=11.751 E(BOND)=593.299 E(ANGL)=122.319 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1106.436 E(ELEC)=-16360.238 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13605.167 grad(E)=11.354 E(BOND)=503.839 E(ANGL)=103.621 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1104.118 E(ELEC)=-16325.520 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13626.865 grad(E)=11.725 E(BOND)=446.614 E(ANGL)=109.581 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1102.634 E(ELEC)=-16294.469 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13699.629 grad(E)=12.107 E(BOND)=373.393 E(ANGL)=208.421 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1086.974 E(ELEC)=-16377.191 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13703.910 grad(E)=11.703 E(BOND)=383.931 E(ANGL)=175.289 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1089.574 E(ELEC)=-16361.478 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 565967 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13821.079 grad(E)=11.582 E(BOND)=339.395 E(ANGL)=173.057 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1083.017 E(ELEC)=-16425.323 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13928.790 grad(E)=12.614 E(BOND)=363.707 E(ANGL)=184.653 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1080.855 E(ELEC)=-16566.779 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14117.718 grad(E)=13.525 E(BOND)=555.573 E(ANGL)=161.023 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1061.238 E(ELEC)=-16904.326 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-14122.215 grad(E)=13.073 E(BOND)=518.530 E(ANGL)=148.354 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1061.893 E(ELEC)=-16859.767 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-14284.513 grad(E)=11.673 E(BOND)=739.177 E(ANGL)=112.340 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1028.089 E(ELEC)=-17172.893 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-14289.381 grad(E)=11.440 E(BOND)=692.674 E(ANGL)=104.437 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1032.134 E(ELEC)=-17127.400 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-14339.650 grad(E)=11.232 E(BOND)=649.471 E(ANGL)=109.261 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1028.075 E(ELEC)=-17135.232 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-14355.952 grad(E)=11.496 E(BOND)=629.103 E(ANGL)=124.663 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1024.440 E(ELEC)=-17142.933 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14427.643 grad(E)=11.616 E(BOND)=480.759 E(ANGL)=117.175 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1030.889 E(ELEC)=-17065.241 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-14428.083 grad(E)=11.722 E(BOND)=470.804 E(ANGL)=119.446 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1031.585 E(ELEC)=-17058.692 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14533.991 grad(E)=11.321 E(BOND)=430.757 E(ANGL)=128.359 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1056.801 E(ELEC)=-17158.682 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-14555.892 grad(E)=11.668 E(BOND)=433.830 E(ANGL)=154.828 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1081.994 E(ELEC)=-17235.318 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-14612.651 grad(E)=13.094 E(BOND)=388.418 E(ANGL)=166.647 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1109.876 E(ELEC)=-17286.366 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-14628.828 grad(E)=11.905 E(BOND)=394.868 E(ANGL)=137.378 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1099.382 E(ELEC)=-17269.232 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-14752.126 grad(E)=11.458 E(BOND)=410.042 E(ANGL)=115.342 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1117.147 E(ELEC)=-17403.431 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 566643 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-14815.816 grad(E)=12.028 E(BOND)=509.854 E(ANGL)=127.506 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1153.947 E(ELEC)=-17615.897 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-14642.875 grad(E)=17.162 E(BOND)=921.351 E(ANGL)=459.925 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1258.534 E(ELEC)=-18291.460 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-14886.989 grad(E)=11.847 E(BOND)=617.478 E(ANGL)=163.813 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1185.813 E(ELEC)=-17862.868 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-14977.839 grad(E)=11.437 E(BOND)=592.318 E(ANGL)=126.416 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1207.587 E(ELEC)=-17912.934 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14992.242 grad(E)=11.828 E(BOND)=590.975 E(ANGL)=127.878 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1221.467 E(ELEC)=-17941.338 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-15037.656 grad(E)=12.102 E(BOND)=656.167 E(ANGL)=139.014 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1286.357 E(ELEC)=-18127.968 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-15063.591 grad(E)=11.320 E(BOND)=612.545 E(ANGL)=114.626 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1261.475 E(ELEC)=-18061.012 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-15104.511 grad(E)=11.170 E(BOND)=568.475 E(ANGL)=115.567 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1268.335 E(ELEC)=-18065.662 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- 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 5950 X-PLOR> vector do (refx=x) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15038 exclusions, 5050 interactions(1-4) and 9988 GB exclusions NBONDS: found 566971 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 =-15104.511 grad(E)=11.170 E(BOND)=568.475 E(ANGL)=115.567 | | E(DIHE)=939.653 E(IMPR)=19.890 E(VDW )=1268.335 E(ELEC)=-18065.662 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15115.551 grad(E)=10.911 E(BOND)=560.447 E(ANGL)=115.039 | | E(DIHE)=939.597 E(IMPR)=19.843 E(VDW )=1266.224 E(ELEC)=-18065.711 | | E(HARM)=0.001 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=42.769 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15203.216 grad(E)=8.650 E(BOND)=498.350 E(ANGL)=111.284 | | E(DIHE)=939.093 E(IMPR)=19.436 E(VDW )=1247.588 E(ELEC)=-18066.154 | | E(HARM)=0.052 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=41.769 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15344.755 grad(E)=5.049 E(BOND)=427.368 E(ANGL)=112.779 | | E(DIHE)=937.261 E(IMPR)=18.175 E(VDW )=1184.515 E(ELEC)=-18067.751 | | E(HARM)=0.968 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=38.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15428.084 grad(E)=3.898 E(BOND)=401.264 E(ANGL)=111.202 | | E(DIHE)=935.942 E(IMPR)=16.546 E(VDW )=1140.477 E(ELEC)=-18072.230 | | E(HARM)=1.471 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=35.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-15508.620 grad(E)=5.718 E(BOND)=419.584 E(ANGL)=121.731 | | E(DIHE)=932.949 E(IMPR)=14.935 E(VDW )=1050.063 E(ELEC)=-18082.445 | | E(HARM)=3.984 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=27.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-15684.866 grad(E)=4.766 E(BOND)=367.003 E(ANGL)=151.613 | | E(DIHE)=928.487 E(IMPR)=21.319 E(VDW )=931.041 E(ELEC)=-18119.898 | | E(HARM)=11.464 E(CDIH)=7.851 E(NCS )=0.000 E(NOE )=16.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15686.166 grad(E)=5.224 E(BOND)=372.042 E(ANGL)=157.007 | | E(DIHE)=928.086 E(IMPR)=22.119 E(VDW )=921.448 E(ELEC)=-18123.372 | | E(HARM)=12.461 E(CDIH)=8.631 E(NCS )=0.000 E(NOE )=15.412 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15793.386 grad(E)=6.074 E(BOND)=375.581 E(ANGL)=203.326 | | E(DIHE)=922.671 E(IMPR)=30.907 E(VDW )=825.857 E(ELEC)=-18199.281 | | E(HARM)=26.771 E(CDIH)=11.008 E(NCS )=0.000 E(NOE )=9.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-15800.973 grad(E)=4.747 E(BOND)=354.107 E(ANGL)=189.190 | | E(DIHE)=923.737 E(IMPR)=28.690 E(VDW )=843.281 E(ELEC)=-18183.855 | | E(HARM)=23.254 E(CDIH)=10.059 E(NCS )=0.000 E(NOE )=10.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15910.849 grad(E)=3.763 E(BOND)=346.742 E(ANGL)=204.433 | | E(DIHE)=920.213 E(IMPR)=35.741 E(VDW )=798.867 E(ELEC)=-18267.934 | | E(HARM)=34.777 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=9.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15916.389 grad(E)=4.471 E(BOND)=362.407 E(ANGL)=212.969 | | E(DIHE)=919.248 E(IMPR)=38.038 E(VDW )=787.737 E(ELEC)=-18291.581 | | E(HARM)=38.649 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=9.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-15988.976 grad(E)=5.090 E(BOND)=425.645 E(ANGL)=214.041 | | E(DIHE)=916.720 E(IMPR)=43.646 E(VDW )=759.348 E(ELEC)=-18415.208 | | E(HARM)=53.355 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=9.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-15992.678 grad(E)=4.262 E(BOND)=401.046 E(ANGL)=211.561 | | E(DIHE)=917.163 E(IMPR)=42.506 E(VDW )=764.039 E(ELEC)=-18392.915 | | E(HARM)=50.388 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=9.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-16065.739 grad(E)=4.079 E(BOND)=429.531 E(ANGL)=203.649 | | E(DIHE)=914.269 E(IMPR)=46.534 E(VDW )=735.757 E(ELEC)=-18469.598 | | E(HARM)=62.304 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=10.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16065.861 grad(E)=3.917 E(BOND)=426.014 E(ANGL)=203.576 | | E(DIHE)=914.380 E(IMPR)=46.357 E(VDW )=736.796 E(ELEC)=-18466.601 | | E(HARM)=61.792 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=10.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-16141.353 grad(E)=3.041 E(BOND)=435.741 E(ANGL)=198.089 | | E(DIHE)=912.054 E(IMPR)=50.036 E(VDW )=718.123 E(ELEC)=-18543.940 | | E(HARM)=76.590 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=10.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16145.515 grad(E)=3.738 E(BOND)=450.768 E(ANGL)=200.432 | | E(DIHE)=911.431 E(IMPR)=51.363 E(VDW )=713.282 E(ELEC)=-18566.800 | | E(HARM)=81.559 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=10.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16222.632 grad(E)=3.426 E(BOND)=415.755 E(ANGL)=199.916 | | E(DIHE)=909.654 E(IMPR)=55.039 E(VDW )=700.107 E(ELEC)=-18618.565 | | E(HARM)=100.725 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=11.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16222.874 grad(E)=3.626 E(BOND)=416.643 E(ANGL)=200.820 | | E(DIHE)=909.564 E(IMPR)=55.309 E(VDW )=699.453 E(ELEC)=-18621.620 | | E(HARM)=101.986 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=11.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16280.691 grad(E)=3.869 E(BOND)=385.520 E(ANGL)=222.430 | | E(DIHE)=906.982 E(IMPR)=58.802 E(VDW )=683.688 E(ELEC)=-18685.369 | | E(HARM)=129.863 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=13.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16282.852 grad(E)=3.218 E(BOND)=382.431 E(ANGL)=216.935 | | E(DIHE)=907.362 E(IMPR)=58.103 E(VDW )=685.796 E(ELEC)=-18675.238 | | E(HARM)=125.029 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=12.986 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16327.933 grad(E)=3.141 E(BOND)=364.152 E(ANGL)=225.197 | | E(DIHE)=905.445 E(IMPR)=61.315 E(VDW )=678.617 E(ELEC)=-18727.115 | | E(HARM)=147.704 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=13.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16327.990 grad(E)=3.034 E(BOND)=363.551 E(ANGL)=224.685 | | E(DIHE)=905.508 E(IMPR)=61.189 E(VDW )=678.813 E(ELEC)=-18725.333 | | E(HARM)=146.870 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=13.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16383.820 grad(E)=2.444 E(BOND)=350.395 E(ANGL)=219.364 | | E(DIHE)=904.345 E(IMPR)=61.273 E(VDW )=675.467 E(ELEC)=-18774.798 | | E(HARM)=164.414 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=13.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-16390.768 grad(E)=3.385 E(BOND)=357.716 E(ANGL)=221.046 | | E(DIHE)=903.782 E(IMPR)=61.597 E(VDW )=674.538 E(ELEC)=-18799.391 | | E(HARM)=173.991 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=13.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16446.840 grad(E)=3.582 E(BOND)=384.013 E(ANGL)=238.092 | | E(DIHE)=901.654 E(IMPR)=62.958 E(VDW )=674.676 E(ELEC)=-18934.063 | | E(HARM)=209.764 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=13.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-16447.670 grad(E)=3.194 E(BOND)=376.646 E(ANGL)=234.783 | | E(DIHE)=901.874 E(IMPR)=62.705 E(VDW )=674.397 E(ELEC)=-18919.579 | | E(HARM)=205.615 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=13.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16490.360 grad(E)=3.137 E(BOND)=402.791 E(ANGL)=241.037 | | E(DIHE)=898.951 E(IMPR)=64.811 E(VDW )=676.685 E(ELEC)=-19029.403 | | E(HARM)=238.904 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=13.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16490.862 grad(E)=2.860 E(BOND)=396.936 E(ANGL)=239.634 | | E(DIHE)=899.229 E(IMPR)=64.555 E(VDW )=676.302 E(ELEC)=-19018.714 | | E(HARM)=235.474 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=13.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16523.335 grad(E)=2.636 E(BOND)=415.725 E(ANGL)=243.118 | | E(DIHE)=897.314 E(IMPR)=66.109 E(VDW )=679.714 E(ELEC)=-19100.601 | | E(HARM)=260.373 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=13.643 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16523.375 grad(E)=2.559 E(BOND)=414.229 E(ANGL)=242.860 | | E(DIHE)=897.378 E(IMPR)=66.048 E(VDW )=679.568 E(ELEC)=-19097.849 | | E(HARM)=259.500 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=13.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16551.340 grad(E)=2.396 E(BOND)=427.069 E(ANGL)=245.139 | | E(DIHE)=896.024 E(IMPR)=67.594 E(VDW )=683.435 E(ELEC)=-19166.835 | | E(HARM)=280.353 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=14.100 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16551.815 grad(E)=2.661 E(BOND)=431.641 E(ANGL)=246.099 | | E(DIHE)=895.827 E(IMPR)=67.848 E(VDW )=684.107 E(ELEC)=-19177.075 | | E(HARM)=283.578 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=14.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16588.040 grad(E)=2.275 E(BOND)=421.706 E(ANGL)=247.443 | | E(DIHE)=894.209 E(IMPR)=68.660 E(VDW )=685.559 E(ELEC)=-19230.584 | | E(HARM)=307.884 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=14.654 | | E(COUP)=0.000 E(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 =-16591.063 grad(E)=2.845 E(BOND)=424.824 E(ANGL)=250.648 | | E(DIHE)=893.606 E(IMPR)=69.090 E(VDW )=686.522 E(ELEC)=-19251.308 | | E(HARM)=317.859 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=14.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16626.728 grad(E)=2.850 E(BOND)=406.956 E(ANGL)=266.590 | | E(DIHE)=891.457 E(IMPR)=70.593 E(VDW )=688.331 E(ELEC)=-19325.694 | | E(HARM)=356.018 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=15.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16627.057 grad(E)=2.628 E(BOND)=406.153 E(ANGL)=264.554 | | E(DIHE)=891.639 E(IMPR)=70.428 E(VDW )=688.049 E(ELEC)=-19319.183 | | E(HARM)=352.504 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=15.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16664.457 grad(E)=2.638 E(BOND)=383.430 E(ANGL)=274.181 | | E(DIHE)=890.204 E(IMPR)=69.864 E(VDW )=692.558 E(ELEC)=-19368.628 | | E(HARM)=376.838 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=15.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16664.704 grad(E)=2.862 E(BOND)=383.733 E(ANGL)=275.467 | | E(DIHE)=890.081 E(IMPR)=69.838 E(VDW )=693.033 E(ELEC)=-19373.000 | | E(HARM)=379.105 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=15.607 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17043.810 grad(E)=2.824 E(BOND)=383.733 E(ANGL)=275.467 | | E(DIHE)=890.081 E(IMPR)=69.838 E(VDW )=693.033 E(ELEC)=-19373.000 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=15.607 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17052.495 grad(E)=2.136 E(BOND)=378.268 E(ANGL)=273.469 | | E(DIHE)=890.039 E(IMPR)=69.773 E(VDW )=693.029 E(ELEC)=-19374.116 | | E(HARM)=0.005 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=15.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17062.787 grad(E)=1.844 E(BOND)=375.394 E(ANGL)=269.142 | | E(DIHE)=889.925 E(IMPR)=69.604 E(VDW )=693.047 E(ELEC)=-19377.239 | | E(HARM)=0.074 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=15.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17076.343 grad(E)=1.467 E(BOND)=375.393 E(ANGL)=263.413 | | E(DIHE)=889.769 E(IMPR)=69.421 E(VDW )=693.785 E(ELEC)=-19385.248 | | E(HARM)=0.146 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=15.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-17087.884 grad(E)=2.365 E(BOND)=387.507 E(ANGL)=254.943 | | E(DIHE)=889.462 E(IMPR)=69.113 E(VDW )=695.488 E(ELEC)=-19402.090 | | E(HARM)=0.511 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=15.123 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-17119.339 grad(E)=1.861 E(BOND)=392.937 E(ANGL)=249.057 | | E(DIHE)=889.194 E(IMPR)=67.996 E(VDW )=698.244 E(ELEC)=-19436.146 | | E(HARM)=1.604 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=14.766 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17121.373 grad(E)=2.354 E(BOND)=399.400 E(ANGL)=249.850 | | E(DIHE)=889.124 E(IMPR)=67.688 E(VDW )=699.280 E(ELEC)=-19447.283 | | E(HARM)=2.137 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=14.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-17148.901 grad(E)=2.859 E(BOND)=405.166 E(ANGL)=249.390 | | E(DIHE)=888.962 E(IMPR)=66.060 E(VDW )=703.080 E(ELEC)=-19484.774 | | E(HARM)=5.067 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=14.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-17149.611 grad(E)=2.454 E(BOND)=401.309 E(ANGL)=248.475 | | E(DIHE)=888.979 E(IMPR)=66.256 E(VDW )=702.486 E(ELEC)=-19479.642 | | E(HARM)=4.567 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=14.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17182.738 grad(E)=2.319 E(BOND)=399.959 E(ANGL)=245.156 | | E(DIHE)=888.775 E(IMPR)=64.636 E(VDW )=708.774 E(ELEC)=-19514.713 | | E(HARM)=8.048 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=14.594 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17183.779 grad(E)=2.757 E(BOND)=404.123 E(ANGL)=245.327 | | E(DIHE)=888.736 E(IMPR)=64.335 E(VDW )=710.246 E(ELEC)=-19522.127 | | E(HARM)=8.961 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=14.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17230.771 grad(E)=2.285 E(BOND)=393.892 E(ANGL)=236.497 | | E(DIHE)=888.444 E(IMPR)=63.193 E(VDW )=722.356 E(ELEC)=-19566.925 | | E(HARM)=15.175 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=15.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17238.502 grad(E)=3.251 E(BOND)=401.320 E(ANGL)=235.240 | | E(DIHE)=888.293 E(IMPR)=62.703 E(VDW )=730.446 E(ELEC)=-19593.910 | | E(HARM)=19.963 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=15.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17283.348 grad(E)=3.268 E(BOND)=391.981 E(ANGL)=218.880 | | E(DIHE)=886.832 E(IMPR)=62.094 E(VDW )=754.800 E(ELEC)=-19653.786 | | E(HARM)=36.505 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=17.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-17284.743 grad(E)=2.748 E(BOND)=387.760 E(ANGL)=219.735 | | E(DIHE)=887.042 E(IMPR)=62.124 E(VDW )=750.907 E(ELEC)=-19644.800 | | E(HARM)=33.647 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=16.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17321.271 grad(E)=2.114 E(BOND)=381.789 E(ANGL)=212.995 | | E(DIHE)=885.637 E(IMPR)=61.769 E(VDW )=768.711 E(ELEC)=-19697.388 | | E(HARM)=45.681 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=17.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17321.624 grad(E)=2.326 E(BOND)=383.732 E(ANGL)=212.939 | | E(DIHE)=885.488 E(IMPR)=61.746 E(VDW )=770.750 E(ELEC)=-19703.125 | | E(HARM)=47.133 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=17.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17347.577 grad(E)=2.312 E(BOND)=396.782 E(ANGL)=212.699 | | E(DIHE)=884.207 E(IMPR)=62.524 E(VDW )=784.549 E(ELEC)=-19766.970 | | E(HARM)=58.121 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=17.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17347.587 grad(E)=2.268 E(BOND)=396.156 E(ANGL)=212.619 | | E(DIHE)=884.231 E(IMPR)=62.507 E(VDW )=784.276 E(ELEC)=-19765.752 | | E(HARM)=57.897 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=17.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17375.680 grad(E)=1.995 E(BOND)=403.176 E(ANGL)=209.518 | | E(DIHE)=882.736 E(IMPR)=63.293 E(VDW )=794.319 E(ELEC)=-19817.764 | | E(HARM)=68.981 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=17.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17376.243 grad(E)=2.289 E(BOND)=407.111 E(ANGL)=209.864 | | E(DIHE)=882.497 E(IMPR)=63.453 E(VDW )=796.053 E(ELEC)=-19826.303 | | E(HARM)=70.937 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=17.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17405.402 grad(E)=2.353 E(BOND)=413.693 E(ANGL)=215.899 | | E(DIHE)=880.621 E(IMPR)=64.397 E(VDW )=807.706 E(ELEC)=-19892.033 | | E(HARM)=85.229 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=16.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.408 grad(E)=2.388 E(BOND)=414.074 E(ANGL)=216.074 | | E(DIHE)=880.593 E(IMPR)=64.415 E(VDW )=807.891 E(ELEC)=-19893.015 | | E(HARM)=85.458 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=16.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17433.274 grad(E)=2.562 E(BOND)=415.770 E(ANGL)=227.937 | | E(DIHE)=879.160 E(IMPR)=65.898 E(VDW )=820.294 E(ELEC)=-19961.099 | | E(HARM)=100.926 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=15.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.329 grad(E)=2.454 E(BOND)=414.797 E(ANGL)=227.233 | | E(DIHE)=879.220 E(IMPR)=65.825 E(VDW )=819.733 E(ELEC)=-19958.187 | | E(HARM)=100.224 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=15.055 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17467.037 grad(E)=2.123 E(BOND)=399.456 E(ANGL)=233.023 | | E(DIHE)=877.768 E(IMPR)=67.127 E(VDW )=830.952 E(ELEC)=-20008.044 | | E(HARM)=115.669 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=14.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-17468.604 grad(E)=2.599 E(BOND)=400.667 E(ANGL)=235.896 | | E(DIHE)=877.388 E(IMPR)=67.533 E(VDW )=834.255 E(ELEC)=-20021.513 | | E(HARM)=120.135 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=13.938 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17503.611 grad(E)=2.705 E(BOND)=396.090 E(ANGL)=247.283 | | E(DIHE)=875.608 E(IMPR)=69.393 E(VDW )=846.795 E(ELEC)=-20095.668 | | E(HARM)=141.435 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=13.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17503.611 grad(E)=2.697 E(BOND)=396.027 E(ANGL)=247.229 | | E(DIHE)=875.613 E(IMPR)=69.387 E(VDW )=846.750 E(ELEC)=-20095.434 | | E(HARM)=141.363 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=13.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17538.743 grad(E)=2.416 E(BOND)=402.748 E(ANGL)=256.564 | | E(DIHE)=874.405 E(IMPR)=70.853 E(VDW )=858.457 E(ELEC)=-20181.546 | | E(HARM)=163.942 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=13.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17538.746 grad(E)=2.440 E(BOND)=403.061 E(ANGL)=256.719 | | E(DIHE)=874.394 E(IMPR)=70.870 E(VDW )=858.589 E(ELEC)=-20182.413 | | E(HARM)=164.184 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=13.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17568.582 grad(E)=2.363 E(BOND)=409.989 E(ANGL)=256.850 | | E(DIHE)=872.852 E(IMPR)=72.313 E(VDW )=868.413 E(ELEC)=-20249.423 | | E(HARM)=184.265 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=13.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17568.611 grad(E)=2.436 E(BOND)=410.899 E(ANGL)=256.999 | | E(DIHE)=872.804 E(IMPR)=72.364 E(VDW )=868.752 E(ELEC)=-20251.573 | | E(HARM)=184.942 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=13.745 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17600.760 grad(E)=2.328 E(BOND)=421.412 E(ANGL)=257.771 | | E(DIHE)=871.175 E(IMPR)=74.037 E(VDW )=879.335 E(ELEC)=-20329.331 | | E(HARM)=207.042 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=15.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17600.964 grad(E)=2.516 E(BOND)=424.135 E(ANGL)=258.310 | | E(DIHE)=871.038 E(IMPR)=74.203 E(VDW )=880.333 E(ELEC)=-20336.084 | | E(HARM)=209.069 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=15.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17628.328 grad(E)=2.451 E(BOND)=432.824 E(ANGL)=261.895 | | E(DIHE)=869.664 E(IMPR)=76.220 E(VDW )=893.352 E(ELEC)=-20416.550 | | E(HARM)=235.285 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=16.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17628.968 grad(E)=2.116 E(BOND)=428.625 E(ANGL)=260.682 | | E(DIHE)=869.837 E(IMPR)=75.911 E(VDW )=891.475 E(ELEC)=-20405.888 | | E(HARM)=231.647 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=16.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17650.600 grad(E)=2.001 E(BOND)=421.286 E(ANGL)=258.482 | | E(DIHE)=868.734 E(IMPR)=77.244 E(VDW )=896.924 E(ELEC)=-20439.849 | | E(HARM)=247.775 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=17.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17650.858 grad(E)=2.218 E(BOND)=422.140 E(ANGL)=258.614 | | E(DIHE)=868.602 E(IMPR)=77.425 E(VDW )=897.674 E(ELEC)=-20444.025 | | E(HARM)=249.829 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=17.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17674.472 grad(E)=1.866 E(BOND)=416.327 E(ANGL)=263.328 | | E(DIHE)=866.994 E(IMPR)=78.830 E(VDW )=900.483 E(ELEC)=-20489.324 | | E(HARM)=268.291 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=17.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10895 -37.04735 -17.21070 velocity [A/ps] : 0.00588 -0.01159 0.00796 ang. mom. [amu A/ps] : 5596.69464 21187.73370-155611.01422 kin. ener. [Kcal/mol] : 0.08252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10895 -37.04735 -17.21070 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)=-16179.647 E(kin)=1763.116 temperature=99.411 | | Etotal =-17942.763 grad(E)=1.927 E(BOND)=416.327 E(ANGL)=263.328 | | E(DIHE)=866.994 E(IMPR)=78.830 E(VDW )=900.483 E(ELEC)=-20489.324 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=17.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14528.964 E(kin)=1536.714 temperature=86.645 | | Etotal =-16065.678 grad(E)=16.440 E(BOND)=964.977 E(ANGL)=648.744 | | E(DIHE)=867.925 E(IMPR)=95.607 E(VDW )=859.510 E(ELEC)=-20110.831 | | E(HARM)=579.198 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=23.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15160.011 E(kin)=1506.784 temperature=84.958 | | Etotal =-16666.795 grad(E)=13.532 E(BOND)=757.485 E(ANGL)=532.892 | | E(DIHE)=867.086 E(IMPR)=87.914 E(VDW )=934.335 E(ELEC)=-20307.312 | | E(HARM)=436.213 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=20.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=519.078 E(kin)=176.929 temperature=9.976 | | Etotal =428.872 grad(E)=2.352 E(BOND)=99.698 E(ANGL)=87.133 | | E(DIHE)=1.222 E(IMPR)=4.464 E(VDW )=39.981 E(ELEC)=131.145 | | E(HARM)=197.965 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=2.646 | | 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 569900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14752.009 E(kin)=1801.288 temperature=101.563 | | Etotal =-16553.297 grad(E)=15.580 E(BOND)=748.302 E(ANGL)=631.418 | | E(DIHE)=862.354 E(IMPR)=92.927 E(VDW )=988.027 E(ELEC)=-20407.101 | | E(HARM)=502.394 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=25.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14583.960 E(kin)=1820.010 temperature=102.619 | | Etotal =-16403.970 grad(E)=14.827 E(BOND)=810.116 E(ANGL)=590.304 | | E(DIHE)=864.113 E(IMPR)=95.628 E(VDW )=923.859 E(ELEC)=-20294.033 | | E(HARM)=578.892 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=22.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.687 E(kin)=132.327 temperature=7.461 | | Etotal =160.629 grad(E)=1.652 E(BOND)=89.447 E(ANGL)=67.840 | | E(DIHE)=2.684 E(IMPR)=1.050 E(VDW )=50.094 E(ELEC)=121.460 | | E(HARM)=39.903 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=2.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14871.986 E(kin)=1663.397 temperature=93.788 | | Etotal =-16535.383 grad(E)=14.179 E(BOND)=783.800 E(ANGL)=561.598 | | E(DIHE)=865.599 E(IMPR)=91.771 E(VDW )=929.097 E(ELEC)=-20300.673 | | E(HARM)=507.553 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=21.587 | | 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 100 steps ----------------------- | E(kin)+E(total)=470.037 E(kin)=221.212 temperature=12.473 | | Etotal =349.479 grad(E)=2.133 E(BOND)=98.299 E(ANGL)=83.194 | | E(DIHE)=2.561 E(IMPR)=5.039 E(VDW )=45.622 E(ELEC)=126.569 | | E(HARM)=159.626 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14741.907 E(kin)=1866.908 temperature=105.263 | | Etotal =-16608.815 grad(E)=13.521 E(BOND)=765.034 E(ANGL)=532.045 | | E(DIHE)=866.010 E(IMPR)=95.117 E(VDW )=893.747 E(ELEC)=-20313.784 | | E(HARM)=526.450 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=21.445 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14752.206 E(kin)=1774.148 temperature=100.033 | | Etotal =-16526.354 grad(E)=14.391 E(BOND)=790.689 E(ANGL)=579.495 | | E(DIHE)=864.789 E(IMPR)=91.181 E(VDW )=940.603 E(ELEC)=-20338.484 | | E(HARM)=519.236 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=22.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.205 E(kin)=107.038 temperature=6.035 | | Etotal =103.148 grad(E)=1.384 E(BOND)=77.184 E(ANGL)=46.554 | | E(DIHE)=1.360 E(IMPR)=1.863 E(VDW )=20.605 E(ELEC)=25.871 | | E(HARM)=8.418 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=2.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14832.059 E(kin)=1700.314 temperature=95.870 | | Etotal =-16532.373 grad(E)=14.250 E(BOND)=786.096 E(ANGL)=567.564 | | E(DIHE)=865.329 E(IMPR)=91.574 E(VDW )=932.932 E(ELEC)=-20313.276 | | E(HARM)=511.447 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=21.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=388.028 E(kin)=197.909 temperature=11.159 | | Etotal =291.527 grad(E)=1.919 E(BOND)=91.859 E(ANGL)=73.538 | | E(DIHE)=2.266 E(IMPR)=4.262 E(VDW )=39.478 E(ELEC)=105.928 | | E(HARM)=130.541 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14848.661 E(kin)=1701.511 temperature=95.937 | | Etotal =-16550.173 grad(E)=14.759 E(BOND)=834.982 E(ANGL)=568.438 | | E(DIHE)=869.254 E(IMPR)=87.021 E(VDW )=926.933 E(ELEC)=-20378.583 | | E(HARM)=514.523 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=22.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14802.498 E(kin)=1789.387 temperature=100.892 | | Etotal =-16591.884 grad(E)=14.350 E(BOND)=772.160 E(ANGL)=564.446 | | E(DIHE)=868.136 E(IMPR)=91.262 E(VDW )=919.269 E(ELEC)=-20358.897 | | E(HARM)=524.919 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=22.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.208 E(kin)=74.639 temperature=4.208 | | Etotal =72.202 grad(E)=0.737 E(BOND)=59.797 E(ANGL)=29.392 | | E(DIHE)=1.991 E(IMPR)=3.013 E(VDW )=23.086 E(ELEC)=34.022 | | E(HARM)=5.565 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=2.218 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14824.669 E(kin)=1722.582 temperature=97.125 | | Etotal =-16547.251 grad(E)=14.275 E(BOND)=782.612 E(ANGL)=566.784 | | E(DIHE)=866.031 E(IMPR)=91.496 E(VDW )=929.517 E(ELEC)=-20324.682 | | E(HARM)=514.815 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=22.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=336.541 E(kin)=179.600 temperature=10.127 | | Etotal =256.337 grad(E)=1.703 E(BOND)=85.199 E(ANGL)=65.373 | | E(DIHE)=2.514 E(IMPR)=3.989 E(VDW )=36.567 E(ELEC)=95.368 | | E(HARM)=113.237 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=2.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10609 -37.04736 -17.20954 velocity [A/ps] : -0.00323 -0.00358 0.01411 ang. mom. [amu A/ps] : -82301.89456-158191.40083 51882.11499 kin. ener. [Kcal/mol] : 0.07907 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10609 -37.04736 -17.20954 velocity [A/ps] : 0.01853 0.00354 -0.00789 ang. mom. [amu A/ps] : -53348.48831-124966.47472-174152.65896 kin. ener. [Kcal/mol] : 0.14860 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10609 -37.04736 -17.20954 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)=-13480.955 E(kin)=3583.741 temperature=202.064 | | Etotal =-17064.695 grad(E)=14.507 E(BOND)=834.982 E(ANGL)=568.438 | | E(DIHE)=869.254 E(IMPR)=87.021 E(VDW )=926.933 E(ELEC)=-20378.583 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=22.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11193.606 E(kin)=3312.482 temperature=186.769 | | Etotal =-14506.088 grad(E)=23.556 E(BOND)=1536.183 E(ANGL)=1046.138 | | E(DIHE)=866.903 E(IMPR)=116.121 E(VDW )=842.470 E(ELEC)=-20040.274 | | E(HARM)=1084.489 E(CDIH)=8.896 E(NCS )=0.000 E(NOE )=32.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12097.698 E(kin)=3172.208 temperature=178.860 | | Etotal =-15269.906 grad(E)=21.182 E(BOND)=1270.942 E(ANGL)=914.141 | | E(DIHE)=868.290 E(IMPR)=101.987 E(VDW )=960.901 E(ELEC)=-20249.046 | | E(HARM)=825.742 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=30.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=746.700 E(kin)=217.823 temperature=12.282 | | Etotal =629.554 grad(E)=1.803 E(BOND)=128.867 E(ANGL)=107.240 | | E(DIHE)=1.499 E(IMPR)=7.270 E(VDW )=66.467 E(ELEC)=130.802 | | E(HARM)=365.622 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=2.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11250.868 E(kin)=3585.048 temperature=202.138 | | Etotal =-14835.916 grad(E)=23.221 E(BOND)=1354.586 E(ANGL)=1029.824 | | E(DIHE)=870.507 E(IMPR)=106.236 E(VDW )=1041.948 E(ELEC)=-20174.180 | | E(HARM)=900.544 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=30.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11183.423 E(kin)=3564.762 temperature=200.994 | | Etotal =-14748.185 grad(E)=22.678 E(BOND)=1385.135 E(ANGL)=1010.696 | | E(DIHE)=868.434 E(IMPR)=109.781 E(VDW )=941.761 E(ELEC)=-20097.695 | | E(HARM)=998.611 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=28.427 | | 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)=30.660 E(kin)=115.444 temperature=6.509 | | Etotal =118.512 grad(E)=0.983 E(BOND)=87.841 E(ANGL)=65.254 | | E(DIHE)=1.601 E(IMPR)=2.180 E(VDW )=67.769 E(ELEC)=75.069 | | E(HARM)=39.669 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11640.560 E(kin)=3368.485 temperature=189.927 | | Etotal =-15009.046 grad(E)=21.930 E(BOND)=1328.039 E(ANGL)=962.418 | | E(DIHE)=868.362 E(IMPR)=105.884 E(VDW )=951.331 E(ELEC)=-20173.371 | | E(HARM)=912.177 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=29.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=698.731 E(kin)=262.511 temperature=14.801 | | Etotal =522.724 grad(E)=1.633 E(BOND)=124.183 E(ANGL)=101.044 | | E(DIHE)=1.553 E(IMPR)=6.633 E(VDW )=67.800 E(ELEC)=130.764 | | E(HARM)=274.039 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11178.086 E(kin)=3581.236 temperature=201.923 | | Etotal =-14759.323 grad(E)=22.490 E(BOND)=1374.542 E(ANGL)=970.165 | | E(DIHE)=873.792 E(IMPR)=102.366 E(VDW )=925.967 E(ELEC)=-20016.563 | | E(HARM)=974.615 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=30.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11222.918 E(kin)=3534.210 temperature=199.271 | | Etotal =-14757.128 grad(E)=22.580 E(BOND)=1374.538 E(ANGL)=986.409 | | E(DIHE)=868.090 E(IMPR)=100.675 E(VDW )=979.120 E(ELEC)=-20014.678 | | E(HARM)=915.084 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=27.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.096 E(kin)=91.482 temperature=5.158 | | Etotal =92.982 grad(E)=0.716 E(BOND)=70.621 E(ANGL)=46.578 | | E(DIHE)=3.618 E(IMPR)=2.967 E(VDW )=34.902 E(ELEC)=49.659 | | E(HARM)=38.668 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=1.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11501.346 E(kin)=3423.727 temperature=193.042 | | Etotal =-14925.073 grad(E)=22.146 E(BOND)=1343.538 E(ANGL)=970.415 | | E(DIHE)=868.271 E(IMPR)=104.148 E(VDW )=960.594 E(ELEC)=-20120.473 | | E(HARM)=913.146 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=28.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=603.829 E(kin)=234.167 temperature=13.203 | | Etotal =446.256 grad(E)=1.430 E(BOND)=111.462 E(ANGL)=87.508 | | E(DIHE)=2.447 E(IMPR)=6.188 E(VDW )=60.351 E(ELEC)=133.483 | | E(HARM)=224.867 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=2.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11347.613 E(kin)=3620.921 temperature=204.160 | | Etotal =-14968.533 grad(E)=21.805 E(BOND)=1325.447 E(ANGL)=911.595 | | E(DIHE)=869.890 E(IMPR)=110.848 E(VDW )=996.479 E(ELEC)=-20101.718 | | E(HARM)=881.721 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=27.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11278.705 E(kin)=3576.270 temperature=201.643 | | Etotal =-14854.975 grad(E)=22.498 E(BOND)=1362.892 E(ANGL)=984.600 | | E(DIHE)=872.911 E(IMPR)=107.520 E(VDW )=938.314 E(ELEC)=-20085.121 | | E(HARM)=927.402 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=29.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.600 E(kin)=67.441 temperature=3.803 | | Etotal =75.481 grad(E)=0.479 E(BOND)=57.579 E(ANGL)=34.397 | | E(DIHE)=1.758 E(IMPR)=2.842 E(VDW )=35.159 E(ELEC)=42.810 | | E(HARM)=33.556 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=2.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11445.686 E(kin)=3461.863 temperature=195.192 | | Etotal =-14907.549 grad(E)=22.234 E(BOND)=1348.377 E(ANGL)=973.961 | | E(DIHE)=869.431 E(IMPR)=104.991 E(VDW )=955.024 E(ELEC)=-20111.635 | | E(HARM)=916.710 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=28.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=532.346 E(kin)=215.930 temperature=12.175 | | Etotal =389.492 grad(E)=1.270 E(BOND)=101.079 E(ANGL)=77.954 | | E(DIHE)=3.049 E(IMPR)=5.733 E(VDW )=55.980 E(ELEC)=118.557 | | E(HARM)=195.560 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=2.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10758 -37.04948 -17.20714 velocity [A/ps] : -0.02599 -0.03680 0.00008 ang. mom. [amu A/ps] : 457.41261 -2661.28993 51757.27362 kin. ener. [Kcal/mol] : 0.72177 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10758 -37.04948 -17.20714 velocity [A/ps] : -0.00335 0.01479 0.01682 ang. mom. [amu A/ps] : -69490.16486-290540.11526 8960.72847 kin. ener. [Kcal/mol] : 0.18232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10758 -37.04948 -17.20714 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)=-10561.482 E(kin)=5288.772 temperature=298.200 | | Etotal =-15850.254 grad(E)=21.422 E(BOND)=1325.447 E(ANGL)=911.595 | | E(DIHE)=869.890 E(IMPR)=110.848 E(VDW )=996.479 E(ELEC)=-20101.718 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=27.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7579.986 E(kin)=5093.254 temperature=287.176 | | Etotal =-12673.240 grad(E)=29.282 E(BOND)=2120.725 E(ANGL)=1437.579 | | E(DIHE)=871.512 E(IMPR)=123.715 E(VDW )=837.683 E(ELEC)=-19560.006 | | E(HARM)=1440.486 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=41.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8795.639 E(kin)=4831.026 temperature=272.390 | | Etotal =-13626.665 grad(E)=27.075 E(BOND)=1822.483 E(ANGL)=1295.479 | | E(DIHE)=871.619 E(IMPR)=116.069 E(VDW )=995.044 E(ELEC)=-19918.376 | | E(HARM)=1143.020 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=38.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=974.242 E(kin)=240.723 temperature=13.573 | | Etotal =832.217 grad(E)=1.590 E(BOND)=151.288 E(ANGL)=127.626 | | E(DIHE)=2.246 E(IMPR)=7.508 E(VDW )=85.562 E(ELEC)=204.813 | | E(HARM)=490.871 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7673.881 E(kin)=5348.222 temperature=301.552 | | Etotal =-13022.103 grad(E)=29.330 E(BOND)=2003.501 E(ANGL)=1458.261 | | E(DIHE)=870.106 E(IMPR)=117.344 E(VDW )=1033.605 E(ELEC)=-19849.470 | | E(HARM)=1310.511 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=28.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7561.995 E(kin)=5344.602 temperature=301.347 | | Etotal =-12906.596 grad(E)=28.765 E(BOND)=1994.510 E(ANGL)=1395.112 | | E(DIHE)=872.222 E(IMPR)=116.102 E(VDW )=938.032 E(ELEC)=-19613.751 | | E(HARM)=1346.304 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=35.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.602 E(kin)=107.838 temperature=6.080 | | Etotal =123.717 grad(E)=0.761 E(BOND)=80.367 E(ANGL)=63.305 | | E(DIHE)=2.222 E(IMPR)=3.100 E(VDW )=67.344 E(ELEC)=122.966 | | E(HARM)=30.536 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=3.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8178.817 E(kin)=5087.814 temperature=286.869 | | Etotal =-13266.631 grad(E)=27.920 E(BOND)=1908.497 E(ANGL)=1345.295 | | E(DIHE)=871.920 E(IMPR)=116.085 E(VDW )=966.538 E(ELEC)=-19766.064 | | E(HARM)=1244.662 E(CDIH)=9.453 E(NCS )=0.000 E(NOE )=36.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=925.273 E(kin)=317.377 temperature=17.895 | | Etotal =695.392 grad(E)=1.506 E(BOND)=148.566 E(ANGL)=112.382 | | E(DIHE)=2.255 E(IMPR)=5.744 E(VDW )=82.101 E(ELEC)=227.450 | | E(HARM)=362.318 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=4.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7643.337 E(kin)=5294.751 temperature=298.537 | | Etotal =-12938.088 grad(E)=28.793 E(BOND)=1993.917 E(ANGL)=1415.490 | | E(DIHE)=883.328 E(IMPR)=118.170 E(VDW )=994.560 E(ELEC)=-19754.423 | | E(HARM)=1360.023 E(CDIH)=19.831 E(NCS )=0.000 E(NOE )=31.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7672.260 E(kin)=5313.384 temperature=299.587 | | Etotal =-12985.644 grad(E)=28.581 E(BOND)=1971.269 E(ANGL)=1380.295 | | E(DIHE)=872.532 E(IMPR)=111.908 E(VDW )=1006.970 E(ELEC)=-19714.410 | | E(HARM)=1344.053 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=30.867 | | 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)=28.732 E(kin)=88.321 temperature=4.980 | | Etotal =91.526 grad(E)=0.688 E(BOND)=66.744 E(ANGL)=49.995 | | E(DIHE)=4.361 E(IMPR)=3.578 E(VDW )=28.378 E(ELEC)=54.524 | | E(HARM)=24.971 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=1.550 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8009.965 E(kin)=5163.004 temperature=291.108 | | Etotal =-13172.968 grad(E)=28.141 E(BOND)=1929.421 E(ANGL)=1356.962 | | E(DIHE)=872.124 E(IMPR)=114.693 E(VDW )=980.015 E(ELEC)=-19748.846 | | E(HARM)=1277.792 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=34.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=792.496 E(kin)=284.710 temperature=16.053 | | Etotal =585.421 grad(E)=1.329 E(BOND)=130.672 E(ANGL)=97.597 | | E(DIHE)=3.132 E(IMPR)=5.490 E(VDW )=71.593 E(ELEC)=189.929 | | E(HARM)=299.866 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=4.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7699.694 E(kin)=5432.365 temperature=306.296 | | Etotal =-13132.059 grad(E)=27.700 E(BOND)=1921.964 E(ANGL)=1308.232 | | E(DIHE)=879.153 E(IMPR)=115.231 E(VDW )=967.350 E(ELEC)=-19706.460 | | E(HARM)=1333.870 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=40.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7671.752 E(kin)=5332.012 temperature=300.638 | | Etotal =-13003.764 grad(E)=28.550 E(BOND)=1977.550 E(ANGL)=1394.731 | | E(DIHE)=881.932 E(IMPR)=118.920 E(VDW )=959.539 E(ELEC)=-19748.820 | | E(HARM)=1358.329 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=42.842 | | 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)=21.730 E(kin)=69.002 temperature=3.891 | | Etotal =69.697 grad(E)=0.470 E(BOND)=54.173 E(ANGL)=46.203 | | E(DIHE)=2.517 E(IMPR)=2.711 E(VDW )=20.403 E(ELEC)=33.849 | | E(HARM)=23.018 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7925.411 E(kin)=5205.256 temperature=293.491 | | Etotal =-13130.667 grad(E)=28.243 E(BOND)=1941.453 E(ANGL)=1366.404 | | E(DIHE)=874.576 E(IMPR)=115.750 E(VDW )=974.896 E(ELEC)=-19748.839 | | E(HARM)=1297.927 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=36.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=701.857 E(kin)=259.501 temperature=14.632 | | Etotal =513.440 grad(E)=1.188 E(BOND)=118.213 E(ANGL)=89.135 | | E(DIHE)=5.194 E(IMPR)=5.272 E(VDW )=63.457 E(ELEC)=165.351 | | E(HARM)=262.275 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=5.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10726 -37.04783 -17.21335 velocity [A/ps] : 0.04685 0.00986 -0.02641 ang. mom. [amu A/ps] : -57764.85439-372935.59513 219991.86658 kin. ener. [Kcal/mol] : 1.06300 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10726 -37.04783 -17.21335 velocity [A/ps] : 0.03268 -0.02386 0.00264 ang. mom. [amu A/ps] : 43617.87608-260091.56958 167868.78524 kin. ener. [Kcal/mol] : 0.58457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10726 -37.04783 -17.21335 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)=-7313.064 E(kin)=7152.864 temperature=403.304 | | Etotal =-14465.928 grad(E)=27.215 E(BOND)=1921.964 E(ANGL)=1308.232 | | E(DIHE)=879.153 E(IMPR)=115.231 E(VDW )=967.350 E(ELEC)=-19706.460 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=40.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3895.379 E(kin)=6898.270 temperature=388.949 | | Etotal =-10793.649 grad(E)=34.184 E(BOND)=2640.850 E(ANGL)=1861.141 | | E(DIHE)=876.288 E(IMPR)=137.502 E(VDW )=770.609 E(ELEC)=-19094.057 | | E(HARM)=1961.004 E(CDIH)=14.338 E(NCS )=0.000 E(NOE )=38.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5375.798 E(kin)=6532.258 temperature=368.312 | | Etotal =-11908.056 grad(E)=32.169 E(BOND)=2390.249 E(ANGL)=1690.399 | | E(DIHE)=875.431 E(IMPR)=123.536 E(VDW )=936.687 E(ELEC)=-19452.233 | | E(HARM)=1470.949 E(CDIH)=11.580 E(NCS )=0.000 E(NOE )=45.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1136.264 E(kin)=271.591 temperature=15.313 | | Etotal =1017.707 grad(E)=1.713 E(BOND)=173.853 E(ANGL)=131.514 | | E(DIHE)=1.997 E(IMPR)=10.245 E(VDW )=108.116 E(ELEC)=225.911 | | E(HARM)=645.246 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=5.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3951.781 E(kin)=7043.032 temperature=397.111 | | Etotal =-10994.813 grad(E)=34.873 E(BOND)=2689.130 E(ANGL)=1935.556 | | E(DIHE)=881.524 E(IMPR)=137.482 E(VDW )=1088.822 E(ELEC)=-19501.450 | | E(HARM)=1722.992 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=43.736 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3898.816 E(kin)=7109.578 temperature=400.863 | | Etotal =-11008.394 grad(E)=34.038 E(BOND)=2616.257 E(ANGL)=1843.726 | | E(DIHE)=873.936 E(IMPR)=134.393 E(VDW )=894.271 E(ELEC)=-19182.169 | | E(HARM)=1758.833 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=40.257 | | 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)=56.277 E(kin)=111.712 temperature=6.299 | | Etotal =124.717 grad(E)=0.820 E(BOND)=67.639 E(ANGL)=82.006 | | E(DIHE)=4.385 E(IMPR)=4.504 E(VDW )=108.352 E(ELEC)=133.915 | | E(HARM)=70.065 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=4.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4637.307 E(kin)=6820.918 temperature=384.587 | | Etotal =-11458.225 grad(E)=33.104 E(BOND)=2503.253 E(ANGL)=1767.062 | | E(DIHE)=874.683 E(IMPR)=128.964 E(VDW )=915.479 E(ELEC)=-19317.201 | | E(HARM)=1614.891 E(CDIH)=11.841 E(NCS )=0.000 E(NOE )=42.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1092.017 E(kin)=355.591 temperature=20.049 | | Etotal =853.223 grad(E)=1.636 E(BOND)=173.695 E(ANGL)=133.745 | | E(DIHE)=3.488 E(IMPR)=9.596 E(VDW )=110.292 E(ELEC)=229.604 | | E(HARM)=480.983 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=5.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4043.375 E(kin)=7035.670 temperature=396.696 | | Etotal =-11079.044 grad(E)=33.859 E(BOND)=2582.376 E(ANGL)=1841.727 | | E(DIHE)=886.098 E(IMPR)=131.370 E(VDW )=895.975 E(ELEC)=-19195.267 | | E(HARM)=1714.386 E(CDIH)=16.356 E(NCS )=0.000 E(NOE )=47.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4045.201 E(kin)=7106.657 temperature=400.698 | | Etotal =-11151.858 grad(E)=33.794 E(BOND)=2595.019 E(ANGL)=1819.315 | | E(DIHE)=881.669 E(IMPR)=130.132 E(VDW )=984.500 E(ELEC)=-19328.660 | | E(HARM)=1704.403 E(CDIH)=12.963 E(NCS )=0.000 E(NOE )=48.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.533 E(kin)=93.338 temperature=5.263 | | Etotal =93.836 grad(E)=0.682 E(BOND)=70.418 E(ANGL)=68.825 | | E(DIHE)=5.733 E(IMPR)=6.038 E(VDW )=83.901 E(ELEC)=99.224 | | E(HARM)=13.277 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=3.079 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4439.938 E(kin)=6916.165 temperature=389.958 | | Etotal =-11356.103 grad(E)=33.334 E(BOND)=2533.841 E(ANGL)=1784.480 | | E(DIHE)=877.012 E(IMPR)=129.354 E(VDW )=938.486 E(ELEC)=-19321.020 | | E(HARM)=1644.728 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=44.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=934.589 E(kin)=324.568 temperature=18.300 | | Etotal =713.526 grad(E)=1.430 E(BOND)=153.745 E(ANGL)=118.789 | | E(DIHE)=5.469 E(IMPR)=8.594 E(VDW )=107.306 E(ELEC)=196.103 | | E(HARM)=395.056 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=5.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4101.109 E(kin)=7348.265 temperature=414.321 | | Etotal =-11449.374 grad(E)=32.586 E(BOND)=2439.615 E(ANGL)=1732.880 | | E(DIHE)=873.414 E(IMPR)=136.675 E(VDW )=963.692 E(ELEC)=-19239.969 | | E(HARM)=1582.341 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=49.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4019.130 E(kin)=7111.401 temperature=400.966 | | Etotal =-11130.531 grad(E)=33.801 E(BOND)=2585.202 E(ANGL)=1838.071 | | E(DIHE)=883.318 E(IMPR)=130.039 E(VDW )=903.010 E(ELEC)=-19249.540 | | E(HARM)=1724.368 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=43.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.074 E(kin)=92.774 temperature=5.231 | | Etotal =105.268 grad(E)=0.637 E(BOND)=75.342 E(ANGL)=56.576 | | E(DIHE)=5.579 E(IMPR)=4.242 E(VDW )=34.132 E(ELEC)=57.573 | | E(HARM)=54.232 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4334.736 E(kin)=6964.974 temperature=392.710 | | Etotal =-11299.710 grad(E)=33.450 E(BOND)=2546.682 E(ANGL)=1797.878 | | E(DIHE)=878.588 E(IMPR)=129.525 E(VDW )=929.617 E(ELEC)=-19303.150 | | E(HARM)=1664.638 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=44.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=829.790 E(kin)=297.165 temperature=16.755 | | Etotal =627.814 grad(E)=1.295 E(BOND)=140.149 E(ANGL)=109.187 | | E(DIHE)=6.137 E(IMPR)=7.744 E(VDW )=95.725 E(ELEC)=175.011 | | E(HARM)=344.930 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=5.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.11028 -37.05092 -17.21091 velocity [A/ps] : 0.01524 -0.00001 0.01737 ang. mom. [amu A/ps] :-337541.74292 -58729.27679 -13005.94263 kin. ener. [Kcal/mol] : 0.18984 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.11028 -37.05092 -17.21091 velocity [A/ps] : -0.06797 -0.01446 0.02531 ang. mom. [amu A/ps] :-150954.12471-139315.97354 77259.13205 kin. ener. [Kcal/mol] : 1.94468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.11028 -37.05092 -17.21091 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)=-4220.210 E(kin)=8811.505 temperature=496.824 | | Etotal =-13031.715 grad(E)=32.163 E(BOND)=2439.615 E(ANGL)=1732.880 | | E(DIHE)=873.414 E(IMPR)=136.675 E(VDW )=963.692 E(ELEC)=-19239.969 | | E(HARM)=0.000 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=49.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-268.176 E(kin)=8622.605 temperature=486.173 | | Etotal =-8890.781 grad(E)=38.400 E(BOND)=3263.968 E(ANGL)=2257.447 | | E(DIHE)=892.689 E(IMPR)=165.371 E(VDW )=676.426 E(ELEC)=-18616.299 | | E(HARM)=2392.337 E(CDIH)=17.254 E(NCS )=0.000 E(NOE )=60.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2037.783 E(kin)=8216.998 temperature=463.303 | | Etotal =-10254.781 grad(E)=36.240 E(BOND)=2934.548 E(ANGL)=2051.640 | | E(DIHE)=883.876 E(IMPR)=136.149 E(VDW )=895.953 E(ELEC)=-19017.834 | | E(HARM)=1801.048 E(CDIH)=14.586 E(NCS )=0.000 E(NOE )=45.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1331.300 E(kin)=286.366 temperature=16.146 | | Etotal =1223.473 grad(E)=1.558 E(BOND)=200.323 E(ANGL)=141.907 | | E(DIHE)=4.682 E(IMPR)=10.571 E(VDW )=130.184 E(ELEC)=252.849 | | E(HARM)=829.594 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=6.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-293.502 E(kin)=8882.954 temperature=500.852 | | Etotal =-9176.456 grad(E)=38.661 E(BOND)=3305.816 E(ANGL)=2355.751 | | E(DIHE)=877.433 E(IMPR)=146.913 E(VDW )=1002.323 E(ELEC)=-18964.813 | | E(HARM)=2037.721 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=50.447 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-250.065 E(kin)=8880.181 temperature=500.696 | | Etotal =-9130.246 grad(E)=38.176 E(BOND)=3209.099 E(ANGL)=2257.095 | | E(DIHE)=881.197 E(IMPR)=144.143 E(VDW )=812.567 E(ELEC)=-18613.661 | | E(HARM)=2111.615 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=54.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.167 E(kin)=102.967 temperature=5.806 | | Etotal =110.084 grad(E)=0.539 E(BOND)=104.362 E(ANGL)=64.686 | | E(DIHE)=3.468 E(IMPR)=10.352 E(VDW )=111.816 E(ELEC)=116.139 | | E(HARM)=86.119 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1143.924 E(kin)=8548.589 temperature=482.000 | | Etotal =-9692.513 grad(E)=37.208 E(BOND)=3071.823 E(ANGL)=2154.367 | | E(DIHE)=882.537 E(IMPR)=140.146 E(VDW )=854.260 E(ELEC)=-18815.748 | | E(HARM)=1956.331 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=49.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1298.549 E(kin)=395.293 temperature=22.288 | | Etotal =1034.721 grad(E)=1.515 E(BOND)=210.606 E(ANGL)=150.711 | | E(DIHE)=4.332 E(IMPR)=11.200 E(VDW )=128.311 E(ELEC)=282.045 | | E(HARM)=609.865 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=7.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-343.029 E(kin)=8907.311 temperature=502.226 | | Etotal =-9250.340 grad(E)=37.693 E(BOND)=3099.210 E(ANGL)=2291.964 | | E(DIHE)=890.309 E(IMPR)=147.902 E(VDW )=918.412 E(ELEC)=-18716.135 | | E(HARM)=2068.728 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=36.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-399.225 E(kin)=8874.215 temperature=500.359 | | Etotal =-9273.440 grad(E)=37.985 E(BOND)=3181.894 E(ANGL)=2244.498 | | E(DIHE)=873.710 E(IMPR)=145.622 E(VDW )=976.459 E(ELEC)=-18849.776 | | E(HARM)=2090.227 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=47.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.213 E(kin)=96.633 temperature=5.449 | | Etotal =96.124 grad(E)=0.417 E(BOND)=80.773 E(ANGL)=51.094 | | E(DIHE)=8.445 E(IMPR)=3.246 E(VDW )=64.968 E(ELEC)=89.788 | | E(HARM)=31.080 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=5.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-895.691 E(kin)=8657.131 temperature=488.120 | | Etotal =-9552.822 grad(E)=37.467 E(BOND)=3108.514 E(ANGL)=2184.411 | | E(DIHE)=879.595 E(IMPR)=141.971 E(VDW )=894.993 E(ELEC)=-18827.090 | | E(HARM)=2000.963 E(CDIH)=14.720 E(NCS )=0.000 E(NOE )=49.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1117.186 E(kin)=361.727 temperature=20.395 | | Etotal =869.409 grad(E)=1.313 E(BOND)=185.572 E(ANGL)=133.484 | | E(DIHE)=7.321 E(IMPR)=9.685 E(VDW )=125.304 E(ELEC)=236.596 | | E(HARM)=502.257 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=7.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-518.925 E(kin)=8924.958 temperature=503.220 | | Etotal =-9443.882 grad(E)=37.363 E(BOND)=3094.150 E(ANGL)=2256.011 | | E(DIHE)=898.091 E(IMPR)=135.928 E(VDW )=877.146 E(ELEC)=-18722.522 | | E(HARM)=1957.489 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=48.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-440.016 E(kin)=8896.933 temperature=501.640 | | Etotal =-9336.949 grad(E)=37.920 E(BOND)=3168.580 E(ANGL)=2233.611 | | E(DIHE)=889.686 E(IMPR)=139.735 E(VDW )=879.550 E(ELEC)=-18719.522 | | E(HARM)=2011.957 E(CDIH)=15.112 E(NCS )=0.000 E(NOE )=44.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.529 E(kin)=50.348 temperature=2.839 | | Etotal =66.017 grad(E)=0.323 E(BOND)=90.467 E(ANGL)=44.999 | | E(DIHE)=3.252 E(IMPR)=4.150 E(VDW )=35.518 E(ELEC)=72.865 | | E(HARM)=27.975 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-781.772 E(kin)=8717.082 temperature=491.500 | | Etotal =-9498.854 grad(E)=37.580 E(BOND)=3123.530 E(ANGL)=2196.711 | | E(DIHE)=882.117 E(IMPR)=141.412 E(VDW )=891.132 E(ELEC)=-18800.198 | | E(HARM)=2003.712 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=47.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=987.775 E(kin)=330.985 temperature=18.662 | | Etotal =759.428 grad(E)=1.165 E(BOND)=168.968 E(ANGL)=119.681 | | E(DIHE)=7.870 E(IMPR)=8.695 E(VDW )=110.163 E(ELEC)=213.260 | | E(HARM)=435.219 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=6.831 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.06320 0.02825 -0.04401 ang. mom. [amu A/ps] :-308250.61751-154904.93587-159097.23636 kin. ener. [Kcal/mol] : 2.39227 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.03467 0.01349 -0.01872 ang. mom. [amu A/ps] :-527917.71880-214441.23525-462038.07240 kin. ener. [Kcal/mol] : 0.61662 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 15038 exclusions, 5050 interactions(1-4) and 9988 GB exclusions NBONDS: found 571214 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)=-724.473 E(kin)=8880.717 temperature=500.726 | | Etotal =-9605.190 grad(E)=36.999 E(BOND)=3094.150 E(ANGL)=2256.011 | | E(DIHE)=2694.273 E(IMPR)=135.928 E(VDW )=877.146 E(ELEC)=-18722.522 | | E(HARM)=0.000 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=48.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-712.769 E(kin)=8897.714 temperature=501.684 | | Etotal =-9610.484 grad(E)=37.225 E(BOND)=2987.421 E(ANGL)=2491.906 | | E(DIHE)=2209.621 E(IMPR)=156.236 E(VDW )=751.624 E(ELEC)=-18284.071 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=62.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-660.259 E(kin)=8867.192 temperature=499.963 | | Etotal =-9527.451 grad(E)=36.951 E(BOND)=3023.591 E(ANGL)=2382.627 | | E(DIHE)=2422.834 E(IMPR)=158.081 E(VDW )=939.562 E(ELEC)=-18528.962 | | E(HARM)=0.000 E(CDIH)=19.375 E(NCS )=0.000 E(NOE )=55.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.941 E(kin)=119.554 temperature=6.741 | | Etotal =145.186 grad(E)=0.666 E(BOND)=78.365 E(ANGL)=92.391 | | E(DIHE)=130.041 E(IMPR)=10.799 E(VDW )=103.543 E(ELEC)=169.851 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=4.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-997.777 E(kin)=8749.091 temperature=493.305 | | Etotal =-9746.868 grad(E)=37.608 E(BOND)=2969.119 E(ANGL)=2514.329 | | E(DIHE)=2045.884 E(IMPR)=184.876 E(VDW )=571.305 E(ELEC)=-18113.772 | | E(HARM)=0.000 E(CDIH)=16.795 E(NCS )=0.000 E(NOE )=64.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-922.049 E(kin)=8903.029 temperature=501.984 | | Etotal =-9825.078 grad(E)=36.691 E(BOND)=2960.448 E(ANGL)=2426.514 | | E(DIHE)=2108.758 E(IMPR)=179.042 E(VDW )=613.221 E(ELEC)=-18193.575 | | E(HARM)=0.000 E(CDIH)=20.387 E(NCS )=0.000 E(NOE )=60.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.020 E(kin)=99.459 temperature=5.608 | | Etotal =111.392 grad(E)=0.693 E(BOND)=83.683 E(ANGL)=68.571 | | E(DIHE)=34.251 E(IMPR)=9.703 E(VDW )=53.793 E(ELEC)=70.774 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=6.128 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-791.154 E(kin)=8885.111 temperature=500.974 | | Etotal =-9676.265 grad(E)=36.821 E(BOND)=2992.019 E(ANGL)=2404.570 | | E(DIHE)=2265.796 E(IMPR)=168.561 E(VDW )=776.392 E(ELEC)=-18361.269 | | E(HARM)=0.000 E(CDIH)=19.881 E(NCS )=0.000 E(NOE )=57.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.398 E(kin)=111.417 temperature=6.282 | | Etotal =197.203 grad(E)=0.692 E(BOND)=86.998 E(ANGL)=84.265 | | E(DIHE)=183.583 E(IMPR)=14.671 E(VDW )=182.844 E(ELEC)=212.250 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=5.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1392.285 E(kin)=8942.983 temperature=504.237 | | Etotal =-10335.268 grad(E)=36.465 E(BOND)=2759.473 E(ANGL)=2610.674 | | E(DIHE)=1979.243 E(IMPR)=207.482 E(VDW )=632.875 E(ELEC)=-18631.180 | | E(HARM)=0.000 E(CDIH)=23.711 E(NCS )=0.000 E(NOE )=82.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1168.310 E(kin)=8919.153 temperature=502.893 | | Etotal =-10087.463 grad(E)=36.447 E(BOND)=2929.291 E(ANGL)=2466.211 | | E(DIHE)=2009.298 E(IMPR)=201.773 E(VDW )=628.068 E(ELEC)=-18415.152 | | E(HARM)=0.000 E(CDIH)=19.925 E(NCS )=0.000 E(NOE )=73.123 | | 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)=126.086 E(kin)=80.047 temperature=4.513 | | Etotal =158.876 grad(E)=0.487 E(BOND)=71.887 E(ANGL)=73.863 | | E(DIHE)=26.043 E(IMPR)=5.825 E(VDW )=46.062 E(ELEC)=178.170 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=5.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-916.873 E(kin)=8896.458 temperature=501.614 | | Etotal =-9813.331 grad(E)=36.696 E(BOND)=2971.110 E(ANGL)=2425.117 | | E(DIHE)=2180.297 E(IMPR)=179.632 E(VDW )=726.951 E(ELEC)=-18379.230 | | E(HARM)=0.000 E(CDIH)=19.896 E(NCS )=0.000 E(NOE )=62.897 | | 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 150 steps ----------------------- | E(kin)+E(total)=230.687 E(kin)=103.292 temperature=5.824 | | Etotal =268.168 grad(E)=0.655 E(BOND)=87.423 E(ANGL)=86.004 | | E(DIHE)=193.171 E(IMPR)=19.998 E(VDW )=166.986 E(ELEC)=203.126 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=9.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1678.707 E(kin)=8891.243 temperature=501.320 | | Etotal =-10569.949 grad(E)=36.331 E(BOND)=2832.522 E(ANGL)=2492.447 | | E(DIHE)=1943.493 E(IMPR)=210.440 E(VDW )=756.723 E(ELEC)=-18904.969 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=84.213 | | 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)=-1652.742 E(kin)=8903.395 temperature=502.005 | | Etotal =-10556.137 grad(E)=35.902 E(BOND)=2857.432 E(ANGL)=2492.627 | | E(DIHE)=1941.397 E(IMPR)=217.412 E(VDW )=673.398 E(ELEC)=-18829.398 | | E(HARM)=0.000 E(CDIH)=19.766 E(NCS )=0.000 E(NOE )=71.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.428 E(kin)=81.662 temperature=4.604 | | Etotal =89.644 grad(E)=0.438 E(BOND)=64.083 E(ANGL)=55.157 | | E(DIHE)=11.541 E(IMPR)=6.244 E(VDW )=45.319 E(ELEC)=57.694 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=8.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1100.840 E(kin)=8898.192 temperature=501.711 | | Etotal =-9999.033 grad(E)=36.498 E(BOND)=2942.690 E(ANGL)=2441.995 | | E(DIHE)=2120.572 E(IMPR)=189.077 E(VDW )=713.562 E(ELEC)=-18491.772 | | E(HARM)=0.000 E(CDIH)=19.863 E(NCS )=0.000 E(NOE )=64.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=379.105 E(kin)=98.377 temperature=5.547 | | Etotal =399.249 grad(E)=0.699 E(BOND)=95.822 E(ANGL)=84.632 | | E(DIHE)=196.776 E(IMPR)=24.027 E(VDW )=148.204 E(ELEC)=264.148 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=9.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1969.673 E(kin)=8865.641 temperature=499.876 | | Etotal =-10835.313 grad(E)=35.416 E(BOND)=2774.173 E(ANGL)=2449.501 | | E(DIHE)=1952.075 E(IMPR)=222.126 E(VDW )=730.440 E(ELEC)=-19086.913 | | E(HARM)=0.000 E(CDIH)=31.501 E(NCS )=0.000 E(NOE )=91.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.068 E(kin)=8899.855 temperature=501.805 | | Etotal =-10748.923 grad(E)=35.720 E(BOND)=2846.373 E(ANGL)=2483.209 | | E(DIHE)=1957.063 E(IMPR)=220.877 E(VDW )=750.707 E(ELEC)=-19119.540 | | E(HARM)=0.000 E(CDIH)=23.366 E(NCS )=0.000 E(NOE )=89.022 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.038 E(kin)=62.393 temperature=3.518 | | Etotal =96.308 grad(E)=0.340 E(BOND)=63.674 E(ANGL)=48.784 | | E(DIHE)=5.215 E(IMPR)=3.629 E(VDW )=40.040 E(ELEC)=86.292 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1250.486 E(kin)=8898.525 temperature=501.730 | | Etotal =-10149.011 grad(E)=36.342 E(BOND)=2923.427 E(ANGL)=2450.237 | | E(DIHE)=2087.870 E(IMPR)=195.437 E(VDW )=720.991 E(ELEC)=-18617.325 | | E(HARM)=0.000 E(CDIH)=20.564 E(NCS )=0.000 E(NOE )=69.788 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=453.833 E(kin)=92.312 temperature=5.205 | | Etotal =468.347 grad(E)=0.714 E(BOND)=98.187 E(ANGL)=80.485 | | E(DIHE)=187.775 E(IMPR)=25.026 E(VDW )=134.584 E(ELEC)=346.935 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=13.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2071.184 E(kin)=8889.220 temperature=501.205 | | Etotal =-10960.404 grad(E)=35.365 E(BOND)=2804.420 E(ANGL)=2452.228 | | E(DIHE)=1978.974 E(IMPR)=216.439 E(VDW )=786.870 E(ELEC)=-19312.278 | | E(HARM)=0.000 E(CDIH)=20.384 E(NCS )=0.000 E(NOE )=92.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1978.887 E(kin)=8882.037 temperature=500.800 | | Etotal =-10860.924 grad(E)=35.648 E(BOND)=2835.991 E(ANGL)=2430.354 | | E(DIHE)=1948.406 E(IMPR)=213.484 E(VDW )=800.367 E(ELEC)=-19205.536 | | E(HARM)=0.000 E(CDIH)=26.429 E(NCS )=0.000 E(NOE )=89.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.888 E(kin)=56.815 temperature=3.203 | | Etotal =82.685 grad(E)=0.328 E(BOND)=56.120 E(ANGL)=33.613 | | E(DIHE)=13.970 E(IMPR)=7.025 E(VDW )=39.044 E(ELEC)=96.293 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1371.886 E(kin)=8895.777 temperature=501.575 | | Etotal =-10267.663 grad(E)=36.226 E(BOND)=2908.854 E(ANGL)=2446.923 | | E(DIHE)=2064.626 E(IMPR)=198.445 E(VDW )=734.221 E(ELEC)=-18715.360 | | E(HARM)=0.000 E(CDIH)=21.541 E(NCS )=0.000 E(NOE )=73.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=495.775 E(kin)=87.618 temperature=4.940 | | Etotal =504.303 grad(E)=0.714 E(BOND)=98.085 E(ANGL)=75.109 | | E(DIHE)=179.212 E(IMPR)=23.987 E(VDW )=127.370 E(ELEC)=387.173 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=14.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2187.289 E(kin)=8962.622 temperature=505.344 | | Etotal =-11149.911 grad(E)=35.224 E(BOND)=2745.553 E(ANGL)=2424.071 | | E(DIHE)=1952.934 E(IMPR)=213.112 E(VDW )=753.636 E(ELEC)=-19339.486 | | E(HARM)=0.000 E(CDIH)=21.558 E(NCS )=0.000 E(NOE )=78.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2089.870 E(kin)=8883.866 temperature=500.904 | | Etotal =-10973.736 grad(E)=35.562 E(BOND)=2823.626 E(ANGL)=2442.532 | | E(DIHE)=1980.071 E(IMPR)=206.894 E(VDW )=736.614 E(ELEC)=-19267.207 | | E(HARM)=0.000 E(CDIH)=23.301 E(NCS )=0.000 E(NOE )=80.433 | | 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)=30.224 E(kin)=52.444 temperature=2.957 | | Etotal =70.330 grad(E)=0.292 E(BOND)=55.353 E(ANGL)=30.048 | | E(DIHE)=16.100 E(IMPR)=4.217 E(VDW )=27.687 E(ELEC)=51.148 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=11.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1474.455 E(kin)=8894.075 temperature=501.479 | | Etotal =-10368.530 grad(E)=36.131 E(BOND)=2896.679 E(ANGL)=2446.296 | | E(DIHE)=2052.547 E(IMPR)=199.652 E(VDW )=734.563 E(ELEC)=-18794.196 | | E(HARM)=0.000 E(CDIH)=21.793 E(NCS )=0.000 E(NOE )=74.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=523.386 E(kin)=83.610 temperature=4.714 | | Etotal =528.907 grad(E)=0.710 E(BOND)=97.844 E(ANGL)=70.476 | | E(DIHE)=168.645 E(IMPR)=22.460 E(VDW )=118.388 E(ELEC)=407.617 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=14.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2307.345 E(kin)=8747.877 temperature=493.236 | | Etotal =-11055.221 grad(E)=35.897 E(BOND)=2962.851 E(ANGL)=2430.049 | | E(DIHE)=1931.649 E(IMPR)=211.660 E(VDW )=842.211 E(ELEC)=-19536.334 | | E(HARM)=0.000 E(CDIH)=18.926 E(NCS )=0.000 E(NOE )=83.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.277 E(kin)=8879.148 temperature=500.638 | | Etotal =-11122.425 grad(E)=35.494 E(BOND)=2813.771 E(ANGL)=2444.581 | | E(DIHE)=1934.024 E(IMPR)=200.599 E(VDW )=744.722 E(ELEC)=-19363.368 | | E(HARM)=0.000 E(CDIH)=24.062 E(NCS )=0.000 E(NOE )=79.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.818 E(kin)=53.569 temperature=3.020 | | Etotal =75.721 grad(E)=0.285 E(BOND)=59.748 E(ANGL)=28.161 | | E(DIHE)=7.821 E(IMPR)=12.210 E(VDW )=68.745 E(ELEC)=67.539 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=7.285 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1570.558 E(kin)=8892.209 temperature=501.374 | | Etotal =-10462.767 grad(E)=36.052 E(BOND)=2886.315 E(ANGL)=2446.082 | | E(DIHE)=2037.731 E(IMPR)=199.770 E(VDW )=735.832 E(ELEC)=-18865.342 | | E(HARM)=0.000 E(CDIH)=22.076 E(NCS )=0.000 E(NOE )=74.768 | | 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 400 steps ----------------------- | E(kin)+E(total)=552.012 E(kin)=80.621 temperature=4.546 | | Etotal =554.667 grad(E)=0.704 E(BOND)=97.851 E(ANGL)=66.674 | | E(DIHE)=162.574 E(IMPR)=21.451 E(VDW )=113.428 E(ELEC)=425.894 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=14.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2510.210 E(kin)=8949.760 temperature=504.619 | | Etotal =-11459.970 grad(E)=34.818 E(BOND)=2822.001 E(ANGL)=2337.161 | | E(DIHE)=1900.932 E(IMPR)=202.998 E(VDW )=855.833 E(ELEC)=-19696.148 | | E(HARM)=0.000 E(CDIH)=38.183 E(NCS )=0.000 E(NOE )=79.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2403.597 E(kin)=8895.342 temperature=501.551 | | Etotal =-11298.939 grad(E)=35.350 E(BOND)=2794.518 E(ANGL)=2444.721 | | E(DIHE)=1899.117 E(IMPR)=201.707 E(VDW )=789.480 E(ELEC)=-19531.939 | | E(HARM)=0.000 E(CDIH)=26.361 E(NCS )=0.000 E(NOE )=77.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.834 E(kin)=63.244 temperature=3.566 | | Etotal =95.801 grad(E)=0.447 E(BOND)=58.430 E(ANGL)=42.069 | | E(DIHE)=18.231 E(IMPR)=6.369 E(VDW )=59.883 E(ELEC)=83.025 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=5.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1663.118 E(kin)=8892.557 temperature=501.394 | | Etotal =-10555.675 grad(E)=35.974 E(BOND)=2876.115 E(ANGL)=2445.931 | | E(DIHE)=2022.330 E(IMPR)=199.985 E(VDW )=741.793 E(ELEC)=-18939.408 | | E(HARM)=0.000 E(CDIH)=22.552 E(NCS )=0.000 E(NOE )=75.026 | | 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 450 steps ----------------------- | E(kin)+E(total)=583.071 E(kin)=78.886 temperature=4.448 | | Etotal =586.128 grad(E)=0.715 E(BOND)=98.603 E(ANGL)=64.407 | | E(DIHE)=159.462 E(IMPR)=20.344 E(VDW )=110.086 E(ELEC)=453.745 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=13.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2466.962 E(kin)=8869.743 temperature=500.107 | | Etotal =-11336.705 grad(E)=34.877 E(BOND)=2875.779 E(ANGL)=2395.809 | | E(DIHE)=1875.524 E(IMPR)=218.453 E(VDW )=646.074 E(ELEC)=-19440.518 | | E(HARM)=0.000 E(CDIH)=19.899 E(NCS )=0.000 E(NOE )=72.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2523.805 E(kin)=8860.409 temperature=499.581 | | Etotal =-11384.214 grad(E)=35.224 E(BOND)=2783.644 E(ANGL)=2416.927 | | E(DIHE)=1887.238 E(IMPR)=204.021 E(VDW )=691.808 E(ELEC)=-19462.575 | | E(HARM)=0.000 E(CDIH)=23.030 E(NCS )=0.000 E(NOE )=71.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.984 E(kin)=52.112 temperature=2.938 | | Etotal =62.372 grad(E)=0.389 E(BOND)=59.230 E(ANGL)=47.705 | | E(DIHE)=13.916 E(IMPR)=7.722 E(VDW )=74.561 E(ELEC)=100.012 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=9.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1749.186 E(kin)=8889.343 temperature=501.212 | | Etotal =-10638.529 grad(E)=35.899 E(BOND)=2866.868 E(ANGL)=2443.030 | | E(DIHE)=2008.821 E(IMPR)=200.389 E(VDW )=736.795 E(ELEC)=-18991.725 | | E(HARM)=0.000 E(CDIH)=22.600 E(NCS )=0.000 E(NOE )=74.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=610.483 E(kin)=77.235 temperature=4.355 | | Etotal =609.396 grad(E)=0.725 E(BOND)=99.351 E(ANGL)=63.536 | | E(DIHE)=156.675 E(IMPR)=19.492 E(VDW )=108.111 E(ELEC)=459.271 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=13.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2469.520 E(kin)=8891.814 temperature=501.352 | | Etotal =-11361.333 grad(E)=34.716 E(BOND)=2792.901 E(ANGL)=2445.743 | | E(DIHE)=1910.589 E(IMPR)=208.083 E(VDW )=671.828 E(ELEC)=-19471.740 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=69.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2528.825 E(kin)=8869.682 temperature=500.104 | | Etotal =-11398.507 grad(E)=35.068 E(BOND)=2763.896 E(ANGL)=2470.399 | | E(DIHE)=1894.814 E(IMPR)=212.875 E(VDW )=658.964 E(ELEC)=-19483.246 | | E(HARM)=0.000 E(CDIH)=20.413 E(NCS )=0.000 E(NOE )=63.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.418 E(kin)=63.491 temperature=3.580 | | Etotal =76.583 grad(E)=0.424 E(BOND)=54.619 E(ANGL)=41.911 | | E(DIHE)=13.075 E(IMPR)=8.341 E(VDW )=10.866 E(ELEC)=55.046 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=3.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1820.063 E(kin)=8887.555 temperature=501.112 | | Etotal =-10707.618 grad(E)=35.823 E(BOND)=2857.507 E(ANGL)=2445.518 | | E(DIHE)=1998.456 E(IMPR)=201.524 E(VDW )=729.719 E(ELEC)=-19036.409 | | E(HARM)=0.000 E(CDIH)=22.401 E(NCS )=0.000 E(NOE )=73.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=623.890 E(kin)=76.298 temperature=4.302 | | Etotal =621.184 grad(E)=0.742 E(BOND)=100.602 E(ANGL)=62.381 | | E(DIHE)=152.988 E(IMPR)=19.094 E(VDW )=105.531 E(ELEC)=460.430 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=12.965 | | 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 657505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2642.215 E(kin)=8850.079 temperature=498.999 | | Etotal =-11492.294 grad(E)=35.092 E(BOND)=2782.388 E(ANGL)=2423.139 | | E(DIHE)=1855.879 E(IMPR)=214.541 E(VDW )=678.480 E(ELEC)=-19557.518 | | E(HARM)=0.000 E(CDIH)=26.503 E(NCS )=0.000 E(NOE )=84.294 | | 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)=-2591.457 E(kin)=8888.874 temperature=501.186 | | Etotal =-11480.331 grad(E)=35.005 E(BOND)=2751.216 E(ANGL)=2428.945 | | E(DIHE)=1888.634 E(IMPR)=208.909 E(VDW )=663.074 E(ELEC)=-19518.949 | | E(HARM)=0.000 E(CDIH)=19.427 E(NCS )=0.000 E(NOE )=78.413 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.488 E(kin)=51.146 temperature=2.884 | | Etotal =76.979 grad(E)=0.293 E(BOND)=51.929 E(ANGL)=45.976 | | E(DIHE)=20.718 E(IMPR)=2.676 E(VDW )=20.990 E(ELEC)=56.644 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=10.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1884.346 E(kin)=8887.665 temperature=501.118 | | Etotal =-10772.011 grad(E)=35.755 E(BOND)=2848.650 E(ANGL)=2444.137 | | E(DIHE)=1989.304 E(IMPR)=202.140 E(VDW )=724.166 E(ELEC)=-19076.621 | | E(HARM)=0.000 E(CDIH)=22.153 E(NCS )=0.000 E(NOE )=74.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=634.592 E(kin)=74.528 temperature=4.202 | | Etotal =632.312 grad(E)=0.751 E(BOND)=101.809 E(ANGL)=61.353 | | E(DIHE)=149.706 E(IMPR)=18.411 E(VDW )=102.882 E(ELEC)=460.851 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=12.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2664.859 E(kin)=8884.227 temperature=500.924 | | Etotal =-11549.086 grad(E)=35.076 E(BOND)=2760.048 E(ANGL)=2345.357 | | E(DIHE)=1925.379 E(IMPR)=203.447 E(VDW )=668.854 E(ELEC)=-19554.319 | | E(HARM)=0.000 E(CDIH)=27.522 E(NCS )=0.000 E(NOE )=74.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2673.027 E(kin)=8871.401 temperature=500.201 | | Etotal =-11544.427 grad(E)=34.984 E(BOND)=2748.690 E(ANGL)=2433.509 | | E(DIHE)=1884.349 E(IMPR)=207.031 E(VDW )=720.900 E(ELEC)=-19636.377 | | E(HARM)=0.000 E(CDIH)=21.454 E(NCS )=0.000 E(NOE )=76.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.840 E(kin)=50.085 temperature=2.824 | | Etotal =55.050 grad(E)=0.330 E(BOND)=46.565 E(ANGL)=45.279 | | E(DIHE)=25.330 E(IMPR)=5.393 E(VDW )=28.242 E(ELEC)=54.068 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1945.013 E(kin)=8886.414 temperature=501.047 | | Etotal =-10831.427 grad(E)=35.696 E(BOND)=2840.960 E(ANGL)=2443.320 | | E(DIHE)=1981.231 E(IMPR)=202.516 E(VDW )=723.914 E(ELEC)=-19119.679 | | E(HARM)=0.000 E(CDIH)=22.100 E(NCS )=0.000 E(NOE )=74.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=644.947 E(kin)=73.068 temperature=4.120 | | Etotal =641.607 grad(E)=0.755 E(BOND)=102.196 E(ANGL)=60.336 | | E(DIHE)=146.695 E(IMPR)=17.800 E(VDW )=99.159 E(ELEC)=467.461 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=12.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2561.752 E(kin)=8783.142 temperature=495.224 | | Etotal =-11344.894 grad(E)=35.592 E(BOND)=2740.333 E(ANGL)=2489.806 | | E(DIHE)=1882.616 E(IMPR)=206.488 E(VDW )=525.650 E(ELEC)=-19300.862 | | E(HARM)=0.000 E(CDIH)=13.087 E(NCS )=0.000 E(NOE )=97.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2611.604 E(kin)=8854.958 temperature=499.274 | | Etotal =-11466.561 grad(E)=35.038 E(BOND)=2749.645 E(ANGL)=2439.669 | | E(DIHE)=1910.409 E(IMPR)=206.365 E(VDW )=649.109 E(ELEC)=-19520.650 | | E(HARM)=0.000 E(CDIH)=19.639 E(NCS )=0.000 E(NOE )=79.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.787 E(kin)=55.960 temperature=3.155 | | Etotal =66.419 grad(E)=0.436 E(BOND)=57.879 E(ANGL)=49.716 | | E(DIHE)=8.659 E(IMPR)=6.649 E(VDW )=61.869 E(ELEC)=92.302 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=9.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1992.627 E(kin)=8884.167 temperature=500.921 | | Etotal =-10876.794 grad(E)=35.649 E(BOND)=2834.438 E(ANGL)=2443.059 | | E(DIHE)=1976.172 E(IMPR)=202.791 E(VDW )=718.571 E(ELEC)=-19148.320 | | E(HARM)=0.000 E(CDIH)=21.924 E(NCS )=0.000 E(NOE )=74.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=644.821 E(kin)=72.435 temperature=4.084 | | Etotal =639.786 grad(E)=0.756 E(BOND)=102.423 E(ANGL)=59.647 | | E(DIHE)=142.550 E(IMPR)=17.273 E(VDW )=98.868 E(ELEC)=462.799 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=12.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2600.092 E(kin)=8787.012 temperature=495.443 | | Etotal =-11387.104 grad(E)=35.364 E(BOND)=2770.207 E(ANGL)=2474.112 | | E(DIHE)=1862.450 E(IMPR)=214.138 E(VDW )=495.660 E(ELEC)=-19307.590 | | E(HARM)=0.000 E(CDIH)=20.099 E(NCS )=0.000 E(NOE )=83.820 | | 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)=-2604.189 E(kin)=8871.038 temperature=500.180 | | Etotal =-11475.228 grad(E)=35.097 E(BOND)=2746.947 E(ANGL)=2443.566 | | E(DIHE)=1845.820 E(IMPR)=205.895 E(VDW )=469.837 E(ELEC)=-19294.211 | | E(HARM)=0.000 E(CDIH)=17.743 E(NCS )=0.000 E(NOE )=89.176 | | 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)=26.232 E(kin)=45.166 temperature=2.547 | | Etotal =49.937 grad(E)=0.309 E(BOND)=50.990 E(ANGL)=46.281 | | E(DIHE)=11.560 E(IMPR)=7.846 E(VDW )=25.028 E(ELEC)=47.065 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=9.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2033.398 E(kin)=8883.292 temperature=500.871 | | Etotal =-10916.690 grad(E)=35.612 E(BOND)=2828.605 E(ANGL)=2443.093 | | E(DIHE)=1967.482 E(IMPR)=202.998 E(VDW )=701.989 E(ELEC)=-19158.046 | | E(HARM)=0.000 E(CDIH)=21.645 E(NCS )=0.000 E(NOE )=75.545 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=641.398 E(kin)=71.020 temperature=4.004 | | Etotal =635.993 grad(E)=0.748 E(BOND)=102.180 E(ANGL)=58.851 | | E(DIHE)=141.534 E(IMPR)=16.827 E(VDW )=114.081 E(ELEC)=448.750 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=12.675 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2633.960 E(kin)=8827.967 temperature=497.752 | | Etotal =-11461.927 grad(E)=35.651 E(BOND)=2770.919 E(ANGL)=2457.648 | | E(DIHE)=1856.719 E(IMPR)=207.990 E(VDW )=516.982 E(ELEC)=-19383.031 | | E(HARM)=0.000 E(CDIH)=13.858 E(NCS )=0.000 E(NOE )=96.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.099 E(kin)=8875.741 temperature=500.445 | | Etotal =-11472.839 grad(E)=35.090 E(BOND)=2745.233 E(ANGL)=2459.266 | | E(DIHE)=1887.688 E(IMPR)=210.700 E(VDW )=534.310 E(ELEC)=-19409.701 | | E(HARM)=0.000 E(CDIH)=21.405 E(NCS )=0.000 E(NOE )=78.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.119 E(kin)=36.721 temperature=2.070 | | Etotal =45.920 grad(E)=0.292 E(BOND)=44.919 E(ANGL)=38.943 | | E(DIHE)=15.497 E(IMPR)=3.889 E(VDW )=39.833 E(ELEC)=55.860 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=16.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2068.629 E(kin)=8882.820 temperature=500.845 | | Etotal =-10951.449 grad(E)=35.579 E(BOND)=2823.394 E(ANGL)=2444.103 | | E(DIHE)=1962.495 E(IMPR)=203.479 E(VDW )=691.509 E(ELEC)=-19173.774 | | E(HARM)=0.000 E(CDIH)=21.630 E(NCS )=0.000 E(NOE )=75.714 | | 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 800 steps ----------------------- | E(kin)+E(total)=635.862 E(kin)=69.399 temperature=3.913 | | Etotal =630.446 grad(E)=0.739 E(BOND)=101.595 E(ANGL)=57.940 | | E(DIHE)=138.449 E(IMPR)=16.428 E(VDW )=118.100 E(ELEC)=438.972 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=12.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2865.928 E(kin)=8847.774 temperature=498.869 | | Etotal =-11713.702 grad(E)=35.042 E(BOND)=2745.205 E(ANGL)=2518.710 | | E(DIHE)=1859.761 E(IMPR)=190.718 E(VDW )=553.978 E(ELEC)=-19693.253 | | E(HARM)=0.000 E(CDIH)=26.431 E(NCS )=0.000 E(NOE )=84.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2729.063 E(kin)=8895.031 temperature=501.533 | | Etotal =-11624.094 grad(E)=34.931 E(BOND)=2732.945 E(ANGL)=2442.681 | | E(DIHE)=1865.886 E(IMPR)=197.025 E(VDW )=557.320 E(ELEC)=-19521.902 | | E(HARM)=0.000 E(CDIH)=21.397 E(NCS )=0.000 E(NOE )=80.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.907 E(kin)=57.302 temperature=3.231 | | Etotal =108.253 grad(E)=0.300 E(BOND)=47.915 E(ANGL)=44.290 | | E(DIHE)=12.183 E(IMPR)=5.236 E(VDW )=18.262 E(ELEC)=84.853 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=8.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2107.478 E(kin)=8883.538 temperature=500.885 | | Etotal =-10991.016 grad(E)=35.541 E(BOND)=2818.074 E(ANGL)=2444.020 | | E(DIHE)=1956.812 E(IMPR)=203.099 E(VDW )=683.615 E(ELEC)=-19194.252 | | E(HARM)=0.000 E(CDIH)=21.616 E(NCS )=0.000 E(NOE )=75.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=636.498 E(kin)=68.806 temperature=3.880 | | Etotal =632.314 grad(E)=0.736 E(BOND)=101.501 E(ANGL)=57.228 | | E(DIHE)=136.257 E(IMPR)=16.060 E(VDW )=118.928 E(ELEC)=434.159 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=12.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2719.207 E(kin)=8899.091 temperature=501.762 | | Etotal =-11618.297 grad(E)=35.184 E(BOND)=2710.994 E(ANGL)=2453.634 | | E(DIHE)=1845.804 E(IMPR)=204.577 E(VDW )=643.703 E(ELEC)=-19571.709 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=78.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2812.197 E(kin)=8851.797 temperature=499.095 | | Etotal =-11663.994 grad(E)=34.862 E(BOND)=2728.565 E(ANGL)=2465.406 | | E(DIHE)=1866.994 E(IMPR)=206.653 E(VDW )=590.626 E(ELEC)=-19614.570 | | E(HARM)=0.000 E(CDIH)=21.769 E(NCS )=0.000 E(NOE )=70.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.060 E(kin)=61.214 temperature=3.451 | | Etotal =83.362 grad(E)=0.326 E(BOND)=42.525 E(ANGL)=50.266 | | E(DIHE)=10.452 E(IMPR)=12.949 E(VDW )=31.524 E(ELEC)=46.842 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=7.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2146.629 E(kin)=8881.775 temperature=500.786 | | Etotal =-11028.404 grad(E)=35.504 E(BOND)=2813.101 E(ANGL)=2445.208 | | E(DIHE)=1951.822 E(IMPR)=203.297 E(VDW )=678.449 E(ELEC)=-19217.603 | | E(HARM)=0.000 E(CDIH)=21.625 E(NCS )=0.000 E(NOE )=75.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=639.427 E(kin)=68.792 temperature=3.879 | | Etotal =633.843 grad(E)=0.736 E(BOND)=101.247 E(ANGL)=57.075 | | E(DIHE)=134.029 E(IMPR)=15.924 E(VDW )=117.758 E(ELEC)=432.913 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=12.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2689.978 E(kin)=8794.781 temperature=495.881 | | Etotal =-11484.759 grad(E)=35.270 E(BOND)=2726.195 E(ANGL)=2459.652 | | E(DIHE)=1840.566 E(IMPR)=217.254 E(VDW )=543.673 E(ELEC)=-19376.572 | | E(HARM)=0.000 E(CDIH)=22.509 E(NCS )=0.000 E(NOE )=81.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2777.291 E(kin)=8861.846 temperature=499.662 | | Etotal =-11639.137 grad(E)=34.900 E(BOND)=2724.007 E(ANGL)=2456.507 | | E(DIHE)=1849.000 E(IMPR)=199.819 E(VDW )=549.976 E(ELEC)=-19519.298 | | E(HARM)=0.000 E(CDIH)=23.609 E(NCS )=0.000 E(NOE )=77.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.385 E(kin)=60.798 temperature=3.428 | | Etotal =83.333 grad(E)=0.274 E(BOND)=44.106 E(ANGL)=43.252 | | E(DIHE)=17.881 E(IMPR)=9.923 E(VDW )=36.741 E(ELEC)=105.691 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=9.751 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2179.822 E(kin)=8880.726 temperature=500.727 | | Etotal =-11060.548 grad(E)=35.472 E(BOND)=2808.412 E(ANGL)=2445.803 | | E(DIHE)=1946.410 E(IMPR)=203.114 E(VDW )=671.688 E(ELEC)=-19233.482 | | E(HARM)=0.000 E(CDIH)=21.729 E(NCS )=0.000 E(NOE )=75.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=638.233 E(kin)=68.539 temperature=3.864 | | Etotal =632.120 grad(E)=0.732 E(BOND)=101.042 E(ANGL)=56.488 | | E(DIHE)=132.523 E(IMPR)=15.685 E(VDW )=118.453 E(ELEC)=427.407 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=12.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2798.528 E(kin)=8918.019 temperature=502.829 | | Etotal =-11716.547 grad(E)=34.705 E(BOND)=2694.812 E(ANGL)=2350.770 | | E(DIHE)=1850.799 E(IMPR)=220.019 E(VDW )=473.533 E(ELEC)=-19398.724 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=77.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2718.380 E(kin)=8883.583 temperature=500.888 | | Etotal =-11601.964 grad(E)=34.950 E(BOND)=2730.959 E(ANGL)=2448.788 | | E(DIHE)=1845.064 E(IMPR)=208.928 E(VDW )=490.986 E(ELEC)=-19419.180 | | E(HARM)=0.000 E(CDIH)=20.514 E(NCS )=0.000 E(NOE )=71.977 | | 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)=54.764 E(kin)=46.469 temperature=2.620 | | Etotal =75.978 grad(E)=0.270 E(BOND)=51.362 E(ANGL)=39.968 | | E(DIHE)=5.444 E(IMPR)=6.624 E(VDW )=34.976 E(ELEC)=34.259 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2206.750 E(kin)=8880.869 temperature=500.735 | | Etotal =-11087.619 grad(E)=35.446 E(BOND)=2804.539 E(ANGL)=2445.952 | | E(DIHE)=1941.343 E(IMPR)=203.404 E(VDW )=662.653 E(ELEC)=-19242.767 | | E(HARM)=0.000 E(CDIH)=21.669 E(NCS )=0.000 E(NOE )=75.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=633.168 E(kin)=67.609 temperature=3.812 | | Etotal =627.542 grad(E)=0.725 E(BOND)=100.578 E(ANGL)=55.782 | | E(DIHE)=131.048 E(IMPR)=15.411 E(VDW )=122.236 E(ELEC)=418.616 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=12.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2687.105 E(kin)=8885.351 temperature=500.987 | | Etotal =-11572.457 grad(E)=34.916 E(BOND)=2729.450 E(ANGL)=2355.025 | | E(DIHE)=1849.049 E(IMPR)=198.949 E(VDW )=406.037 E(ELEC)=-19190.627 | | E(HARM)=0.000 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=67.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2763.489 E(kin)=8852.865 temperature=499.156 | | Etotal =-11616.354 grad(E)=34.973 E(BOND)=2727.156 E(ANGL)=2417.318 | | E(DIHE)=1855.798 E(IMPR)=198.424 E(VDW )=435.375 E(ELEC)=-19341.598 | | E(HARM)=0.000 E(CDIH)=19.998 E(NCS )=0.000 E(NOE )=71.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.927 E(kin)=46.143 temperature=2.602 | | Etotal =60.792 grad(E)=0.275 E(BOND)=45.577 E(ANGL)=30.258 | | E(DIHE)=9.212 E(IMPR)=6.525 E(VDW )=30.748 E(ELEC)=86.638 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2233.261 E(kin)=8879.535 temperature=500.659 | | Etotal =-11112.797 grad(E)=35.423 E(BOND)=2800.854 E(ANGL)=2444.588 | | E(DIHE)=1937.270 E(IMPR)=203.167 E(VDW )=651.830 E(ELEC)=-19247.473 | | E(HARM)=0.000 E(CDIH)=21.589 E(NCS )=0.000 E(NOE )=75.378 | | 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 1050 steps ----------------------- | E(kin)+E(total)=629.232 E(kin)=67.010 temperature=3.778 | | Etotal =622.825 grad(E)=0.717 E(BOND)=100.023 E(ANGL)=55.175 | | E(DIHE)=129.196 E(IMPR)=15.144 E(VDW )=128.910 E(ELEC)=409.506 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=12.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2678.780 E(kin)=8812.325 temperature=496.870 | | Etotal =-11491.105 grad(E)=35.147 E(BOND)=2729.178 E(ANGL)=2360.525 | | E(DIHE)=1864.874 E(IMPR)=190.078 E(VDW )=412.170 E(ELEC)=-19130.080 | | E(HARM)=0.000 E(CDIH)=14.684 E(NCS )=0.000 E(NOE )=67.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2699.346 E(kin)=8865.125 temperature=499.847 | | Etotal =-11564.472 grad(E)=35.137 E(BOND)=2740.679 E(ANGL)=2398.869 | | E(DIHE)=1854.075 E(IMPR)=192.159 E(VDW )=381.310 E(ELEC)=-19217.824 | | E(HARM)=0.000 E(CDIH)=17.762 E(NCS )=0.000 E(NOE )=68.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.071 E(kin)=34.408 temperature=1.940 | | Etotal =38.674 grad(E)=0.168 E(BOND)=43.412 E(ANGL)=36.198 | | E(DIHE)=8.274 E(IMPR)=6.653 E(VDW )=16.317 E(ELEC)=45.914 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2254.447 E(kin)=8878.880 temperature=500.622 | | Etotal =-11133.327 grad(E)=35.410 E(BOND)=2798.119 E(ANGL)=2442.510 | | E(DIHE)=1933.488 E(IMPR)=202.667 E(VDW )=639.533 E(ELEC)=-19246.125 | | E(HARM)=0.000 E(CDIH)=21.415 E(NCS )=0.000 E(NOE )=75.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=622.395 E(kin)=65.947 temperature=3.718 | | Etotal =615.791 grad(E)=0.704 E(BOND)=98.958 E(ANGL)=55.282 | | E(DIHE)=127.422 E(IMPR)=15.040 E(VDW )=138.021 E(ELEC)=400.258 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=12.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2730.125 E(kin)=8825.143 temperature=497.593 | | Etotal =-11555.268 grad(E)=35.130 E(BOND)=2751.024 E(ANGL)=2434.845 | | E(DIHE)=1874.625 E(IMPR)=183.900 E(VDW )=440.253 E(ELEC)=-19352.731 | | E(HARM)=0.000 E(CDIH)=22.240 E(NCS )=0.000 E(NOE )=90.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.593 E(kin)=8875.039 temperature=500.406 | | Etotal =-11579.632 grad(E)=35.087 E(BOND)=2735.021 E(ANGL)=2405.768 | | E(DIHE)=1868.680 E(IMPR)=185.683 E(VDW )=404.209 E(ELEC)=-19269.721 | | E(HARM)=0.000 E(CDIH)=19.570 E(NCS )=0.000 E(NOE )=71.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.734 E(kin)=60.159 temperature=3.392 | | Etotal =76.266 grad(E)=0.186 E(BOND)=41.450 E(ANGL)=37.306 | | E(DIHE)=5.634 E(IMPR)=10.258 E(VDW )=21.815 E(ELEC)=59.173 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=9.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2274.018 E(kin)=8878.713 temperature=500.613 | | Etotal =-11152.732 grad(E)=35.396 E(BOND)=2795.376 E(ANGL)=2440.913 | | E(DIHE)=1930.670 E(IMPR)=201.928 E(VDW )=629.302 E(ELEC)=-19247.151 | | E(HARM)=0.000 E(CDIH)=21.335 E(NCS )=0.000 E(NOE )=74.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=615.716 E(kin)=65.711 temperature=3.705 | | Etotal =609.301 grad(E)=0.693 E(BOND)=98.016 E(ANGL)=55.135 | | E(DIHE)=125.326 E(IMPR)=15.262 E(VDW )=143.336 E(ELEC)=391.684 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=12.063 | | 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 702189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2667.232 E(kin)=8787.686 temperature=495.481 | | Etotal =-11454.918 grad(E)=35.575 E(BOND)=2800.083 E(ANGL)=2456.158 | | E(DIHE)=1863.232 E(IMPR)=191.653 E(VDW )=345.761 E(ELEC)=-19188.344 | | E(HARM)=0.000 E(CDIH)=16.290 E(NCS )=0.000 E(NOE )=60.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.261 E(kin)=8860.304 temperature=499.575 | | Etotal =-11573.565 grad(E)=35.136 E(BOND)=2743.440 E(ANGL)=2393.078 | | E(DIHE)=1875.046 E(IMPR)=187.986 E(VDW )=421.524 E(ELEC)=-19283.510 | | E(HARM)=0.000 E(CDIH)=18.885 E(NCS )=0.000 E(NOE )=69.987 | | 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)=29.497 E(kin)=43.013 temperature=2.425 | | Etotal =51.618 grad(E)=0.175 E(BOND)=31.823 E(ANGL)=38.790 | | E(DIHE)=9.032 E(IMPR)=4.801 E(VDW )=47.529 E(ELEC)=78.252 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=8.608 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2292.320 E(kin)=8877.946 temperature=500.570 | | Etotal =-11170.266 grad(E)=35.385 E(BOND)=2793.212 E(ANGL)=2438.920 | | E(DIHE)=1928.353 E(IMPR)=201.348 E(VDW )=620.645 E(ELEC)=-19248.666 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=74.691 | | 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 1200 steps ----------------------- | E(kin)+E(total)=609.139 E(kin)=65.028 temperature=3.667 | | Etotal =602.464 grad(E)=0.681 E(BOND)=96.731 E(ANGL)=55.383 | | E(DIHE)=123.203 E(IMPR)=15.230 E(VDW )=146.654 E(ELEC)=383.838 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=11.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2746.251 E(kin)=8814.590 temperature=496.998 | | Etotal =-11560.841 grad(E)=34.753 E(BOND)=2663.212 E(ANGL)=2492.164 | | E(DIHE)=1859.952 E(IMPR)=202.216 E(VDW )=344.361 E(ELEC)=-19225.568 | | E(HARM)=0.000 E(CDIH)=22.796 E(NCS )=0.000 E(NOE )=80.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2721.307 E(kin)=8876.689 temperature=500.499 | | Etotal =-11597.996 grad(E)=35.081 E(BOND)=2732.644 E(ANGL)=2436.001 | | E(DIHE)=1865.617 E(IMPR)=196.611 E(VDW )=409.219 E(ELEC)=-19327.449 | | E(HARM)=0.000 E(CDIH)=22.060 E(NCS )=0.000 E(NOE )=67.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.217 E(kin)=53.986 temperature=3.044 | | Etotal =63.716 grad(E)=0.312 E(BOND)=41.884 E(ANGL)=38.299 | | E(DIHE)=5.564 E(IMPR)=10.200 E(VDW )=30.873 E(ELEC)=66.568 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=6.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2309.480 E(kin)=8877.896 temperature=500.567 | | Etotal =-11187.376 grad(E)=35.373 E(BOND)=2790.789 E(ANGL)=2438.803 | | E(DIHE)=1925.843 E(IMPR)=201.158 E(VDW )=612.188 E(ELEC)=-19251.818 | | E(HARM)=0.000 E(CDIH)=21.266 E(NCS )=0.000 E(NOE )=74.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=602.787 E(kin)=64.623 temperature=3.644 | | Etotal =596.349 grad(E)=0.673 E(BOND)=95.883 E(ANGL)=54.805 | | E(DIHE)=121.344 E(IMPR)=15.090 E(VDW )=149.672 E(ELEC)=376.635 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=11.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2701.143 E(kin)=8905.570 temperature=502.127 | | Etotal =-11606.713 grad(E)=35.018 E(BOND)=2698.783 E(ANGL)=2416.603 | | E(DIHE)=1846.409 E(IMPR)=205.317 E(VDW )=313.272 E(ELEC)=-19185.601 | | E(HARM)=0.000 E(CDIH)=21.998 E(NCS )=0.000 E(NOE )=76.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.129 E(kin)=8865.321 temperature=499.858 | | Etotal =-11552.450 grad(E)=35.125 E(BOND)=2737.257 E(ANGL)=2434.078 | | E(DIHE)=1847.140 E(IMPR)=197.021 E(VDW )=357.675 E(ELEC)=-19230.293 | | E(HARM)=0.000 E(CDIH)=24.461 E(NCS )=0.000 E(NOE )=80.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.907 E(kin)=56.733 temperature=3.199 | | Etotal =54.270 grad(E)=0.206 E(BOND)=41.487 E(ANGL)=48.111 | | E(DIHE)=6.714 E(IMPR)=6.096 E(VDW )=34.675 E(ELEC)=40.398 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=8.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2324.005 E(kin)=8877.412 temperature=500.540 | | Etotal =-11201.417 grad(E)=35.364 E(BOND)=2788.730 E(ANGL)=2438.621 | | E(DIHE)=1922.816 E(IMPR)=200.999 E(VDW )=602.399 E(ELEC)=-19250.990 | | E(HARM)=0.000 E(CDIH)=21.389 E(NCS )=0.000 E(NOE )=74.619 | | 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 1300 steps ----------------------- | E(kin)+E(total)=595.542 E(kin)=64.383 temperature=3.630 | | Etotal =589.063 grad(E)=0.663 E(BOND)=94.932 E(ANGL)=54.571 | | E(DIHE)=119.953 E(IMPR)=14.866 E(VDW )=154.861 E(ELEC)=369.429 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=11.827 | | 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 705196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2726.887 E(kin)=8805.505 temperature=496.485 | | Etotal =-11532.392 grad(E)=35.090 E(BOND)=2785.218 E(ANGL)=2406.803 | | E(DIHE)=1850.564 E(IMPR)=201.040 E(VDW )=473.968 E(ELEC)=-19338.518 | | E(HARM)=0.000 E(CDIH)=18.839 E(NCS )=0.000 E(NOE )=69.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2693.876 E(kin)=8868.463 temperature=500.035 | | Etotal =-11562.339 grad(E)=35.147 E(BOND)=2736.034 E(ANGL)=2412.623 | | E(DIHE)=1838.102 E(IMPR)=189.386 E(VDW )=352.095 E(ELEC)=-19189.365 | | E(HARM)=0.000 E(CDIH)=22.024 E(NCS )=0.000 E(NOE )=76.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.028 E(kin)=45.742 temperature=2.579 | | Etotal =55.896 grad(E)=0.123 E(BOND)=28.322 E(ANGL)=39.506 | | E(DIHE)=10.728 E(IMPR)=5.991 E(VDW )=40.759 E(ELEC)=63.171 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=7.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2337.704 E(kin)=8877.081 temperature=500.521 | | Etotal =-11214.784 grad(E)=35.356 E(BOND)=2786.778 E(ANGL)=2437.658 | | E(DIHE)=1919.679 E(IMPR)=200.569 E(VDW )=593.128 E(ELEC)=-19248.707 | | E(HARM)=0.000 E(CDIH)=21.412 E(NCS )=0.000 E(NOE )=74.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=588.617 E(kin)=63.812 temperature=3.598 | | Etotal =582.156 grad(E)=0.652 E(BOND)=93.846 E(ANGL)=54.310 | | E(DIHE)=118.811 E(IMPR)=14.797 E(VDW )=159.341 E(ELEC)=362.914 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=11.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2701.560 E(kin)=8815.422 temperature=497.045 | | Etotal =-11516.982 grad(E)=35.025 E(BOND)=2758.259 E(ANGL)=2414.088 | | E(DIHE)=1844.017 E(IMPR)=198.400 E(VDW )=448.205 E(ELEC)=-19283.910 | | E(HARM)=0.000 E(CDIH)=20.608 E(NCS )=0.000 E(NOE )=83.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2681.045 E(kin)=8864.528 temperature=499.813 | | Etotal =-11545.574 grad(E)=35.094 E(BOND)=2751.578 E(ANGL)=2401.096 | | E(DIHE)=1844.347 E(IMPR)=197.185 E(VDW )=477.556 E(ELEC)=-19319.493 | | E(HARM)=0.000 E(CDIH)=22.031 E(NCS )=0.000 E(NOE )=80.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.641 E(kin)=42.379 temperature=2.389 | | Etotal =50.534 grad(E)=0.184 E(BOND)=37.254 E(ANGL)=21.857 | | E(DIHE)=10.113 E(IMPR)=4.014 E(VDW )=29.039 E(ELEC)=37.490 | | E(HARM)=0.000 E(CDIH)=4.192 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2349.966 E(kin)=8876.632 temperature=500.496 | | Etotal =-11226.598 grad(E)=35.346 E(BOND)=2785.521 E(ANGL)=2436.352 | | E(DIHE)=1916.988 E(IMPR)=200.448 E(VDW )=589.000 E(ELEC)=-19251.235 | | E(HARM)=0.000 E(CDIH)=21.434 E(NCS )=0.000 E(NOE )=74.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=581.549 E(kin)=63.215 temperature=3.564 | | Etotal =575.032 grad(E)=0.643 E(BOND)=92.654 E(ANGL)=53.920 | | E(DIHE)=117.520 E(IMPR)=14.564 E(VDW )=158.028 E(ELEC)=356.687 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=11.566 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2663.881 E(kin)=8854.051 temperature=499.223 | | Etotal =-11517.932 grad(E)=35.021 E(BOND)=2792.492 E(ANGL)=2400.246 | | E(DIHE)=1854.981 E(IMPR)=190.023 E(VDW )=377.904 E(ELEC)=-19214.021 | | E(HARM)=0.000 E(CDIH)=28.364 E(NCS )=0.000 E(NOE )=52.079 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.551 E(kin)=8864.278 temperature=499.799 | | Etotal =-11521.829 grad(E)=35.078 E(BOND)=2734.059 E(ANGL)=2417.320 | | E(DIHE)=1850.501 E(IMPR)=196.489 E(VDW )=349.978 E(ELEC)=-19163.509 | | E(HARM)=0.000 E(CDIH)=20.808 E(NCS )=0.000 E(NOE )=72.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.491 E(kin)=40.789 temperature=2.300 | | Etotal =42.733 grad(E)=0.193 E(BOND)=39.330 E(ANGL)=34.075 | | E(DIHE)=6.162 E(IMPR)=8.102 E(VDW )=34.326 E(ELEC)=50.572 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=8.500 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2360.572 E(kin)=8876.206 temperature=500.472 | | Etotal =-11236.779 grad(E)=35.337 E(BOND)=2783.747 E(ANGL)=2435.696 | | E(DIHE)=1914.695 E(IMPR)=200.312 E(VDW )=580.758 E(ELEC)=-19248.210 | | E(HARM)=0.000 E(CDIH)=21.413 E(NCS )=0.000 E(NOE )=74.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=574.200 E(kin)=62.616 temperature=3.531 | | Etotal =567.648 grad(E)=0.635 E(BOND)=91.817 E(ANGL)=53.471 | | E(DIHE)=116.117 E(IMPR)=14.408 E(VDW )=161.414 E(ELEC)=350.974 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=11.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2635.144 E(kin)=8781.601 temperature=495.138 | | Etotal =-11416.745 grad(E)=35.142 E(BOND)=2755.041 E(ANGL)=2414.321 | | E(DIHE)=1854.182 E(IMPR)=203.922 E(VDW )=407.653 E(ELEC)=-19157.065 | | E(HARM)=0.000 E(CDIH)=18.952 E(NCS )=0.000 E(NOE )=86.250 | | 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)=-2666.029 E(kin)=8863.015 temperature=499.728 | | Etotal =-11529.044 grad(E)=35.089 E(BOND)=2731.554 E(ANGL)=2397.759 | | E(DIHE)=1860.357 E(IMPR)=194.289 E(VDW )=375.707 E(ELEC)=-19180.565 | | E(HARM)=0.000 E(CDIH)=20.255 E(NCS )=0.000 E(NOE )=71.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.967 E(kin)=51.985 temperature=2.931 | | Etotal =66.463 grad(E)=0.153 E(BOND)=38.492 E(ANGL)=44.974 | | E(DIHE)=10.880 E(IMPR)=3.597 E(VDW )=19.311 E(ELEC)=38.902 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2370.754 E(kin)=8875.767 temperature=500.447 | | Etotal =-11246.521 grad(E)=35.329 E(BOND)=2782.007 E(ANGL)=2434.432 | | E(DIHE)=1912.884 E(IMPR)=200.111 E(VDW )=573.923 E(ELEC)=-19245.955 | | E(HARM)=0.000 E(CDIH)=21.374 E(NCS )=0.000 E(NOE )=74.704 | | 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 1500 steps ----------------------- | E(kin)+E(total)=567.267 E(kin)=62.336 temperature=3.515 | | Etotal =560.699 grad(E)=0.626 E(BOND)=91.030 E(ANGL)=53.644 | | E(DIHE)=114.599 E(IMPR)=14.222 E(VDW )=162.952 E(ELEC)=345.362 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=11.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2583.081 E(kin)=8934.343 temperature=503.750 | | Etotal =-11517.424 grad(E)=34.871 E(BOND)=2651.248 E(ANGL)=2421.461 | | E(DIHE)=1831.744 E(IMPR)=215.098 E(VDW )=382.029 E(ELEC)=-19146.995 | | E(HARM)=0.000 E(CDIH)=38.327 E(NCS )=0.000 E(NOE )=89.663 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2589.582 E(kin)=8864.456 temperature=499.809 | | Etotal =-11454.038 grad(E)=35.157 E(BOND)=2740.581 E(ANGL)=2437.432 | | E(DIHE)=1844.323 E(IMPR)=205.644 E(VDW )=368.648 E(ELEC)=-19151.691 | | E(HARM)=0.000 E(CDIH)=25.214 E(NCS )=0.000 E(NOE )=75.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.955 E(kin)=44.425 temperature=2.505 | | Etotal =44.994 grad(E)=0.138 E(BOND)=40.742 E(ANGL)=48.751 | | E(DIHE)=12.285 E(IMPR)=7.947 E(VDW )=29.845 E(ELEC)=57.201 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=8.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2377.813 E(kin)=8875.402 temperature=500.426 | | Etotal =-11253.215 grad(E)=35.323 E(BOND)=2780.671 E(ANGL)=2434.528 | | E(DIHE)=1910.673 E(IMPR)=200.289 E(VDW )=567.301 E(ELEC)=-19242.915 | | E(HARM)=0.000 E(CDIH)=21.498 E(NCS )=0.000 E(NOE )=74.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=559.397 E(kin)=61.871 temperature=3.489 | | Etotal =552.857 grad(E)=0.617 E(BOND)=90.146 E(ANGL)=53.496 | | E(DIHE)=113.406 E(IMPR)=14.097 E(VDW )=164.441 E(ELEC)=340.309 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=11.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2548.145 E(kin)=8978.672 temperature=506.249 | | Etotal =-11526.817 grad(E)=34.847 E(BOND)=2736.645 E(ANGL)=2389.894 | | E(DIHE)=1843.853 E(IMPR)=197.380 E(VDW )=457.828 E(ELEC)=-19246.418 | | E(HARM)=0.000 E(CDIH)=22.996 E(NCS )=0.000 E(NOE )=71.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.844 E(kin)=8865.312 temperature=499.857 | | Etotal =-11448.156 grad(E)=35.096 E(BOND)=2743.324 E(ANGL)=2454.968 | | E(DIHE)=1844.027 E(IMPR)=205.714 E(VDW )=427.378 E(ELEC)=-19226.589 | | E(HARM)=0.000 E(CDIH)=23.845 E(NCS )=0.000 E(NOE )=79.178 | | 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)=21.439 E(kin)=46.479 temperature=2.621 | | Etotal =48.524 grad(E)=0.217 E(BOND)=42.093 E(ANGL)=36.534 | | E(DIHE)=13.806 E(IMPR)=7.531 E(VDW )=30.097 E(ELEC)=51.022 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=8.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2384.220 E(kin)=8875.087 temperature=500.409 | | Etotal =-11259.307 grad(E)=35.316 E(BOND)=2779.504 E(ANGL)=2435.167 | | E(DIHE)=1908.590 E(IMPR)=200.459 E(VDW )=562.929 E(ELEC)=-19242.405 | | E(HARM)=0.000 E(CDIH)=21.571 E(NCS )=0.000 E(NOE )=74.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=551.755 E(kin)=61.474 temperature=3.466 | | Etotal =545.274 grad(E)=0.610 E(BOND)=89.274 E(ANGL)=53.167 | | E(DIHE)=112.247 E(IMPR)=13.971 E(VDW )=163.759 E(ELEC)=335.083 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=11.233 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2656.932 E(kin)=8891.697 temperature=501.345 | | Etotal =-11548.628 grad(E)=34.893 E(BOND)=2718.718 E(ANGL)=2462.703 | | E(DIHE)=1850.009 E(IMPR)=215.058 E(VDW )=367.798 E(ELEC)=-19255.765 | | E(HARM)=0.000 E(CDIH)=26.211 E(NCS )=0.000 E(NOE )=66.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2607.360 E(kin)=8878.823 temperature=500.619 | | Etotal =-11486.183 grad(E)=35.062 E(BOND)=2742.795 E(ANGL)=2485.779 | | E(DIHE)=1846.593 E(IMPR)=205.996 E(VDW )=395.112 E(ELEC)=-19255.472 | | E(HARM)=0.000 E(CDIH)=23.722 E(NCS )=0.000 E(NOE )=69.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.469 E(kin)=49.579 temperature=2.795 | | Etotal =51.739 grad(E)=0.200 E(BOND)=42.204 E(ANGL)=37.174 | | E(DIHE)=5.310 E(IMPR)=8.189 E(VDW )=38.893 E(ELEC)=36.342 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=5.185 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2390.982 E(kin)=8875.200 temperature=500.415 | | Etotal =-11266.182 grad(E)=35.308 E(BOND)=2778.391 E(ANGL)=2436.701 | | E(DIHE)=1906.711 E(IMPR)=200.627 E(VDW )=557.844 E(ELEC)=-19242.801 | | E(HARM)=0.000 E(CDIH)=21.637 E(NCS )=0.000 E(NOE )=74.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=544.693 E(kin)=61.151 temperature=3.448 | | Etotal =538.431 grad(E)=0.604 E(BOND)=88.442 E(ANGL)=53.462 | | E(DIHE)=111.047 E(IMPR)=13.864 E(VDW )=163.944 E(ELEC)=330.035 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=11.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2488.550 E(kin)=8760.712 temperature=493.960 | | Etotal =-11249.262 grad(E)=35.474 E(BOND)=2774.753 E(ANGL)=2429.075 | | E(DIHE)=1844.101 E(IMPR)=194.038 E(VDW )=261.709 E(ELEC)=-18859.696 | | E(HARM)=0.000 E(CDIH)=20.142 E(NCS )=0.000 E(NOE )=86.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2559.378 E(kin)=8844.956 temperature=498.710 | | Etotal =-11404.335 grad(E)=35.168 E(BOND)=2742.343 E(ANGL)=2413.647 | | E(DIHE)=1848.587 E(IMPR)=207.888 E(VDW )=337.702 E(ELEC)=-19043.767 | | E(HARM)=0.000 E(CDIH)=18.953 E(NCS )=0.000 E(NOE )=70.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.109 E(kin)=56.235 temperature=3.171 | | Etotal =74.448 grad(E)=0.185 E(BOND)=43.311 E(ANGL)=35.328 | | E(DIHE)=7.547 E(IMPR)=9.173 E(VDW )=64.677 E(ELEC)=143.372 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=7.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2395.935 E(kin)=8874.310 temperature=500.365 | | Etotal =-11270.245 grad(E)=35.304 E(BOND)=2777.331 E(ANGL)=2436.023 | | E(DIHE)=1905.002 E(IMPR)=200.840 E(VDW )=551.369 E(ELEC)=-19236.947 | | E(HARM)=0.000 E(CDIH)=21.558 E(NCS )=0.000 E(NOE )=74.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=537.466 E(kin)=61.225 temperature=3.452 | | Etotal =531.120 grad(E)=0.596 E(BOND)=87.660 E(ANGL)=53.160 | | E(DIHE)=109.849 E(IMPR)=13.803 E(VDW )=166.113 E(ELEC)=327.803 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=11.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2457.716 E(kin)=8888.254 temperature=501.151 | | Etotal =-11345.970 grad(E)=35.240 E(BOND)=2719.785 E(ANGL)=2517.873 | | E(DIHE)=1840.060 E(IMPR)=201.385 E(VDW )=313.252 E(ELEC)=-19018.686 | | E(HARM)=0.000 E(CDIH)=17.582 E(NCS )=0.000 E(NOE )=62.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.450 E(kin)=8866.530 temperature=499.926 | | Etotal =-11332.980 grad(E)=35.282 E(BOND)=2742.757 E(ANGL)=2460.031 | | E(DIHE)=1838.330 E(IMPR)=195.625 E(VDW )=301.255 E(ELEC)=-18965.973 | | E(HARM)=0.000 E(CDIH)=19.838 E(NCS )=0.000 E(NOE )=75.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.930 E(kin)=43.986 temperature=2.480 | | Etotal =47.632 grad(E)=0.183 E(BOND)=34.596 E(ANGL)=38.731 | | E(DIHE)=7.470 E(IMPR)=4.443 E(VDW )=17.632 E(ELEC)=55.274 | | E(HARM)=0.000 E(CDIH)=5.433 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2397.950 E(kin)=8874.088 temperature=500.352 | | Etotal =-11272.038 grad(E)=35.304 E(BOND)=2776.343 E(ANGL)=2436.709 | | E(DIHE)=1903.097 E(IMPR)=200.691 E(VDW )=544.223 E(ELEC)=-19229.204 | | E(HARM)=0.000 E(CDIH)=21.508 E(NCS )=0.000 E(NOE )=74.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=529.881 E(kin)=60.815 temperature=3.429 | | Etotal =523.644 grad(E)=0.588 E(BOND)=86.787 E(ANGL)=52.954 | | E(DIHE)=108.844 E(IMPR)=13.653 E(VDW )=168.969 E(ELEC)=326.359 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=10.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2486.275 E(kin)=8873.259 temperature=500.306 | | Etotal =-11359.534 grad(E)=35.288 E(BOND)=2727.482 E(ANGL)=2433.963 | | E(DIHE)=1836.450 E(IMPR)=183.090 E(VDW )=393.584 E(ELEC)=-19052.055 | | E(HARM)=0.000 E(CDIH)=25.056 E(NCS )=0.000 E(NOE )=92.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2463.139 E(kin)=8872.151 temperature=500.243 | | Etotal =-11335.290 grad(E)=35.336 E(BOND)=2753.185 E(ANGL)=2464.415 | | E(DIHE)=1836.382 E(IMPR)=191.998 E(VDW )=345.723 E(ELEC)=-19027.420 | | E(HARM)=0.000 E(CDIH)=23.878 E(NCS )=0.000 E(NOE )=76.550 | | 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)=23.395 E(kin)=39.746 temperature=2.241 | | Etotal =42.953 grad(E)=0.136 E(BOND)=45.075 E(ANGL)=36.868 | | E(DIHE)=5.743 E(IMPR)=7.369 E(VDW )=32.780 E(ELEC)=34.441 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=10.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2399.760 E(kin)=8874.034 temperature=500.349 | | Etotal =-11273.795 grad(E)=35.305 E(BOND)=2775.700 E(ANGL)=2437.478 | | E(DIHE)=1901.244 E(IMPR)=200.450 E(VDW )=538.709 E(ELEC)=-19223.599 | | E(HARM)=0.000 E(CDIH)=21.574 E(NCS )=0.000 E(NOE )=74.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=522.594 E(kin)=60.330 temperature=3.402 | | Etotal =516.474 grad(E)=0.580 E(BOND)=85.987 E(ANGL)=52.770 | | E(DIHE)=107.884 E(IMPR)=13.593 E(VDW )=169.857 E(ELEC)=323.549 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=10.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2504.635 E(kin)=8932.000 temperature=503.618 | | Etotal =-11436.634 grad(E)=35.232 E(BOND)=2709.346 E(ANGL)=2393.833 | | E(DIHE)=1847.318 E(IMPR)=201.432 E(VDW )=359.889 E(ELEC)=-19048.304 | | E(HARM)=0.000 E(CDIH)=25.726 E(NCS )=0.000 E(NOE )=74.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.383 E(kin)=8872.074 temperature=500.239 | | Etotal =-11391.457 grad(E)=35.232 E(BOND)=2745.716 E(ANGL)=2457.811 | | E(DIHE)=1837.192 E(IMPR)=198.388 E(VDW )=401.585 E(ELEC)=-19142.910 | | E(HARM)=0.000 E(CDIH)=24.034 E(NCS )=0.000 E(NOE )=86.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.759 E(kin)=43.088 temperature=2.429 | | Etotal =48.045 grad(E)=0.134 E(BOND)=33.911 E(ANGL)=34.613 | | E(DIHE)=8.578 E(IMPR)=7.469 E(VDW )=25.352 E(ELEC)=37.226 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=10.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2402.994 E(kin)=8873.981 temperature=500.346 | | Etotal =-11276.975 grad(E)=35.303 E(BOND)=2774.889 E(ANGL)=2438.028 | | E(DIHE)=1899.512 E(IMPR)=200.394 E(VDW )=535.003 E(ELEC)=-19221.419 | | E(HARM)=0.000 E(CDIH)=21.641 E(NCS )=0.000 E(NOE )=74.977 | | 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 1850 steps ----------------------- | E(kin)+E(total)=515.875 E(kin)=59.930 temperature=3.379 | | Etotal =509.865 grad(E)=0.573 E(BOND)=85.139 E(ANGL)=52.466 | | E(DIHE)=106.931 E(IMPR)=13.468 E(VDW )=169.066 E(ELEC)=319.473 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=11.121 | | 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 699584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2617.240 E(kin)=8905.464 temperature=502.121 | | Etotal =-11522.704 grad(E)=34.993 E(BOND)=2691.837 E(ANGL)=2485.156 | | E(DIHE)=1832.084 E(IMPR)=189.892 E(VDW )=270.735 E(ELEC)=-19091.183 | | E(HARM)=0.000 E(CDIH)=18.232 E(NCS )=0.000 E(NOE )=80.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.835 E(kin)=8880.482 temperature=500.713 | | Etotal =-11457.317 grad(E)=35.137 E(BOND)=2736.700 E(ANGL)=2448.368 | | E(DIHE)=1853.550 E(IMPR)=190.850 E(VDW )=297.975 E(ELEC)=-19081.885 | | E(HARM)=0.000 E(CDIH)=21.316 E(NCS )=0.000 E(NOE )=75.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.122 E(kin)=35.987 temperature=2.029 | | Etotal =51.171 grad(E)=0.161 E(BOND)=35.748 E(ANGL)=28.266 | | E(DIHE)=18.105 E(IMPR)=6.369 E(VDW )=24.963 E(ELEC)=27.789 | | E(HARM)=0.000 E(CDIH)=5.582 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2407.568 E(kin)=8874.152 temperature=500.356 | | Etotal =-11281.721 grad(E)=35.298 E(BOND)=2773.884 E(ANGL)=2438.300 | | E(DIHE)=1898.303 E(IMPR)=200.143 E(VDW )=528.765 E(ELEC)=-19217.747 | | E(HARM)=0.000 E(CDIH)=21.632 E(NCS )=0.000 E(NOE )=74.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=509.846 E(kin)=59.433 temperature=3.351 | | Etotal =504.008 grad(E)=0.567 E(BOND)=84.433 E(ANGL)=52.000 | | E(DIHE)=105.812 E(IMPR)=13.417 E(VDW )=171.135 E(ELEC)=316.064 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=11.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2558.776 E(kin)=8859.363 temperature=499.522 | | Etotal =-11418.139 grad(E)=35.353 E(BOND)=2765.883 E(ANGL)=2442.663 | | E(DIHE)=1853.308 E(IMPR)=211.641 E(VDW )=298.356 E(ELEC)=-19110.854 | | E(HARM)=0.000 E(CDIH)=31.305 E(NCS )=0.000 E(NOE )=89.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2575.053 E(kin)=8860.340 temperature=499.577 | | Etotal =-11435.394 grad(E)=35.175 E(BOND)=2729.681 E(ANGL)=2482.284 | | E(DIHE)=1834.517 E(IMPR)=194.417 E(VDW )=296.592 E(ELEC)=-19073.453 | | E(HARM)=0.000 E(CDIH)=20.045 E(NCS )=0.000 E(NOE )=80.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.224 E(kin)=42.078 temperature=2.373 | | Etotal =53.244 grad(E)=0.233 E(BOND)=49.134 E(ANGL)=37.282 | | E(DIHE)=11.523 E(IMPR)=10.547 E(VDW )=26.680 E(ELEC)=35.911 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=8.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2411.863 E(kin)=8873.798 temperature=500.336 | | Etotal =-11285.661 grad(E)=35.295 E(BOND)=2772.751 E(ANGL)=2439.428 | | E(DIHE)=1896.667 E(IMPR)=199.996 E(VDW )=522.812 E(ELEC)=-19214.047 | | E(HARM)=0.000 E(CDIH)=21.591 E(NCS )=0.000 E(NOE )=75.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=504.002 E(kin)=59.092 temperature=3.332 | | Etotal =498.170 grad(E)=0.561 E(BOND)=84.005 E(ANGL)=52.141 | | E(DIHE)=104.948 E(IMPR)=13.382 E(VDW )=172.920 E(ELEC)=312.871 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=11.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2609.533 E(kin)=8820.232 temperature=497.316 | | Etotal =-11429.765 grad(E)=35.214 E(BOND)=2774.645 E(ANGL)=2422.192 | | E(DIHE)=1850.380 E(IMPR)=180.905 E(VDW )=360.865 E(ELEC)=-19111.809 | | E(HARM)=0.000 E(CDIH)=18.658 E(NCS )=0.000 E(NOE )=74.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2636.919 E(kin)=8872.070 temperature=500.239 | | Etotal =-11508.989 grad(E)=35.142 E(BOND)=2724.937 E(ANGL)=2435.398 | | E(DIHE)=1837.778 E(IMPR)=199.392 E(VDW )=303.321 E(ELEC)=-19115.104 | | E(HARM)=0.000 E(CDIH)=20.090 E(NCS )=0.000 E(NOE )=85.201 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.064 E(kin)=41.802 temperature=2.357 | | Etotal =47.658 grad(E)=0.189 E(BOND)=39.799 E(ANGL)=31.499 | | E(DIHE)=11.402 E(IMPR)=7.240 E(VDW )=35.412 E(ELEC)=37.954 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=4.471 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2417.489 E(kin)=8873.755 temperature=500.334 | | Etotal =-11291.244 grad(E)=35.291 E(BOND)=2771.556 E(ANGL)=2439.327 | | E(DIHE)=1895.195 E(IMPR)=199.981 E(VDW )=517.325 E(ELEC)=-19211.573 | | E(HARM)=0.000 E(CDIH)=21.554 E(NCS )=0.000 E(NOE )=75.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=498.933 E(kin)=58.722 temperature=3.311 | | Etotal =493.195 grad(E)=0.555 E(BOND)=83.521 E(ANGL)=51.729 | | E(DIHE)=104.051 E(IMPR)=13.264 E(VDW )=174.239 E(ELEC)=309.380 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=11.004 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.02968 -0.01986 0.02348 ang. mom. [amu A/ps] : 97467.00349 133134.09834-474700.92054 kin. ener. [Kcal/mol] : 0.64939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 15038 exclusions, 5050 interactions(1-4) and 9988 GB exclusions NBONDS: found 701872 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)=-1235.587 E(kin)=8875.053 temperature=500.407 | | Etotal =-10110.639 grad(E)=34.718 E(BOND)=2723.113 E(ANGL)=2486.901 | | E(DIHE)=3083.967 E(IMPR)=253.266 E(VDW )=360.865 E(ELEC)=-19111.809 | | E(HARM)=0.000 E(CDIH)=18.658 E(NCS )=0.000 E(NOE )=74.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1488.033 E(kin)=8931.209 temperature=503.573 | | Etotal =-10419.242 grad(E)=35.360 E(BOND)=2834.531 E(ANGL)=2422.163 | | E(DIHE)=2905.814 E(IMPR)=251.810 E(VDW )=432.408 E(ELEC)=-19368.907 | | E(HARM)=0.000 E(CDIH)=23.984 E(NCS )=0.000 E(NOE )=78.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1309.468 E(kin)=8903.067 temperature=501.986 | | Etotal =-10212.535 grad(E)=35.624 E(BOND)=2824.698 E(ANGL)=2485.613 | | E(DIHE)=2953.024 E(IMPR)=252.471 E(VDW )=422.598 E(ELEC)=-19250.479 | | E(HARM)=0.000 E(CDIH)=20.452 E(NCS )=0.000 E(NOE )=79.088 | | 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)=98.096 E(kin)=78.397 temperature=4.420 | | Etotal =135.772 grad(E)=0.479 E(BOND)=58.709 E(ANGL)=42.100 | | E(DIHE)=43.781 E(IMPR)=10.590 E(VDW )=31.318 E(ELEC)=60.491 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=9.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1540.269 E(kin)=8882.810 temperature=500.844 | | Etotal =-10423.079 grad(E)=35.375 E(BOND)=2756.993 E(ANGL)=2473.476 | | E(DIHE)=2892.870 E(IMPR)=242.300 E(VDW )=483.488 E(ELEC)=-19357.380 | | E(HARM)=0.000 E(CDIH)=20.035 E(NCS )=0.000 E(NOE )=65.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1511.227 E(kin)=8874.015 temperature=500.348 | | Etotal =-10385.242 grad(E)=35.382 E(BOND)=2798.238 E(ANGL)=2478.161 | | E(DIHE)=2910.363 E(IMPR)=251.810 E(VDW )=446.048 E(ELEC)=-19366.642 | | E(HARM)=0.000 E(CDIH)=18.269 E(NCS )=0.000 E(NOE )=78.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.975 E(kin)=66.100 temperature=3.727 | | Etotal =70.786 grad(E)=0.350 E(BOND)=41.577 E(ANGL)=44.818 | | E(DIHE)=19.499 E(IMPR)=8.835 E(VDW )=21.940 E(ELEC)=27.828 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=6.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1410.347 E(kin)=8888.541 temperature=501.167 | | Etotal =-10298.888 grad(E)=35.503 E(BOND)=2811.468 E(ANGL)=2481.887 | | E(DIHE)=2931.694 E(IMPR)=252.141 E(VDW )=434.323 E(ELEC)=-19308.560 | | E(HARM)=0.000 E(CDIH)=19.360 E(NCS )=0.000 E(NOE )=78.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.128 E(kin)=73.950 temperature=4.170 | | Etotal =138.489 grad(E)=0.437 E(BOND)=52.562 E(ANGL)=43.639 | | E(DIHE)=40.044 E(IMPR)=9.757 E(VDW )=29.472 E(ELEC)=74.768 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=8.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1616.653 E(kin)=8861.355 temperature=499.634 | | Etotal =-10478.008 grad(E)=35.572 E(BOND)=2789.811 E(ANGL)=2451.713 | | E(DIHE)=2872.024 E(IMPR)=255.709 E(VDW )=485.616 E(ELEC)=-19441.579 | | E(HARM)=0.000 E(CDIH)=26.649 E(NCS )=0.000 E(NOE )=82.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1553.361 E(kin)=8878.136 temperature=500.581 | | Etotal =-10431.496 grad(E)=35.303 E(BOND)=2788.139 E(ANGL)=2443.906 | | E(DIHE)=2903.283 E(IMPR)=239.153 E(VDW )=454.056 E(ELEC)=-19359.810 | | E(HARM)=0.000 E(CDIH)=21.861 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.608 E(kin)=57.089 temperature=3.219 | | Etotal =66.545 grad(E)=0.263 E(BOND)=35.097 E(ANGL)=39.079 | | E(DIHE)=15.165 E(IMPR)=6.784 E(VDW )=26.658 E(ELEC)=33.910 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1458.018 E(kin)=8885.073 temperature=500.972 | | Etotal =-10343.091 grad(E)=35.437 E(BOND)=2803.692 E(ANGL)=2469.227 | | E(DIHE)=2922.223 E(IMPR)=247.812 E(VDW )=440.901 E(ELEC)=-19325.644 | | E(HARM)=0.000 E(CDIH)=20.194 E(NCS )=0.000 E(NOE )=78.504 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.001 E(kin)=68.965 temperature=3.888 | | Etotal =134.796 grad(E)=0.399 E(BOND)=48.717 E(ANGL)=45.817 | | E(DIHE)=36.401 E(IMPR)=10.784 E(VDW )=30.041 E(ELEC)=68.511 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=8.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1578.271 E(kin)=8805.299 temperature=496.474 | | Etotal =-10383.569 grad(E)=35.637 E(BOND)=2830.820 E(ANGL)=2510.946 | | E(DIHE)=2884.327 E(IMPR)=231.165 E(VDW )=465.351 E(ELEC)=-19404.828 | | E(HARM)=0.000 E(CDIH)=14.548 E(NCS )=0.000 E(NOE )=84.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1644.786 E(kin)=8861.628 temperature=499.650 | | Etotal =-10506.414 grad(E)=35.163 E(BOND)=2777.345 E(ANGL)=2434.485 | | E(DIHE)=2886.058 E(IMPR)=247.235 E(VDW )=449.673 E(ELEC)=-19407.415 | | E(HARM)=0.000 E(CDIH)=21.783 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)=40.078 E(kin)=62.894 temperature=3.546 | | Etotal =73.985 grad(E)=0.255 E(BOND)=40.665 E(ANGL)=50.906 | | E(DIHE)=9.418 E(IMPR)=6.441 E(VDW )=26.388 E(ELEC)=26.819 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=6.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1504.710 E(kin)=8879.211 temperature=500.641 | | Etotal =-10383.922 grad(E)=35.368 E(BOND)=2797.105 E(ANGL)=2460.541 | | E(DIHE)=2913.182 E(IMPR)=247.667 E(VDW )=443.094 E(ELEC)=-19346.086 | | E(HARM)=0.000 E(CDIH)=20.591 E(NCS )=0.000 E(NOE )=79.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.236 E(kin)=68.258 temperature=3.849 | | Etotal =141.412 grad(E)=0.387 E(BOND)=48.204 E(ANGL)=49.483 | | E(DIHE)=35.513 E(IMPR)=9.882 E(VDW )=29.417 E(ELEC)=70.384 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=8.163 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.03867 0.05255 -0.01291 ang. mom. [amu A/ps] : -61236.24895 -52957.45333 155479.25907 kin. ener. [Kcal/mol] : 1.57256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-1763.048 E(kin)=8508.485 temperature=479.738 | | Etotal =-10271.533 grad(E)=35.194 E(BOND)=2782.855 E(ANGL)=2578.481 | | E(DIHE)=2884.327 E(IMPR)=323.631 E(VDW )=465.351 E(ELEC)=-19404.828 | | E(HARM)=0.000 E(CDIH)=14.548 E(NCS )=0.000 E(NOE )=84.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2257.336 E(kin)=8434.334 temperature=475.557 | | Etotal =-10691.670 grad(E)=34.655 E(BOND)=2700.260 E(ANGL)=2322.137 | | E(DIHE)=2881.151 E(IMPR)=276.101 E(VDW )=377.664 E(ELEC)=-19350.473 | | E(HARM)=0.000 E(CDIH)=26.038 E(NCS )=0.000 E(NOE )=75.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.750 E(kin)=8483.724 temperature=478.342 | | Etotal =-10587.475 grad(E)=34.890 E(BOND)=2723.350 E(ANGL)=2400.621 | | E(DIHE)=2884.758 E(IMPR)=281.976 E(VDW )=380.281 E(ELEC)=-19359.713 | | E(HARM)=0.000 E(CDIH)=19.872 E(NCS )=0.000 E(NOE )=81.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.168 E(kin)=65.368 temperature=3.686 | | Etotal =116.432 grad(E)=0.300 E(BOND)=49.540 E(ANGL)=52.801 | | E(DIHE)=4.799 E(IMPR)=16.689 E(VDW )=60.537 E(ELEC)=40.287 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=10.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2295.430 E(kin)=8455.676 temperature=476.761 | | Etotal =-10751.106 grad(E)=34.726 E(BOND)=2720.988 E(ANGL)=2294.665 | | E(DIHE)=2892.148 E(IMPR)=280.592 E(VDW )=358.453 E(ELEC)=-19384.501 | | E(HARM)=0.000 E(CDIH)=13.729 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2236.043 E(kin)=8430.044 temperature=475.316 | | Etotal =-10666.087 grad(E)=34.777 E(BOND)=2704.026 E(ANGL)=2346.420 | | E(DIHE)=2897.988 E(IMPR)=274.563 E(VDW )=347.134 E(ELEC)=-19331.142 | | E(HARM)=0.000 E(CDIH)=20.981 E(NCS )=0.000 E(NOE )=73.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.412 E(kin)=56.641 temperature=3.194 | | Etotal =65.737 grad(E)=0.259 E(BOND)=46.922 E(ANGL)=33.193 | | E(DIHE)=13.376 E(IMPR)=6.401 E(VDW )=21.241 E(ELEC)=53.882 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=8.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2169.897 E(kin)=8456.884 temperature=476.829 | | Etotal =-10626.781 grad(E)=34.833 E(BOND)=2713.688 E(ANGL)=2373.521 | | E(DIHE)=2891.373 E(IMPR)=278.269 E(VDW )=363.707 E(ELEC)=-19345.428 | | E(HARM)=0.000 E(CDIH)=20.426 E(NCS )=0.000 E(NOE )=77.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.550 E(kin)=66.790 temperature=3.766 | | Etotal =102.391 grad(E)=0.286 E(BOND)=49.207 E(ANGL)=51.762 | | E(DIHE)=12.031 E(IMPR)=13.172 E(VDW )=48.297 E(ELEC)=49.671 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=10.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2426.308 E(kin)=8552.757 temperature=482.235 | | Etotal =-10979.064 grad(E)=34.051 E(BOND)=2612.555 E(ANGL)=2292.195 | | E(DIHE)=2862.284 E(IMPR)=292.810 E(VDW )=435.047 E(ELEC)=-19559.282 | | E(HARM)=0.000 E(CDIH)=15.045 E(NCS )=0.000 E(NOE )=70.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2354.971 E(kin)=8440.864 temperature=475.926 | | Etotal =-10795.835 grad(E)=34.680 E(BOND)=2690.862 E(ANGL)=2327.818 | | E(DIHE)=2875.082 E(IMPR)=282.426 E(VDW )=376.394 E(ELEC)=-19446.769 | | E(HARM)=0.000 E(CDIH)=20.899 E(NCS )=0.000 E(NOE )=77.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.796 E(kin)=50.287 temperature=2.835 | | Etotal =61.348 grad(E)=0.196 E(BOND)=32.766 E(ANGL)=24.803 | | E(DIHE)=10.587 E(IMPR)=11.489 E(VDW )=19.834 E(ELEC)=56.752 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=6.134 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2231.588 E(kin)=8451.544 temperature=476.528 | | Etotal =-10683.133 grad(E)=34.782 E(BOND)=2706.079 E(ANGL)=2358.286 | | E(DIHE)=2885.942 E(IMPR)=279.655 E(VDW )=367.936 E(ELEC)=-19379.208 | | E(HARM)=0.000 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=77.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.277 E(kin)=62.241 temperature=3.509 | | Etotal =120.809 grad(E)=0.269 E(BOND)=45.693 E(ANGL)=49.552 | | E(DIHE)=13.886 E(IMPR)=12.787 E(VDW )=41.497 E(ELEC)=70.715 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=9.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2542.515 E(kin)=8421.095 temperature=474.811 | | Etotal =-10963.610 grad(E)=34.523 E(BOND)=2692.757 E(ANGL)=2302.198 | | E(DIHE)=2912.282 E(IMPR)=271.145 E(VDW )=451.441 E(ELEC)=-19689.011 | | E(HARM)=0.000 E(CDIH)=24.005 E(NCS )=0.000 E(NOE )=71.573 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2481.641 E(kin)=8437.815 temperature=475.754 | | Etotal =-10919.455 grad(E)=34.538 E(BOND)=2679.428 E(ANGL)=2337.896 | | E(DIHE)=2905.624 E(IMPR)=276.603 E(VDW )=450.085 E(ELEC)=-19659.332 | | E(HARM)=0.000 E(CDIH)=17.315 E(NCS )=0.000 E(NOE )=72.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.302 E(kin)=52.773 temperature=2.976 | | Etotal =62.818 grad(E)=0.324 E(BOND)=42.528 E(ANGL)=41.580 | | E(DIHE)=18.065 E(IMPR)=7.230 E(VDW )=21.884 E(ELEC)=66.521 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=6.621 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2294.101 E(kin)=8448.112 temperature=476.334 | | Etotal =-10742.213 grad(E)=34.721 E(BOND)=2699.417 E(ANGL)=2353.189 | | E(DIHE)=2890.863 E(IMPR)=278.892 E(VDW )=388.473 E(ELEC)=-19449.239 | | E(HARM)=0.000 E(CDIH)=19.767 E(NCS )=0.000 E(NOE )=76.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.079 E(kin)=60.308 temperature=3.400 | | Etotal =149.680 grad(E)=0.303 E(BOND)=46.381 E(ANGL)=48.495 | | E(DIHE)=17.287 E(IMPR)=11.723 E(VDW )=51.735 E(ELEC)=139.892 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=8.736 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.04318 -0.00932 -0.01156 ang. mom. [amu A/ps] : -58400.42464 -94687.96071 505242.40951 kin. ener. [Kcal/mol] : 0.74125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-2843.545 E(kin)=7997.984 temperature=450.954 | | Etotal =-10841.528 grad(E)=34.123 E(BOND)=2644.845 E(ANGL)=2363.733 | | E(DIHE)=2912.282 E(IMPR)=379.603 E(VDW )=451.441 E(ELEC)=-19689.011 | | E(HARM)=0.000 E(CDIH)=24.005 E(NCS )=0.000 E(NOE )=71.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3251.476 E(kin)=8015.023 temperature=451.915 | | Etotal =-11266.499 grad(E)=33.855 E(BOND)=2635.014 E(ANGL)=2202.702 | | E(DIHE)=2854.827 E(IMPR)=313.343 E(VDW )=377.070 E(ELEC)=-19734.563 | | E(HARM)=0.000 E(CDIH)=22.453 E(NCS )=0.000 E(NOE )=62.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3103.761 E(kin)=8032.703 temperature=452.912 | | Etotal =-11136.464 grad(E)=33.791 E(BOND)=2635.312 E(ANGL)=2257.399 | | E(DIHE)=2881.644 E(IMPR)=328.785 E(VDW )=397.217 E(ELEC)=-19729.397 | | E(HARM)=0.000 E(CDIH)=19.677 E(NCS )=0.000 E(NOE )=72.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.100 E(kin)=46.202 temperature=2.605 | | Etotal =113.655 grad(E)=0.225 E(BOND)=45.978 E(ANGL)=35.460 | | E(DIHE)=14.283 E(IMPR)=15.553 E(VDW )=27.435 E(ELEC)=24.128 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3279.491 E(kin)=7978.795 temperature=449.873 | | Etotal =-11258.286 grad(E)=33.671 E(BOND)=2642.065 E(ANGL)=2173.571 | | E(DIHE)=2885.100 E(IMPR)=303.588 E(VDW )=498.107 E(ELEC)=-19855.936 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=80.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3291.545 E(kin)=7982.931 temperature=450.106 | | Etotal =-11274.477 grad(E)=33.639 E(BOND)=2619.888 E(ANGL)=2179.092 | | E(DIHE)=2882.300 E(IMPR)=305.551 E(VDW )=436.131 E(ELEC)=-19787.535 | | E(HARM)=0.000 E(CDIH)=17.745 E(NCS )=0.000 E(NOE )=72.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.583 E(kin)=47.199 temperature=2.661 | | Etotal =48.783 grad(E)=0.246 E(BOND)=37.339 E(ANGL)=30.567 | | E(DIHE)=9.108 E(IMPR)=3.928 E(VDW )=47.010 E(ELEC)=39.095 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=6.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3197.653 E(kin)=8007.817 temperature=451.509 | | Etotal =-11205.470 grad(E)=33.715 E(BOND)=2627.600 E(ANGL)=2218.246 | | E(DIHE)=2881.972 E(IMPR)=317.168 E(VDW )=416.674 E(ELEC)=-19758.466 | | E(HARM)=0.000 E(CDIH)=18.711 E(NCS )=0.000 E(NOE )=72.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.332 E(kin)=52.919 temperature=2.984 | | Etotal =111.402 grad(E)=0.248 E(BOND)=42.586 E(ANGL)=51.272 | | E(DIHE)=11.983 E(IMPR)=16.237 E(VDW )=43.127 E(ELEC)=43.592 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=5.064 | | 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 702850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3468.603 E(kin)=7996.812 temperature=450.888 | | Etotal =-11465.415 grad(E)=33.221 E(BOND)=2583.944 E(ANGL)=2231.831 | | E(DIHE)=2893.953 E(IMPR)=291.831 E(VDW )=537.051 E(ELEC)=-20085.896 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=68.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3368.287 E(kin)=8003.778 temperature=451.281 | | Etotal =-11372.066 grad(E)=33.571 E(BOND)=2624.990 E(ANGL)=2189.176 | | E(DIHE)=2887.072 E(IMPR)=301.779 E(VDW )=508.701 E(ELEC)=-19974.130 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=74.850 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.840 E(kin)=30.295 temperature=1.708 | | Etotal =60.032 grad(E)=0.153 E(BOND)=29.486 E(ANGL)=37.119 | | E(DIHE)=8.190 E(IMPR)=10.353 E(VDW )=17.194 E(ELEC)=63.013 | | E(HARM)=0.000 E(CDIH)=4.399 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 150 steps ----------------------------- | E(kin)+E(total)=-3254.531 E(kin)=8006.471 temperature=451.433 | | Etotal =-11261.002 grad(E)=33.667 E(BOND)=2626.730 E(ANGL)=2208.556 | | E(DIHE)=2883.672 E(IMPR)=312.038 E(VDW )=447.350 E(ELEC)=-19830.354 | | E(HARM)=0.000 E(CDIH)=17.640 E(NCS )=0.000 E(NOE )=73.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.114 E(kin)=46.653 temperature=2.630 | | Etotal =125.070 grad(E)=0.231 E(BOND)=38.734 E(ANGL)=48.986 | | E(DIHE)=11.129 E(IMPR)=16.251 E(VDW )=56.749 E(ELEC)=113.693 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=5.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3511.721 E(kin)=7926.898 temperature=446.946 | | Etotal =-11438.620 grad(E)=33.526 E(BOND)=2614.491 E(ANGL)=2199.986 | | E(DIHE)=2881.782 E(IMPR)=293.153 E(VDW )=518.694 E(ELEC)=-20045.799 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=87.603 | | 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)=-3510.893 E(kin)=7985.911 temperature=450.274 | | Etotal =-11496.804 grad(E)=33.437 E(BOND)=2617.034 E(ANGL)=2150.841 | | E(DIHE)=2887.628 E(IMPR)=304.481 E(VDW )=532.496 E(ELEC)=-20074.901 | | E(HARM)=0.000 E(CDIH)=19.060 E(NCS )=0.000 E(NOE )=66.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.800 E(kin)=45.230 temperature=2.550 | | Etotal =46.051 grad(E)=0.208 E(BOND)=32.270 E(ANGL)=32.823 | | E(DIHE)=7.541 E(IMPR)=9.696 E(VDW )=36.272 E(ELEC)=24.227 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=9.043 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3318.622 E(kin)=8001.331 temperature=451.143 | | Etotal =-11319.952 grad(E)=33.609 E(BOND)=2624.306 E(ANGL)=2194.127 | | E(DIHE)=2884.661 E(IMPR)=310.149 E(VDW )=468.636 E(ELEC)=-19891.491 | | E(HARM)=0.000 E(CDIH)=17.995 E(NCS )=0.000 E(NOE )=71.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.694 E(kin)=47.150 temperature=2.658 | | Etotal =150.624 grad(E)=0.246 E(BOND)=37.460 E(ANGL)=51.900 | | E(DIHE)=10.490 E(IMPR)=15.241 E(VDW )=64.059 E(ELEC)=145.102 | | E(HARM)=0.000 E(CDIH)=4.828 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.02296 0.03263 0.03346 ang. mom. [amu A/ps] : 53057.75345-204533.42228 247277.67803 kin. ener. [Kcal/mol] : 0.96396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-3724.988 E(kin)=7582.391 temperature=427.522 | | Etotal =-11307.379 grad(E)=33.203 E(BOND)=2569.164 E(ANGL)=2259.292 | | E(DIHE)=2881.782 E(IMPR)=410.415 E(VDW )=518.694 E(ELEC)=-20045.799 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=87.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4250.596 E(kin)=7607.518 temperature=428.939 | | Etotal =-11858.114 grad(E)=32.576 E(BOND)=2473.012 E(ANGL)=2053.755 | | E(DIHE)=2884.323 E(IMPR)=307.387 E(VDW )=517.428 E(ELEC)=-20166.897 | | E(HARM)=0.000 E(CDIH)=16.447 E(NCS )=0.000 E(NOE )=56.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4092.994 E(kin)=7603.027 temperature=428.685 | | Etotal =-11696.021 grad(E)=32.757 E(BOND)=2525.503 E(ANGL)=2090.565 | | E(DIHE)=2887.375 E(IMPR)=346.398 E(VDW )=514.573 E(ELEC)=-20143.889 | | E(HARM)=0.000 E(CDIH)=16.490 E(NCS )=0.000 E(NOE )=66.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.072 E(kin)=56.350 temperature=3.177 | | Etotal =138.643 grad(E)=0.227 E(BOND)=36.022 E(ANGL)=60.178 | | E(DIHE)=8.180 E(IMPR)=24.515 E(VDW )=19.281 E(ELEC)=40.142 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=11.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4353.748 E(kin)=7570.611 temperature=426.858 | | Etotal =-11924.359 grad(E)=31.983 E(BOND)=2461.185 E(ANGL)=2042.033 | | E(DIHE)=2892.499 E(IMPR)=329.358 E(VDW )=504.189 E(ELEC)=-20234.989 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=70.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4337.391 E(kin)=7547.924 temperature=425.579 | | Etotal =-11885.315 grad(E)=32.489 E(BOND)=2482.612 E(ANGL)=2053.539 | | E(DIHE)=2896.029 E(IMPR)=325.584 E(VDW )=531.224 E(ELEC)=-20262.968 | | E(HARM)=0.000 E(CDIH)=15.806 E(NCS )=0.000 E(NOE )=72.859 | | 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)=37.980 E(kin)=48.074 temperature=2.711 | | Etotal =55.052 grad(E)=0.314 E(BOND)=35.143 E(ANGL)=39.551 | | E(DIHE)=12.982 E(IMPR)=12.313 E(VDW )=50.210 E(ELEC)=57.516 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4215.192 E(kin)=7575.476 temperature=427.132 | | Etotal =-11790.668 grad(E)=32.623 E(BOND)=2504.058 E(ANGL)=2072.052 | | E(DIHE)=2891.702 E(IMPR)=335.991 E(VDW )=522.898 E(ELEC)=-20203.429 | | E(HARM)=0.000 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=69.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.512 E(kin)=59.180 temperature=3.337 | | Etotal =141.720 grad(E)=0.305 E(BOND)=41.548 E(ANGL)=54.181 | | E(DIHE)=11.681 E(IMPR)=22.013 E(VDW )=38.932 E(ELEC)=77.490 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=9.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4429.978 E(kin)=7559.246 temperature=426.217 | | Etotal =-11989.224 grad(E)=32.242 E(BOND)=2465.899 E(ANGL)=2028.350 | | E(DIHE)=2865.298 E(IMPR)=300.977 E(VDW )=478.199 E(ELEC)=-20220.480 | | E(HARM)=0.000 E(CDIH)=17.073 E(NCS )=0.000 E(NOE )=75.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4406.306 E(kin)=7547.602 temperature=425.560 | | Etotal =-11953.908 grad(E)=32.372 E(BOND)=2467.882 E(ANGL)=2038.358 | | E(DIHE)=2877.245 E(IMPR)=316.970 E(VDW )=512.674 E(ELEC)=-20260.836 | | E(HARM)=0.000 E(CDIH)=18.123 E(NCS )=0.000 E(NOE )=75.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.700 E(kin)=38.030 temperature=2.144 | | Etotal =39.128 grad(E)=0.253 E(BOND)=34.397 E(ANGL)=30.823 | | E(DIHE)=9.068 E(IMPR)=8.863 E(VDW )=13.917 E(ELEC)=15.339 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=4.469 | | 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)=-4278.897 E(kin)=7566.184 temperature=426.608 | | Etotal =-11845.081 grad(E)=32.539 E(BOND)=2491.999 E(ANGL)=2060.821 | | E(DIHE)=2886.883 E(IMPR)=329.650 E(VDW )=519.490 E(ELEC)=-20222.565 | | E(HARM)=0.000 E(CDIH)=16.807 E(NCS )=0.000 E(NOE )=71.833 | | 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)=169.778 E(kin)=54.677 temperature=3.083 | | Etotal =140.789 grad(E)=0.312 E(BOND)=42.849 E(ANGL)=50.260 | | E(DIHE)=12.838 E(IMPR)=20.728 E(VDW )=33.140 E(ELEC)=69.383 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=8.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4408.032 E(kin)=7552.174 temperature=425.818 | | Etotal =-11960.206 grad(E)=32.100 E(BOND)=2433.714 E(ANGL)=2045.940 | | E(DIHE)=2882.994 E(IMPR)=326.436 E(VDW )=543.204 E(ELEC)=-20270.389 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=61.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4404.957 E(kin)=7534.710 temperature=424.833 | | Etotal =-11939.667 grad(E)=32.354 E(BOND)=2467.428 E(ANGL)=2076.268 | | E(DIHE)=2881.023 E(IMPR)=322.245 E(VDW )=468.751 E(ELEC)=-20246.171 | | E(HARM)=0.000 E(CDIH)=17.536 E(NCS )=0.000 E(NOE )=73.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.310 E(kin)=24.406 temperature=1.376 | | Etotal =23.839 grad(E)=0.147 E(BOND)=29.340 E(ANGL)=27.211 | | E(DIHE)=10.649 E(IMPR)=6.355 E(VDW )=31.630 E(ELEC)=30.806 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=7.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4310.412 E(kin)=7558.316 temperature=426.164 | | Etotal =-11868.728 grad(E)=32.493 E(BOND)=2485.856 E(ANGL)=2064.683 | | E(DIHE)=2885.418 E(IMPR)=327.799 E(VDW )=506.805 E(ELEC)=-20228.466 | | E(HARM)=0.000 E(CDIH)=16.989 E(NCS )=0.000 E(NOE )=72.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.906 E(kin)=50.763 temperature=2.862 | | Etotal =129.173 grad(E)=0.291 E(BOND)=41.297 E(ANGL)=46.091 | | E(DIHE)=12.586 E(IMPR)=18.510 E(VDW )=39.453 E(ELEC)=62.866 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=8.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.00494 -0.02571 -0.02641 ang. mom. [amu A/ps] : -87191.54125-303717.28234-180658.15880 kin. ener. [Kcal/mol] : 0.49162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-4841.574 E(kin)=6972.215 temperature=393.118 | | Etotal =-11813.788 grad(E)=31.912 E(BOND)=2396.286 E(ANGL)=2099.210 | | E(DIHE)=2882.994 E(IMPR)=457.011 E(VDW )=543.204 E(ELEC)=-20270.389 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=61.872 | | 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 707250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5181.603 E(kin)=7067.069 temperature=398.466 | | Etotal =-12248.673 grad(E)=31.274 E(BOND)=2405.687 E(ANGL)=1963.979 | | E(DIHE)=2868.014 E(IMPR)=352.879 E(VDW )=661.031 E(ELEC)=-20592.929 | | E(HARM)=0.000 E(CDIH)=16.056 E(NCS )=0.000 E(NOE )=76.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5032.539 E(kin)=7137.163 temperature=402.418 | | Etotal =-12169.702 grad(E)=31.395 E(BOND)=2384.395 E(ANGL)=1994.497 | | E(DIHE)=2888.884 E(IMPR)=361.945 E(VDW )=574.197 E(ELEC)=-20461.348 | | E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=69.691 | | 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 50 steps ----------------------- | E(kin)+E(total)=126.536 E(kin)=47.043 temperature=2.652 | | Etotal =120.126 grad(E)=0.217 E(BOND)=38.394 E(ANGL)=31.798 | | E(DIHE)=18.786 E(IMPR)=17.126 E(VDW )=29.809 E(ELEC)=77.103 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=6.480 | | 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 708685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5301.776 E(kin)=7096.249 temperature=400.112 | | Etotal =-12398.026 grad(E)=31.030 E(BOND)=2383.715 E(ANGL)=1926.516 | | E(DIHE)=2883.325 E(IMPR)=355.241 E(VDW )=583.871 E(ELEC)=-20619.151 | | E(HARM)=0.000 E(CDIH)=14.870 E(NCS )=0.000 E(NOE )=73.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5249.727 E(kin)=7109.822 temperature=400.877 | | Etotal =-12359.549 grad(E)=31.107 E(BOND)=2347.138 E(ANGL)=1935.552 | | E(DIHE)=2868.337 E(IMPR)=340.815 E(VDW )=633.532 E(ELEC)=-20576.105 | | E(HARM)=0.000 E(CDIH)=18.468 E(NCS )=0.000 E(NOE )=72.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.381 E(kin)=29.988 temperature=1.691 | | Etotal =36.528 grad(E)=0.128 E(BOND)=28.749 E(ANGL)=24.869 | | E(DIHE)=9.358 E(IMPR)=8.483 E(VDW )=24.397 E(ELEC)=25.697 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=4.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5141.133 E(kin)=7123.493 temperature=401.648 | | Etotal =-12264.626 grad(E)=31.251 E(BOND)=2365.767 E(ANGL)=1965.024 | | E(DIHE)=2878.611 E(IMPR)=351.380 E(VDW )=603.864 E(ELEC)=-20518.726 | | E(HARM)=0.000 E(CDIH)=18.253 E(NCS )=0.000 E(NOE )=71.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.557 E(kin)=41.750 temperature=2.354 | | Etotal =129.972 grad(E)=0.229 E(BOND)=38.695 E(ANGL)=41.029 | | E(DIHE)=18.050 E(IMPR)=17.153 E(VDW )=40.275 E(ELEC)=81.209 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=5.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5373.023 E(kin)=7090.671 temperature=399.797 | | Etotal =-12463.695 grad(E)=30.698 E(BOND)=2329.286 E(ANGL)=1973.784 | | E(DIHE)=2884.429 E(IMPR)=342.504 E(VDW )=531.750 E(ELEC)=-20610.904 | | E(HARM)=0.000 E(CDIH)=23.766 E(NCS )=0.000 E(NOE )=61.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5349.414 E(kin)=7102.425 temperature=400.460 | | Etotal =-12451.839 grad(E)=30.944 E(BOND)=2330.965 E(ANGL)=1953.870 | | E(DIHE)=2883.137 E(IMPR)=340.264 E(VDW )=550.286 E(ELEC)=-20595.629 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=68.471 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.246 E(kin)=36.823 temperature=2.076 | | Etotal =37.003 grad(E)=0.116 E(BOND)=38.556 E(ANGL)=32.262 | | E(DIHE)=4.933 E(IMPR)=10.917 E(VDW )=24.372 E(ELEC)=32.151 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=3.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5210.560 E(kin)=7116.470 temperature=401.252 | | Etotal =-12327.030 grad(E)=31.149 E(BOND)=2354.166 E(ANGL)=1961.306 | | E(DIHE)=2880.119 E(IMPR)=347.675 E(VDW )=586.005 E(ELEC)=-20544.361 | | E(HARM)=0.000 E(CDIH)=17.768 E(NCS )=0.000 E(NOE )=70.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.920 E(kin)=41.384 temperature=2.333 | | Etotal =139.667 grad(E)=0.246 E(BOND)=41.987 E(ANGL)=38.689 | | E(DIHE)=15.161 E(IMPR)=16.228 E(VDW )=43.787 E(ELEC)=77.817 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=5.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5376.808 E(kin)=7070.416 temperature=398.655 | | Etotal =-12447.224 grad(E)=30.944 E(BOND)=2342.422 E(ANGL)=1955.086 | | E(DIHE)=2861.817 E(IMPR)=344.984 E(VDW )=643.487 E(ELEC)=-20677.373 | | E(HARM)=0.000 E(CDIH)=12.680 E(NCS )=0.000 E(NOE )=69.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5424.942 E(kin)=7094.938 temperature=400.038 | | Etotal =-12519.880 grad(E)=30.757 E(BOND)=2312.988 E(ANGL)=1921.344 | | E(DIHE)=2882.785 E(IMPR)=338.241 E(VDW )=601.978 E(ELEC)=-20663.098 | | E(HARM)=0.000 E(CDIH)=16.746 E(NCS )=0.000 E(NOE )=69.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.480 E(kin)=51.162 temperature=2.885 | | Etotal =57.972 grad(E)=0.291 E(BOND)=43.415 E(ANGL)=30.065 | | E(DIHE)=9.327 E(IMPR)=8.795 E(VDW )=39.719 E(ELEC)=55.826 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=6.831 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5264.155 E(kin)=7111.087 temperature=400.948 | | Etotal =-12375.242 grad(E)=31.051 E(BOND)=2343.871 E(ANGL)=1951.316 | | E(DIHE)=2880.786 E(IMPR)=345.316 E(VDW )=589.998 E(ELEC)=-20574.045 | | E(HARM)=0.000 E(CDIH)=17.512 E(NCS )=0.000 E(NOE )=70.003 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.644 E(kin)=45.009 temperature=2.538 | | Etotal =149.812 grad(E)=0.309 E(BOND)=45.949 E(ANGL)=40.596 | | E(DIHE)=13.981 E(IMPR)=15.282 E(VDW )=43.361 E(ELEC)=89.242 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=5.833 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.02302 -0.00011 -0.00593 ang. mom. [amu A/ps] : -82232.94038 -50917.31189 119823.09096 kin. ener. [Kcal/mol] : 0.20097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-5602.030 E(kin)=6691.340 temperature=377.281 | | Etotal =-12293.370 grad(E)=30.804 E(BOND)=2305.263 E(ANGL)=2008.105 | | E(DIHE)=2861.817 E(IMPR)=482.978 E(VDW )=643.487 E(ELEC)=-20677.373 | | E(HARM)=0.000 E(CDIH)=12.680 E(NCS )=0.000 E(NOE )=69.673 | | 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 717033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6362.537 E(kin)=6679.965 temperature=376.640 | | Etotal =-13042.502 grad(E)=29.666 E(BOND)=2176.183 E(ANGL)=1850.674 | | E(DIHE)=2885.143 E(IMPR)=344.648 E(VDW )=578.813 E(ELEC)=-20969.503 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=76.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6074.387 E(kin)=6743.713 temperature=380.234 | | Etotal =-12818.101 grad(E)=30.146 E(BOND)=2238.136 E(ANGL)=1840.085 | | E(DIHE)=2881.482 E(IMPR)=383.199 E(VDW )=588.129 E(ELEC)=-20838.552 | | E(HARM)=0.000 E(CDIH)=13.599 E(NCS )=0.000 E(NOE )=75.822 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.464 E(kin)=67.835 temperature=3.825 | | Etotal =181.322 grad(E)=0.327 E(BOND)=50.624 E(ANGL)=46.281 | | E(DIHE)=9.830 E(IMPR)=26.664 E(VDW )=19.967 E(ELEC)=89.983 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6400.416 E(kin)=6657.639 temperature=375.381 | | Etotal =-13058.054 grad(E)=30.065 E(BOND)=2228.400 E(ANGL)=1867.272 | | E(DIHE)=2853.539 E(IMPR)=351.566 E(VDW )=508.969 E(ELEC)=-20977.301 | | E(HARM)=0.000 E(CDIH)=16.894 E(NCS )=0.000 E(NOE )=92.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6397.927 E(kin)=6655.448 temperature=375.258 | | Etotal =-13053.375 grad(E)=29.890 E(BOND)=2210.072 E(ANGL)=1808.694 | | E(DIHE)=2864.359 E(IMPR)=355.184 E(VDW )=548.922 E(ELEC)=-20932.673 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=75.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.434 E(kin)=47.862 temperature=2.699 | | Etotal =49.235 grad(E)=0.181 E(BOND)=43.315 E(ANGL)=30.825 | | E(DIHE)=10.486 E(IMPR)=7.986 E(VDW )=39.250 E(ELEC)=39.214 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=8.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6236.157 E(kin)=6699.581 temperature=377.746 | | Etotal =-12935.738 grad(E)=30.018 E(BOND)=2224.104 E(ANGL)=1824.390 | | E(DIHE)=2872.920 E(IMPR)=369.191 E(VDW )=568.526 E(ELEC)=-20885.613 | | E(HARM)=0.000 E(CDIH)=14.954 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.460 E(kin)=73.443 temperature=4.141 | | Etotal =177.452 grad(E)=0.294 E(BOND)=49.157 E(ANGL)=42.337 | | E(DIHE)=13.289 E(IMPR)=24.157 E(VDW )=36.796 E(ELEC)=83.857 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=6.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6569.524 E(kin)=6661.554 temperature=375.602 | | Etotal =-13231.078 grad(E)=29.545 E(BOND)=2179.440 E(ANGL)=1812.063 | | E(DIHE)=2868.677 E(IMPR)=354.625 E(VDW )=603.476 E(ELEC)=-21142.823 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=77.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6537.735 E(kin)=6671.035 temperature=376.136 | | Etotal =-13208.771 grad(E)=29.712 E(BOND)=2192.188 E(ANGL)=1794.139 | | E(DIHE)=2863.134 E(IMPR)=359.258 E(VDW )=611.439 E(ELEC)=-21123.487 | | E(HARM)=0.000 E(CDIH)=14.800 E(NCS )=0.000 E(NOE )=79.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.552 E(kin)=36.898 temperature=2.080 | | Etotal =51.879 grad(E)=0.154 E(BOND)=44.153 E(ANGL)=30.266 | | E(DIHE)=12.221 E(IMPR)=12.429 E(VDW )=41.586 E(ELEC)=61.656 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=8.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6336.683 E(kin)=6690.066 temperature=377.209 | | Etotal =-13026.749 grad(E)=29.916 E(BOND)=2213.465 E(ANGL)=1814.306 | | E(DIHE)=2869.658 E(IMPR)=365.880 E(VDW )=582.830 E(ELEC)=-20964.904 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=77.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.653 E(kin)=65.044 temperature=3.667 | | Etotal =196.102 grad(E)=0.294 E(BOND)=49.871 E(ANGL)=41.275 | | E(DIHE)=13.740 E(IMPR)=21.505 E(VDW )=43.455 E(ELEC)=136.123 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=7.535 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6558.688 E(kin)=6621.836 temperature=373.362 | | Etotal =-13180.524 grad(E)=29.982 E(BOND)=2235.387 E(ANGL)=1794.122 | | E(DIHE)=2879.815 E(IMPR)=351.638 E(VDW )=739.515 E(ELEC)=-21278.275 | | E(HARM)=0.000 E(CDIH)=20.440 E(NCS )=0.000 E(NOE )=76.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6545.185 E(kin)=6649.867 temperature=374.943 | | Etotal =-13195.052 grad(E)=29.713 E(BOND)=2202.234 E(ANGL)=1805.853 | | E(DIHE)=2889.381 E(IMPR)=352.504 E(VDW )=694.487 E(ELEC)=-21227.498 | | E(HARM)=0.000 E(CDIH)=17.153 E(NCS )=0.000 E(NOE )=70.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.531 E(kin)=31.802 temperature=1.793 | | Etotal =33.083 grad(E)=0.134 E(BOND)=32.888 E(ANGL)=24.418 | | E(DIHE)=13.002 E(IMPR)=8.389 E(VDW )=45.624 E(ELEC)=62.439 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=8.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6388.809 E(kin)=6680.016 temperature=376.643 | | Etotal =-13068.825 grad(E)=29.865 E(BOND)=2210.658 E(ANGL)=1812.193 | | E(DIHE)=2874.589 E(IMPR)=362.536 E(VDW )=610.744 E(ELEC)=-21030.552 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=75.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=222.541 E(kin)=61.065 temperature=3.443 | | Etotal =185.545 grad(E)=0.278 E(BOND)=46.469 E(ANGL)=37.950 | | E(DIHE)=16.025 E(IMPR)=19.950 E(VDW )=65.378 E(ELEC)=166.736 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=8.201 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.00956 0.05803 0.02703 ang. mom. [amu A/ps] : -16634.42795 123234.13318 27276.17596 kin. ener. [Kcal/mol] : 1.48967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-6860.242 E(kin)=6166.031 temperature=347.662 | | Etotal =-13026.273 grad(E)=29.895 E(BOND)=2197.812 E(ANGL)=1845.294 | | E(DIHE)=2879.815 E(IMPR)=492.293 E(VDW )=739.515 E(ELEC)=-21278.275 | | E(HARM)=0.000 E(CDIH)=20.440 E(NCS )=0.000 E(NOE )=76.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7418.166 E(kin)=6221.950 temperature=350.815 | | Etotal =-13640.116 grad(E)=29.174 E(BOND)=2169.561 E(ANGL)=1722.898 | | E(DIHE)=2859.783 E(IMPR)=334.069 E(VDW )=660.823 E(ELEC)=-21488.705 | | E(HARM)=0.000 E(CDIH)=15.750 E(NCS )=0.000 E(NOE )=85.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7190.613 E(kin)=6278.311 temperature=353.993 | | Etotal =-13468.924 grad(E)=29.210 E(BOND)=2163.751 E(ANGL)=1722.783 | | E(DIHE)=2877.428 E(IMPR)=363.704 E(VDW )=708.387 E(ELEC)=-21394.760 | | E(HARM)=0.000 E(CDIH)=16.183 E(NCS )=0.000 E(NOE )=73.601 | | 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)=164.626 E(kin)=60.329 temperature=3.402 | | Etotal =148.966 grad(E)=0.301 E(BOND)=41.123 E(ANGL)=34.137 | | E(DIHE)=8.871 E(IMPR)=38.398 E(VDW )=39.989 E(ELEC)=83.442 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7563.309 E(kin)=6194.909 temperature=349.291 | | Etotal =-13758.218 grad(E)=28.765 E(BOND)=2182.474 E(ANGL)=1676.275 | | E(DIHE)=2867.641 E(IMPR)=352.299 E(VDW )=697.261 E(ELEC)=-21614.037 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=68.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7505.821 E(kin)=6222.809 temperature=350.864 | | Etotal =-13728.629 grad(E)=28.865 E(BOND)=2132.368 E(ANGL)=1686.523 | | E(DIHE)=2868.869 E(IMPR)=342.955 E(VDW )=667.746 E(ELEC)=-21516.054 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=74.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.937 E(kin)=42.315 temperature=2.386 | | Etotal =56.437 grad(E)=0.275 E(BOND)=43.902 E(ANGL)=27.834 | | E(DIHE)=7.566 E(IMPR)=9.734 E(VDW )=34.855 E(ELEC)=87.417 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=6.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7348.217 E(kin)=6250.560 temperature=352.429 | | Etotal =-13598.777 grad(E)=29.037 E(BOND)=2148.060 E(ANGL)=1704.653 | | E(DIHE)=2873.149 E(IMPR)=353.330 E(VDW )=688.066 E(ELEC)=-21455.407 | | E(HARM)=0.000 E(CDIH)=15.525 E(NCS )=0.000 E(NOE )=73.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.272 E(kin)=59.035 temperature=3.329 | | Etotal =171.901 grad(E)=0.336 E(BOND)=45.337 E(ANGL)=36.038 | | E(DIHE)=9.289 E(IMPR)=29.869 E(VDW )=42.661 E(ELEC)=104.787 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=7.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7662.884 E(kin)=6211.688 temperature=350.237 | | Etotal =-13874.572 grad(E)=28.462 E(BOND)=2125.252 E(ANGL)=1639.579 | | E(DIHE)=2881.489 E(IMPR)=311.057 E(VDW )=798.204 E(ELEC)=-21721.570 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=79.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7613.768 E(kin)=6220.657 temperature=350.743 | | Etotal =-13834.425 grad(E)=28.699 E(BOND)=2118.274 E(ANGL)=1678.514 | | E(DIHE)=2877.717 E(IMPR)=332.532 E(VDW )=750.743 E(ELEC)=-21674.630 | | E(HARM)=0.000 E(CDIH)=12.362 E(NCS )=0.000 E(NOE )=70.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.704 E(kin)=35.624 temperature=2.009 | | Etotal =49.236 grad(E)=0.245 E(BOND)=32.264 E(ANGL)=27.239 | | E(DIHE)=8.158 E(IMPR)=17.729 E(VDW )=39.911 E(ELEC)=55.041 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7436.734 E(kin)=6240.592 temperature=351.867 | | Etotal =-13677.326 grad(E)=28.925 E(BOND)=2138.131 E(ANGL)=1695.940 | | E(DIHE)=2874.671 E(IMPR)=346.397 E(VDW )=708.959 E(ELEC)=-21528.481 | | E(HARM)=0.000 E(CDIH)=14.471 E(NCS )=0.000 E(NOE )=72.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.736 E(kin)=54.270 temperature=3.060 | | Etotal =181.240 grad(E)=0.347 E(BOND)=43.754 E(ANGL)=35.566 | | E(DIHE)=9.184 E(IMPR)=28.208 E(VDW )=51.159 E(ELEC)=137.876 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=6.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7713.777 E(kin)=6224.050 temperature=350.934 | | Etotal =-13937.826 grad(E)=28.228 E(BOND)=2122.655 E(ANGL)=1620.720 | | E(DIHE)=2887.563 E(IMPR)=320.542 E(VDW )=828.403 E(ELEC)=-21800.788 | | E(HARM)=0.000 E(CDIH)=9.303 E(NCS )=0.000 E(NOE )=73.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7687.097 E(kin)=6212.921 temperature=350.306 | | Etotal =-13900.018 grad(E)=28.606 E(BOND)=2113.063 E(ANGL)=1653.473 | | E(DIHE)=2880.950 E(IMPR)=326.029 E(VDW )=830.190 E(ELEC)=-21793.207 | | E(HARM)=0.000 E(CDIH)=11.843 E(NCS )=0.000 E(NOE )=77.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.921 E(kin)=50.426 temperature=2.843 | | Etotal =52.403 grad(E)=0.300 E(BOND)=33.465 E(ANGL)=39.437 | | E(DIHE)=4.919 E(IMPR)=13.177 E(VDW )=29.491 E(ELEC)=41.344 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=6.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7499.325 E(kin)=6233.675 temperature=351.476 | | Etotal =-13732.999 grad(E)=28.845 E(BOND)=2131.864 E(ANGL)=1685.323 | | E(DIHE)=2876.241 E(IMPR)=341.305 E(VDW )=739.267 E(ELEC)=-21594.663 | | E(HARM)=0.000 E(CDIH)=13.814 E(NCS )=0.000 E(NOE )=73.850 | | 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 200 steps ----------------------- | E(kin)+E(total)=208.850 E(kin)=54.664 temperature=3.082 | | Etotal =186.067 grad(E)=0.363 E(BOND)=42.821 E(ANGL)=40.935 | | E(DIHE)=8.758 E(IMPR)=26.795 E(VDW )=70.257 E(ELEC)=166.807 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=7.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.00962 -0.01436 0.00702 ang. mom. [amu A/ps] :-187932.30704 7380.47914 117310.79163 kin. ener. [Kcal/mol] : 0.12377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-8064.304 E(kin)=5733.748 temperature=323.289 | | Etotal =-13798.052 grad(E)=28.254 E(BOND)=2087.555 E(ANGL)=1667.378 | | E(DIHE)=2887.563 E(IMPR)=448.758 E(VDW )=828.403 E(ELEC)=-21800.788 | | E(HARM)=0.000 E(CDIH)=9.303 E(NCS )=0.000 E(NOE )=73.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8422.229 E(kin)=5782.603 temperature=326.043 | | Etotal =-14204.832 grad(E)=27.830 E(BOND)=2050.729 E(ANGL)=1577.142 | | E(DIHE)=2873.256 E(IMPR)=318.963 E(VDW )=772.150 E(ELEC)=-21891.148 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=80.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8292.966 E(kin)=5808.634 temperature=327.511 | | Etotal =-14101.600 grad(E)=28.157 E(BOND)=2050.502 E(ANGL)=1626.545 | | E(DIHE)=2886.980 E(IMPR)=332.869 E(VDW )=800.100 E(ELEC)=-21885.645 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=72.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.772 E(kin)=57.304 temperature=3.231 | | Etotal =110.846 grad(E)=0.315 E(BOND)=29.492 E(ANGL)=43.529 | | E(DIHE)=7.023 E(IMPR)=31.902 E(VDW )=40.180 E(ELEC)=70.600 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=8.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8537.286 E(kin)=5741.139 temperature=323.706 | | Etotal =-14278.425 grad(E)=27.968 E(BOND)=2089.137 E(ANGL)=1600.024 | | E(DIHE)=2883.048 E(IMPR)=334.009 E(VDW )=814.061 E(ELEC)=-22072.840 | | E(HARM)=0.000 E(CDIH)=10.974 E(NCS )=0.000 E(NOE )=63.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8495.974 E(kin)=5777.824 temperature=325.774 | | Etotal =-14273.797 grad(E)=27.931 E(BOND)=2029.724 E(ANGL)=1599.736 | | E(DIHE)=2881.410 E(IMPR)=331.727 E(VDW )=813.423 E(ELEC)=-22014.002 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=68.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.477 E(kin)=38.537 temperature=2.173 | | Etotal =51.276 grad(E)=0.298 E(BOND)=33.496 E(ANGL)=29.101 | | E(DIHE)=7.406 E(IMPR)=14.868 E(VDW )=36.438 E(ELEC)=75.744 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8394.470 E(kin)=5793.229 temperature=326.643 | | Etotal =-14187.699 grad(E)=28.044 E(BOND)=2040.113 E(ANGL)=1613.141 | | E(DIHE)=2884.195 E(IMPR)=332.298 E(VDW )=806.761 E(ELEC)=-21949.824 | | E(HARM)=0.000 E(CDIH)=14.898 E(NCS )=0.000 E(NOE )=70.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.900 E(kin)=51.203 temperature=2.887 | | Etotal =121.947 grad(E)=0.327 E(BOND)=33.223 E(ANGL)=39.376 | | E(DIHE)=7.736 E(IMPR)=24.894 E(VDW )=38.929 E(ELEC)=97.364 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8639.509 E(kin)=5704.298 temperature=321.628 | | Etotal =-14343.807 grad(E)=28.006 E(BOND)=2020.331 E(ANGL)=1600.141 | | E(DIHE)=2882.722 E(IMPR)=320.029 E(VDW )=842.325 E(ELEC)=-22107.057 | | E(HARM)=0.000 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=81.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8582.423 E(kin)=5776.471 temperature=325.698 | | Etotal =-14358.895 grad(E)=27.819 E(BOND)=2018.538 E(ANGL)=1595.126 | | E(DIHE)=2875.390 E(IMPR)=322.668 E(VDW )=797.077 E(ELEC)=-22055.324 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=73.535 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.537 E(kin)=38.783 temperature=2.187 | | Etotal =50.333 grad(E)=0.282 E(BOND)=38.540 E(ANGL)=28.870 | | E(DIHE)=4.497 E(IMPR)=13.223 E(VDW )=13.965 E(ELEC)=43.286 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8457.121 E(kin)=5787.643 temperature=326.328 | | Etotal =-14244.764 grad(E)=27.969 E(BOND)=2032.921 E(ANGL)=1607.136 | | E(DIHE)=2881.260 E(IMPR)=329.088 E(VDW )=803.533 E(ELEC)=-21984.990 | | E(HARM)=0.000 E(CDIH)=14.631 E(NCS )=0.000 E(NOE )=71.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.022 E(kin)=48.079 temperature=2.711 | | Etotal =131.420 grad(E)=0.330 E(BOND)=36.530 E(ANGL)=37.197 | | E(DIHE)=7.992 E(IMPR)=22.182 E(VDW )=33.108 E(ELEC)=97.045 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=7.491 | | 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 730346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8661.635 E(kin)=5756.692 temperature=324.583 | | Etotal =-14418.327 grad(E)=27.878 E(BOND)=1995.842 E(ANGL)=1608.320 | | E(DIHE)=2899.431 E(IMPR)=333.243 E(VDW )=850.993 E(ELEC)=-22186.432 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=67.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8617.129 E(kin)=5767.811 temperature=325.209 | | Etotal =-14384.940 grad(E)=27.735 E(BOND)=2006.531 E(ANGL)=1593.967 | | E(DIHE)=2881.713 E(IMPR)=330.860 E(VDW )=838.714 E(ELEC)=-22116.015 | | E(HARM)=0.000 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=65.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.289 E(kin)=38.608 temperature=2.177 | | Etotal =45.798 grad(E)=0.173 E(BOND)=31.209 E(ANGL)=23.945 | | E(DIHE)=8.808 E(IMPR)=9.451 E(VDW )=24.890 E(ELEC)=69.869 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=7.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8497.123 E(kin)=5782.685 temperature=326.048 | | Etotal =-14279.808 grad(E)=27.910 E(BOND)=2026.324 E(ANGL)=1603.843 | | E(DIHE)=2881.373 E(IMPR)=329.531 E(VDW )=812.328 E(ELEC)=-22017.747 | | E(HARM)=0.000 E(CDIH)=14.379 E(NCS )=0.000 E(NOE )=70.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.330 E(kin)=46.692 temperature=2.633 | | Etotal =131.004 grad(E)=0.315 E(BOND)=37.079 E(ANGL)=34.836 | | E(DIHE)=8.206 E(IMPR)=19.798 E(VDW )=34.771 E(ELEC)=107.250 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=7.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.00681 -0.01698 -0.00458 ang. mom. [amu A/ps] : 227815.60917 176831.64587 -97548.36178 kin. ener. [Kcal/mol] : 0.12652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-8965.339 E(kin)=5305.387 temperature=299.136 | | Etotal =-14270.725 grad(E)=28.026 E(BOND)=1965.366 E(ANGL)=1656.552 | | E(DIHE)=2899.431 E(IMPR)=463.088 E(VDW )=850.993 E(ELEC)=-22186.432 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=67.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9493.284 E(kin)=5337.350 temperature=300.939 | | Etotal =-14830.635 grad(E)=27.142 E(BOND)=1946.109 E(ANGL)=1530.817 | | E(DIHE)=2898.667 E(IMPR)=288.890 E(VDW )=822.196 E(ELEC)=-22405.591 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=71.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9266.476 E(kin)=5385.576 temperature=303.658 | | Etotal =-14652.052 grad(E)=27.223 E(BOND)=1948.092 E(ANGL)=1551.416 | | E(DIHE)=2890.017 E(IMPR)=332.016 E(VDW )=840.103 E(ELEC)=-22290.003 | | E(HARM)=0.000 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=64.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.361 E(kin)=31.475 temperature=1.775 | | Etotal =142.840 grad(E)=0.225 E(BOND)=24.031 E(ANGL)=41.917 | | E(DIHE)=6.113 E(IMPR)=33.231 E(VDW )=11.973 E(ELEC)=65.697 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=6.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9648.351 E(kin)=5274.053 temperature=297.370 | | Etotal =-14922.404 grad(E)=27.014 E(BOND)=1930.034 E(ANGL)=1505.541 | | E(DIHE)=2896.187 E(IMPR)=281.250 E(VDW )=970.926 E(ELEC)=-22586.711 | | E(HARM)=0.000 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=71.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9597.479 E(kin)=5338.208 temperature=300.987 | | Etotal =-14935.687 grad(E)=26.895 E(BOND)=1922.011 E(ANGL)=1479.495 | | E(DIHE)=2892.671 E(IMPR)=310.920 E(VDW )=891.652 E(ELEC)=-22513.036 | | E(HARM)=0.000 E(CDIH)=14.027 E(NCS )=0.000 E(NOE )=66.573 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.547 E(kin)=31.878 temperature=1.797 | | Etotal =43.524 grad(E)=0.180 E(BOND)=17.753 E(ANGL)=25.716 | | E(DIHE)=6.680 E(IMPR)=16.467 E(VDW )=51.914 E(ELEC)=69.459 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=5.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9431.977 E(kin)=5361.892 temperature=302.322 | | Etotal =-14793.869 grad(E)=27.059 E(BOND)=1935.051 E(ANGL)=1515.455 | | E(DIHE)=2891.344 E(IMPR)=321.468 E(VDW )=865.877 E(ELEC)=-22401.520 | | E(HARM)=0.000 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=65.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.403 E(kin)=39.552 temperature=2.230 | | Etotal =176.808 grad(E)=0.261 E(BOND)=24.827 E(ANGL)=50.023 | | E(DIHE)=6.539 E(IMPR)=28.266 E(VDW )=45.646 E(ELEC)=130.408 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=6.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9686.460 E(kin)=5330.898 temperature=300.575 | | Etotal =-15017.358 grad(E)=26.697 E(BOND)=1963.430 E(ANGL)=1469.492 | | E(DIHE)=2877.984 E(IMPR)=299.161 E(VDW )=960.582 E(ELEC)=-22677.431 | | E(HARM)=0.000 E(CDIH)=13.829 E(NCS )=0.000 E(NOE )=75.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9650.370 E(kin)=5325.932 temperature=300.295 | | Etotal =-14976.302 grad(E)=26.904 E(BOND)=1928.623 E(ANGL)=1481.904 | | E(DIHE)=2885.536 E(IMPR)=300.893 E(VDW )=907.944 E(ELEC)=-22560.248 | | E(HARM)=0.000 E(CDIH)=12.251 E(NCS )=0.000 E(NOE )=66.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.106 E(kin)=31.647 temperature=1.784 | | Etotal =36.378 grad(E)=0.192 E(BOND)=24.230 E(ANGL)=25.027 | | E(DIHE)=9.335 E(IMPR)=11.976 E(VDW )=34.264 E(ELEC)=49.071 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9504.775 E(kin)=5349.905 temperature=301.646 | | Etotal =-14854.680 grad(E)=27.007 E(BOND)=1932.908 E(ANGL)=1504.272 | | E(DIHE)=2889.408 E(IMPR)=314.610 E(VDW )=879.900 E(ELEC)=-22454.429 | | E(HARM)=0.000 E(CDIH)=12.718 E(NCS )=0.000 E(NOE )=65.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.986 E(kin)=40.793 temperature=2.300 | | Etotal =169.345 grad(E)=0.251 E(BOND)=24.815 E(ANGL)=46.121 | | E(DIHE)=8.065 E(IMPR)=25.972 E(VDW )=46.622 E(ELEC)=133.187 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=5.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9749.764 E(kin)=5265.867 temperature=296.908 | | Etotal =-15015.631 grad(E)=26.740 E(BOND)=1965.694 E(ANGL)=1482.008 | | E(DIHE)=2873.200 E(IMPR)=320.887 E(VDW )=997.820 E(ELEC)=-22726.062 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=60.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9764.973 E(kin)=5326.537 temperature=300.329 | | Etotal =-15091.510 grad(E)=26.753 E(BOND)=1919.197 E(ANGL)=1455.441 | | E(DIHE)=2876.306 E(IMPR)=309.168 E(VDW )=997.888 E(ELEC)=-22732.456 | | E(HARM)=0.000 E(CDIH)=12.482 E(NCS )=0.000 E(NOE )=70.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.654 E(kin)=44.396 temperature=2.503 | | Etotal =50.258 grad(E)=0.142 E(BOND)=26.521 E(ANGL)=24.661 | | E(DIHE)=6.593 E(IMPR)=14.556 E(VDW )=24.351 E(ELEC)=36.984 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=2.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9569.824 E(kin)=5344.063 temperature=301.317 | | Etotal =-14913.888 grad(E)=26.944 E(BOND)=1929.481 E(ANGL)=1492.064 | | E(DIHE)=2886.133 E(IMPR)=313.249 E(VDW )=909.397 E(ELEC)=-22523.936 | | E(HARM)=0.000 E(CDIH)=12.659 E(NCS )=0.000 E(NOE )=67.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.066 E(kin)=42.933 temperature=2.421 | | Etotal =180.711 grad(E)=0.254 E(BOND)=25.941 E(ANGL)=46.845 | | E(DIHE)=9.583 E(IMPR)=23.758 E(VDW )=66.247 E(ELEC)=167.749 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=5.420 | | 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] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.00016 0.04484 -0.00839 ang. mom. [amu A/ps] :-174236.84670 -86112.88015 229239.34179 kin. ener. [Kcal/mol] : 0.73992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-10129.345 E(kin)=4769.388 temperature=268.915 | | Etotal =-14898.733 grad(E)=26.978 E(BOND)=1936.405 E(ANGL)=1527.230 | | E(DIHE)=2873.200 E(IMPR)=421.851 E(VDW )=997.820 E(ELEC)=-22726.062 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=60.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10640.057 E(kin)=4909.018 temperature=276.788 | | Etotal =-15549.074 grad(E)=25.821 E(BOND)=1864.581 E(ANGL)=1365.319 | | E(DIHE)=2884.674 E(IMPR)=280.093 E(VDW )=990.293 E(ELEC)=-23015.548 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=69.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10426.834 E(kin)=4942.127 temperature=278.654 | | Etotal =-15368.961 grad(E)=26.196 E(BOND)=1861.387 E(ANGL)=1401.361 | | E(DIHE)=2875.324 E(IMPR)=299.090 E(VDW )=990.206 E(ELEC)=-22880.057 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=69.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.833 E(kin)=46.023 temperature=2.595 | | Etotal =160.480 grad(E)=0.273 E(BOND)=32.393 E(ANGL)=33.945 | | E(DIHE)=9.731 E(IMPR)=26.119 E(VDW )=14.492 E(ELEC)=109.369 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=4.012 | | 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 742281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10733.915 E(kin)=4937.949 temperature=278.419 | | Etotal =-15671.865 grad(E)=25.884 E(BOND)=1827.304 E(ANGL)=1359.737 | | E(DIHE)=2885.149 E(IMPR)=275.066 E(VDW )=1080.962 E(ELEC)=-23186.706 | | E(HARM)=0.000 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=77.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10657.781 E(kin)=4890.468 temperature=275.742 | | Etotal =-15548.249 grad(E)=25.887 E(BOND)=1836.807 E(ANGL)=1350.467 | | E(DIHE)=2880.419 E(IMPR)=286.372 E(VDW )=1022.743 E(ELEC)=-23004.939 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=68.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.371 E(kin)=36.822 temperature=2.076 | | Etotal =56.330 grad(E)=0.270 E(BOND)=29.129 E(ANGL)=22.492 | | E(DIHE)=6.849 E(IMPR)=11.567 E(VDW )=34.406 E(ELEC)=84.577 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10542.308 E(kin)=4916.297 temperature=277.198 | | Etotal =-15458.605 grad(E)=26.042 E(BOND)=1849.097 E(ANGL)=1375.914 | | E(DIHE)=2877.872 E(IMPR)=292.731 E(VDW )=1006.474 E(ELEC)=-22942.498 | | E(HARM)=0.000 E(CDIH)=12.722 E(NCS )=0.000 E(NOE )=69.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.552 E(kin)=49.032 temperature=2.765 | | Etotal =149.999 grad(E)=0.312 E(BOND)=33.165 E(ANGL)=38.427 | | E(DIHE)=8.791 E(IMPR)=21.176 E(VDW )=31.009 E(ELEC)=116.001 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10856.110 E(kin)=4861.701 temperature=274.120 | | Etotal =-15717.810 grad(E)=25.686 E(BOND)=1819.176 E(ANGL)=1339.446 | | E(DIHE)=2863.236 E(IMPR)=302.400 E(VDW )=1058.223 E(ELEC)=-23188.590 | | E(HARM)=0.000 E(CDIH)=12.511 E(NCS )=0.000 E(NOE )=75.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10805.000 E(kin)=4890.167 temperature=275.725 | | Etotal =-15695.167 grad(E)=25.659 E(BOND)=1819.948 E(ANGL)=1339.872 | | E(DIHE)=2870.239 E(IMPR)=283.759 E(VDW )=1057.179 E(ELEC)=-23146.280 | | E(HARM)=0.000 E(CDIH)=11.484 E(NCS )=0.000 E(NOE )=68.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.899 E(kin)=25.688 temperature=1.448 | | Etotal =34.795 grad(E)=0.238 E(BOND)=24.176 E(ANGL)=17.795 | | E(DIHE)=7.885 E(IMPR)=12.235 E(VDW )=32.784 E(ELEC)=28.036 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10629.872 E(kin)=4907.587 temperature=276.707 | | Etotal =-15537.459 grad(E)=25.914 E(BOND)=1839.381 E(ANGL)=1363.900 | | E(DIHE)=2875.327 E(IMPR)=289.741 E(VDW )=1023.376 E(ELEC)=-23010.425 | | E(HARM)=0.000 E(CDIH)=12.310 E(NCS )=0.000 E(NOE )=68.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.515 E(kin)=44.434 temperature=2.505 | | Etotal =166.851 grad(E)=0.341 E(BOND)=33.421 E(ANGL)=37.130 | | E(DIHE)=9.230 E(IMPR)=19.151 E(VDW )=39.631 E(ELEC)=135.872 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=5.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10962.465 E(kin)=4894.232 temperature=275.954 | | Etotal =-15856.697 grad(E)=25.153 E(BOND)=1768.302 E(ANGL)=1342.627 | | E(DIHE)=2871.962 E(IMPR)=297.664 E(VDW )=1078.493 E(ELEC)=-23295.582 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=69.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10903.443 E(kin)=4890.100 temperature=275.721 | | Etotal =-15793.543 grad(E)=25.498 E(BOND)=1807.230 E(ANGL)=1343.436 | | E(DIHE)=2871.625 E(IMPR)=276.773 E(VDW )=1071.089 E(ELEC)=-23240.550 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=65.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.484 E(kin)=23.662 temperature=1.334 | | Etotal =44.006 grad(E)=0.185 E(BOND)=27.959 E(ANGL)=25.831 | | E(DIHE)=6.921 E(IMPR)=13.036 E(VDW )=29.915 E(ELEC)=46.928 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=6.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10698.264 E(kin)=4903.215 temperature=276.461 | | Etotal =-15601.480 grad(E)=25.810 E(BOND)=1831.343 E(ANGL)=1358.784 | | E(DIHE)=2874.402 E(IMPR)=286.499 E(VDW )=1035.304 E(ELEC)=-23067.956 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=67.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.834 E(kin)=40.965 temperature=2.310 | | Etotal =183.465 grad(E)=0.358 E(BOND)=35.028 E(ANGL)=35.767 | | E(DIHE)=8.857 E(IMPR)=18.683 E(VDW )=42.762 E(ELEC)=155.968 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=5.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.00491 0.00000 0.04826 ang. mom. [amu A/ps] : -15536.12615 -9945.63120 130449.77648 kin. ener. [Kcal/mol] : 0.83654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-11278.110 E(kin)=4471.299 temperature=252.108 | | Etotal =-15749.409 grad(E)=25.521 E(BOND)=1743.280 E(ANGL)=1384.883 | | E(DIHE)=2871.962 E(IMPR)=387.719 E(VDW )=1078.493 E(ELEC)=-23295.582 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=69.085 | | 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 747267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11789.394 E(kin)=4438.437 temperature=250.255 | | Etotal =-16227.831 grad(E)=24.712 E(BOND)=1733.345 E(ANGL)=1249.513 | | E(DIHE)=2840.500 E(IMPR)=281.754 E(VDW )=1097.214 E(ELEC)=-23514.061 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=71.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11610.079 E(kin)=4495.621 temperature=253.479 | | Etotal =-16105.700 grad(E)=24.967 E(BOND)=1743.787 E(ANGL)=1273.323 | | E(DIHE)=2864.328 E(IMPR)=277.133 E(VDW )=1051.944 E(ELEC)=-23394.161 | | E(HARM)=0.000 E(CDIH)=13.155 E(NCS )=0.000 E(NOE )=64.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.199 E(kin)=42.146 temperature=2.376 | | Etotal =124.728 grad(E)=0.212 E(BOND)=34.183 E(ANGL)=27.796 | | E(DIHE)=10.550 E(IMPR)=25.957 E(VDW )=22.590 E(ELEC)=72.265 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=5.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11832.799 E(kin)=4450.775 temperature=250.950 | | Etotal =-16283.574 grad(E)=24.678 E(BOND)=1719.088 E(ANGL)=1211.877 | | E(DIHE)=2865.316 E(IMPR)=266.835 E(VDW )=1121.341 E(ELEC)=-23560.716 | | E(HARM)=0.000 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=82.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11800.512 E(kin)=4439.128 temperature=250.294 | | Etotal =-16239.640 grad(E)=24.748 E(BOND)=1738.507 E(ANGL)=1243.534 | | E(DIHE)=2857.057 E(IMPR)=264.739 E(VDW )=1135.823 E(ELEC)=-23558.944 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=67.527 | | 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)=19.450 E(kin)=22.769 temperature=1.284 | | Etotal =30.378 grad(E)=0.120 E(BOND)=28.359 E(ANGL)=21.328 | | E(DIHE)=8.431 E(IMPR)=10.723 E(VDW )=22.003 E(ELEC)=44.760 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=6.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11705.296 E(kin)=4467.375 temperature=251.886 | | Etotal =-16172.670 grad(E)=24.858 E(BOND)=1741.147 E(ANGL)=1258.428 | | E(DIHE)=2860.693 E(IMPR)=270.936 E(VDW )=1093.883 E(ELEC)=-23476.553 | | E(HARM)=0.000 E(CDIH)=12.636 E(NCS )=0.000 E(NOE )=66.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.473 E(kin)=44.105 temperature=2.487 | | Etotal =112.805 grad(E)=0.204 E(BOND)=31.517 E(ANGL)=28.907 | | E(DIHE)=10.218 E(IMPR)=20.804 E(VDW )=47.499 E(ELEC)=101.986 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=6.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11897.417 E(kin)=4420.325 temperature=249.233 | | Etotal =-16317.742 grad(E)=24.771 E(BOND)=1738.228 E(ANGL)=1229.714 | | E(DIHE)=2871.232 E(IMPR)=268.251 E(VDW )=1108.453 E(ELEC)=-23612.906 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=69.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11891.369 E(kin)=4441.787 temperature=250.444 | | Etotal =-16333.156 grad(E)=24.640 E(BOND)=1727.166 E(ANGL)=1216.870 | | E(DIHE)=2865.096 E(IMPR)=262.179 E(VDW )=1104.495 E(ELEC)=-23589.611 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=69.233 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.782 E(kin)=27.184 temperature=1.533 | | Etotal =30.104 grad(E)=0.149 E(BOND)=27.285 E(ANGL)=16.854 | | E(DIHE)=4.545 E(IMPR)=10.204 E(VDW )=23.086 E(ELEC)=33.796 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11767.320 E(kin)=4458.845 temperature=251.405 | | Etotal =-16226.165 grad(E)=24.785 E(BOND)=1736.487 E(ANGL)=1244.576 | | E(DIHE)=2862.161 E(IMPR)=268.017 E(VDW )=1097.420 E(ELEC)=-23514.239 | | E(HARM)=0.000 E(CDIH)=12.230 E(NCS )=0.000 E(NOE )=67.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.118 E(kin)=41.093 temperature=2.317 | | Etotal =120.453 grad(E)=0.214 E(BOND)=30.884 E(ANGL)=32.180 | | E(DIHE)=8.989 E(IMPR)=18.447 E(VDW )=41.313 E(ELEC)=100.774 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11922.987 E(kin)=4462.587 temperature=251.616 | | Etotal =-16385.573 grad(E)=24.615 E(BOND)=1683.183 E(ANGL)=1250.996 | | E(DIHE)=2870.251 E(IMPR)=271.330 E(VDW )=1081.699 E(ELEC)=-23609.991 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=60.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11902.081 E(kin)=4437.895 temperature=250.224 | | Etotal =-16339.977 grad(E)=24.627 E(BOND)=1723.870 E(ANGL)=1232.393 | | E(DIHE)=2870.755 E(IMPR)=264.179 E(VDW )=1119.524 E(ELEC)=-23625.218 | | E(HARM)=0.000 E(CDIH)=10.363 E(NCS )=0.000 E(NOE )=64.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.001 E(kin)=25.689 temperature=1.448 | | Etotal =28.878 grad(E)=0.175 E(BOND)=27.854 E(ANGL)=19.794 | | E(DIHE)=5.018 E(IMPR)=8.048 E(VDW )=22.168 E(ELEC)=27.631 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=5.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11801.010 E(kin)=4453.608 temperature=251.110 | | Etotal =-16254.618 grad(E)=24.745 E(BOND)=1733.332 E(ANGL)=1241.530 | | E(DIHE)=2864.309 E(IMPR)=267.058 E(VDW )=1102.946 E(ELEC)=-23541.984 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=66.427 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.861 E(kin)=38.907 temperature=2.194 | | Etotal =116.270 grad(E)=0.216 E(BOND)=30.646 E(ANGL)=30.041 | | E(DIHE)=8.986 E(IMPR)=16.558 E(VDW )=38.659 E(ELEC)=100.582 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=5.879 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.00577 0.01375 -0.00790 ang. mom. [amu A/ps] : 124212.62371 -37433.58558 45527.53248 kin. ener. [Kcal/mol] : 0.10125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-12221.140 E(kin)=4062.057 temperature=229.033 | | Etotal =-16283.197 grad(E)=25.134 E(BOND)=1658.344 E(ANGL)=1290.186 | | E(DIHE)=2870.251 E(IMPR)=359.355 E(VDW )=1081.699 E(ELEC)=-23609.991 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=60.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12770.313 E(kin)=4025.495 temperature=226.972 | | Etotal =-16795.808 grad(E)=24.441 E(BOND)=1651.041 E(ANGL)=1133.984 | | E(DIHE)=2870.348 E(IMPR)=274.137 E(VDW )=1184.308 E(ELEC)=-23985.769 | | E(HARM)=0.000 E(CDIH)=9.958 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12556.614 E(kin)=4057.585 temperature=228.781 | | Etotal =-16614.198 grad(E)=24.295 E(BOND)=1668.760 E(ANGL)=1159.364 | | E(DIHE)=2875.091 E(IMPR)=275.365 E(VDW )=1122.205 E(ELEC)=-23790.998 | | E(HARM)=0.000 E(CDIH)=10.357 E(NCS )=0.000 E(NOE )=65.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.317 E(kin)=34.242 temperature=1.931 | | Etotal =137.730 grad(E)=0.328 E(BOND)=27.509 E(ANGL)=31.150 | | E(DIHE)=4.297 E(IMPR)=18.281 E(VDW )=30.639 E(ELEC)=122.043 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=4.448 | | 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 756485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12893.391 E(kin)=3990.693 temperature=225.009 | | Etotal =-16884.083 grad(E)=23.821 E(BOND)=1634.675 E(ANGL)=1125.886 | | E(DIHE)=2861.919 E(IMPR)=233.857 E(VDW )=1278.742 E(ELEC)=-24111.242 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=81.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12868.433 E(kin)=4003.739 temperature=225.745 | | Etotal =-16872.172 grad(E)=23.839 E(BOND)=1647.402 E(ANGL)=1121.284 | | E(DIHE)=2862.811 E(IMPR)=260.716 E(VDW )=1232.710 E(ELEC)=-24075.771 | | E(HARM)=0.000 E(CDIH)=11.221 E(NCS )=0.000 E(NOE )=67.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.558 E(kin)=26.173 temperature=1.476 | | Etotal =29.975 grad(E)=0.241 E(BOND)=33.713 E(ANGL)=16.657 | | E(DIHE)=6.140 E(IMPR)=9.716 E(VDW )=36.294 E(ELEC)=55.506 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=6.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12712.523 E(kin)=4030.662 temperature=227.263 | | Etotal =-16743.185 grad(E)=24.067 E(BOND)=1658.081 E(ANGL)=1140.324 | | E(DIHE)=2868.951 E(IMPR)=268.040 E(VDW )=1177.458 E(ELEC)=-23933.384 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=66.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.724 E(kin)=40.665 temperature=2.293 | | Etotal =163.008 grad(E)=0.367 E(BOND)=32.568 E(ANGL)=31.407 | | E(DIHE)=8.111 E(IMPR)=16.369 E(VDW )=64.660 E(ELEC)=171.061 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=5.542 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13033.031 E(kin)=4000.432 temperature=225.558 | | Etotal =-17033.463 grad(E)=23.694 E(BOND)=1596.663 E(ANGL)=1108.411 | | E(DIHE)=2863.941 E(IMPR)=250.670 E(VDW )=1226.586 E(ELEC)=-24163.814 | | E(HARM)=0.000 E(CDIH)=12.593 E(NCS )=0.000 E(NOE )=71.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12965.526 E(kin)=4008.033 temperature=225.987 | | Etotal =-16973.559 grad(E)=23.715 E(BOND)=1637.129 E(ANGL)=1118.582 | | E(DIHE)=2866.147 E(IMPR)=251.651 E(VDW )=1281.501 E(ELEC)=-24206.347 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=67.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.093 E(kin)=17.294 temperature=0.975 | | Etotal =47.784 grad(E)=0.187 E(BOND)=32.746 E(ANGL)=21.388 | | E(DIHE)=5.353 E(IMPR)=8.591 E(VDW )=29.714 E(ELEC)=40.664 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=5.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12796.858 E(kin)=4023.119 temperature=226.838 | | Etotal =-16819.976 grad(E)=23.950 E(BOND)=1651.097 E(ANGL)=1133.077 | | E(DIHE)=2868.017 E(IMPR)=262.577 E(VDW )=1212.139 E(ELEC)=-24024.372 | | E(HARM)=0.000 E(CDIH)=10.649 E(NCS )=0.000 E(NOE )=66.840 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.880 E(kin)=36.275 temperature=2.045 | | Etotal =173.981 grad(E)=0.359 E(BOND)=34.090 E(ANGL)=30.251 | | E(DIHE)=7.427 E(IMPR)=16.215 E(VDW )=74.075 E(ELEC)=191.354 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12998.273 E(kin)=4018.183 temperature=226.559 | | Etotal =-17016.456 grad(E)=23.549 E(BOND)=1589.397 E(ANGL)=1113.319 | | E(DIHE)=2870.554 E(IMPR)=241.505 E(VDW )=1188.010 E(ELEC)=-24097.775 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=71.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13042.707 E(kin)=3986.529 temperature=224.775 | | Etotal =-17029.236 grad(E)=23.624 E(BOND)=1617.997 E(ANGL)=1109.029 | | E(DIHE)=2871.649 E(IMPR)=252.669 E(VDW )=1185.687 E(ELEC)=-24141.710 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=63.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.919 E(kin)=21.928 temperature=1.236 | | Etotal =29.525 grad(E)=0.100 E(BOND)=33.989 E(ANGL)=19.261 | | E(DIHE)=4.564 E(IMPR)=7.687 E(VDW )=27.741 E(ELEC)=50.880 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12858.320 E(kin)=4013.972 temperature=226.322 | | Etotal =-16872.291 grad(E)=23.868 E(BOND)=1642.822 E(ANGL)=1127.065 | | E(DIHE)=2868.925 E(IMPR)=260.100 E(VDW )=1205.526 E(ELEC)=-24053.706 | | E(HARM)=0.000 E(CDIH)=10.850 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.414 E(kin)=36.853 temperature=2.078 | | Etotal =176.438 grad(E)=0.345 E(BOND)=36.957 E(ANGL)=29.791 | | E(DIHE)=7.003 E(IMPR)=15.178 E(VDW )=66.625 E(ELEC)=175.189 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.01236 -0.00179 -0.02308 ang. mom. [amu A/ps] :-127541.00165-140053.05568-169261.88001 kin. ener. [Kcal/mol] : 0.24487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-13437.897 E(kin)=3544.020 temperature=199.824 | | Etotal =-16981.918 grad(E)=23.679 E(BOND)=1566.078 E(ANGL)=1151.557 | | E(DIHE)=2870.554 E(IMPR)=261.124 E(VDW )=1188.010 E(ELEC)=-24097.775 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=71.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13900.324 E(kin)=3593.455 temperature=202.612 | | Etotal =-17493.779 grad(E)=22.467 E(BOND)=1490.173 E(ANGL)=1041.123 | | E(DIHE)=2882.797 E(IMPR)=231.644 E(VDW )=1192.966 E(ELEC)=-24407.813 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=59.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13693.839 E(kin)=3604.053 temperature=203.209 | | Etotal =-17297.891 grad(E)=23.096 E(BOND)=1555.865 E(ANGL)=1063.887 | | E(DIHE)=2875.198 E(IMPR)=237.939 E(VDW )=1194.516 E(ELEC)=-24302.642 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=66.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.143 E(kin)=27.921 temperature=1.574 | | Etotal =134.050 grad(E)=0.289 E(BOND)=38.509 E(ANGL)=30.394 | | E(DIHE)=6.315 E(IMPR)=8.009 E(VDW )=20.096 E(ELEC)=101.222 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14028.166 E(kin)=3538.010 temperature=199.485 | | Etotal =-17566.177 grad(E)=22.389 E(BOND)=1580.345 E(ANGL)=1026.702 | | E(DIHE)=2855.728 E(IMPR)=218.257 E(VDW )=1361.758 E(ELEC)=-24690.855 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=74.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13984.485 E(kin)=3561.770 temperature=200.825 | | Etotal =-17546.255 grad(E)=22.595 E(BOND)=1537.535 E(ANGL)=1037.724 | | E(DIHE)=2860.781 E(IMPR)=229.721 E(VDW )=1283.720 E(ELEC)=-24570.619 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=65.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.337 E(kin)=26.450 temperature=1.491 | | Etotal =32.856 grad(E)=0.240 E(BOND)=33.499 E(ANGL)=20.328 | | E(DIHE)=6.148 E(IMPR)=9.121 E(VDW )=58.596 E(ELEC)=61.001 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13839.162 E(kin)=3582.911 temperature=202.017 | | Etotal =-17422.073 grad(E)=22.845 E(BOND)=1546.700 E(ANGL)=1050.806 | | E(DIHE)=2867.990 E(IMPR)=233.830 E(VDW )=1239.118 E(ELEC)=-24436.631 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=65.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.062 E(kin)=34.446 temperature=1.942 | | Etotal =157.942 grad(E)=0.365 E(BOND)=37.237 E(ANGL)=28.977 | | E(DIHE)=9.529 E(IMPR)=9.516 E(VDW )=62.514 E(ELEC)=157.913 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=3.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14072.542 E(kin)=3539.647 temperature=199.578 | | Etotal =-17612.189 grad(E)=22.662 E(BOND)=1533.587 E(ANGL)=1005.338 | | E(DIHE)=2861.922 E(IMPR)=245.144 E(VDW )=1315.757 E(ELEC)=-24650.462 | | E(HARM)=0.000 E(CDIH)=13.748 E(NCS )=0.000 E(NOE )=62.777 | | 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)=-14044.982 E(kin)=3553.343 temperature=200.350 | | Etotal =-17598.325 grad(E)=22.498 E(BOND)=1527.278 E(ANGL)=1021.594 | | E(DIHE)=2854.449 E(IMPR)=230.860 E(VDW )=1360.694 E(ELEC)=-24670.307 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=65.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.656 E(kin)=12.650 temperature=0.713 | | Etotal =23.831 grad(E)=0.119 E(BOND)=29.392 E(ANGL)=17.340 | | E(DIHE)=4.165 E(IMPR)=7.913 E(VDW )=42.576 E(ELEC)=41.963 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=2.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13907.769 E(kin)=3573.055 temperature=201.461 | | Etotal =-17480.824 grad(E)=22.729 E(BOND)=1540.226 E(ANGL)=1041.069 | | E(DIHE)=2863.476 E(IMPR)=232.840 E(VDW )=1279.643 E(ELEC)=-24514.523 | | E(HARM)=0.000 E(CDIH)=10.778 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.835 E(kin)=32.228 temperature=1.817 | | Etotal =154.023 grad(E)=0.347 E(BOND)=36.002 E(ANGL)=29.148 | | E(DIHE)=10.347 E(IMPR)=9.121 E(VDW )=80.586 E(ELEC)=171.306 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=3.491 | | 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 767315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14096.395 E(kin)=3571.471 temperature=201.372 | | Etotal =-17667.866 grad(E)=22.474 E(BOND)=1512.672 E(ANGL)=1029.690 | | E(DIHE)=2865.597 E(IMPR)=245.787 E(VDW )=1322.091 E(ELEC)=-24720.089 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=68.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14075.966 E(kin)=3550.806 temperature=200.207 | | Etotal =-17626.772 grad(E)=22.441 E(BOND)=1524.323 E(ANGL)=1022.424 | | E(DIHE)=2866.189 E(IMPR)=233.628 E(VDW )=1341.717 E(ELEC)=-24691.458 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=65.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.229 E(kin)=17.167 temperature=0.968 | | Etotal =19.631 grad(E)=0.120 E(BOND)=28.275 E(ANGL)=20.016 | | E(DIHE)=4.246 E(IMPR)=7.460 E(VDW )=18.105 E(ELEC)=21.330 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=5.345 | | 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)=-13949.818 E(kin)=3567.493 temperature=201.148 | | Etotal =-17517.311 grad(E)=22.657 E(BOND)=1536.250 E(ANGL)=1036.408 | | E(DIHE)=2864.154 E(IMPR)=233.037 E(VDW )=1295.162 E(ELEC)=-24558.757 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=65.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.837 E(kin)=30.749 temperature=1.734 | | Etotal =147.927 grad(E)=0.331 E(BOND)=34.920 E(ANGL)=28.329 | | E(DIHE)=9.284 E(IMPR)=8.742 E(VDW )=75.333 E(ELEC)=167.311 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=4.037 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.00133 -0.00888 0.00628 ang. mom. [amu A/ps] : -12231.33772 -35312.92159 -40562.69594 kin. ener. [Kcal/mol] : 0.04269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-14580.825 E(kin)=3063.462 temperature=172.729 | | Etotal =-17644.287 grad(E)=22.551 E(BOND)=1491.852 E(ANGL)=1064.314 | | E(DIHE)=2865.597 E(IMPR)=255.561 E(VDW )=1322.091 E(ELEC)=-24720.089 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=68.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14972.049 E(kin)=3092.895 temperature=174.388 | | Etotal =-18064.944 grad(E)=21.612 E(BOND)=1438.438 E(ANGL)=962.366 | | E(DIHE)=2852.909 E(IMPR)=210.672 E(VDW )=1319.001 E(ELEC)=-24920.623 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=59.781 | | 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)=-14815.802 E(kin)=3152.035 temperature=177.723 | | Etotal =-17967.837 grad(E)=21.475 E(BOND)=1440.123 E(ANGL)=954.363 | | E(DIHE)=2860.634 E(IMPR)=220.690 E(VDW )=1318.668 E(ELEC)=-24836.866 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=65.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.019 E(kin)=31.786 temperature=1.792 | | Etotal =108.972 grad(E)=0.348 E(BOND)=25.685 E(ANGL)=24.378 | | E(DIHE)=4.738 E(IMPR)=11.107 E(VDW )=16.364 E(ELEC)=75.915 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15062.125 E(kin)=3086.405 temperature=174.022 | | Etotal =-18148.530 grad(E)=21.167 E(BOND)=1479.147 E(ANGL)=940.909 | | E(DIHE)=2848.981 E(IMPR)=200.902 E(VDW )=1458.395 E(ELEC)=-25156.021 | | E(HARM)=0.000 E(CDIH)=10.249 E(NCS )=0.000 E(NOE )=68.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15040.718 E(kin)=3113.880 temperature=175.572 | | Etotal =-18154.598 grad(E)=21.102 E(BOND)=1427.457 E(ANGL)=920.920 | | E(DIHE)=2854.456 E(IMPR)=212.962 E(VDW )=1428.378 E(ELEC)=-25074.520 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=65.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.380 E(kin)=19.734 temperature=1.113 | | Etotal =24.562 grad(E)=0.172 E(BOND)=20.339 E(ANGL)=18.134 | | E(DIHE)=6.485 E(IMPR)=7.952 E(VDW )=71.581 E(ELEC)=86.207 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=3.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14928.260 E(kin)=3132.957 temperature=176.647 | | Etotal =-18061.218 grad(E)=21.288 E(BOND)=1433.790 E(ANGL)=937.641 | | E(DIHE)=2857.545 E(IMPR)=216.826 E(VDW )=1373.523 E(ELEC)=-24955.693 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=65.295 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.487 E(kin)=32.616 temperature=1.839 | | Etotal =122.307 grad(E)=0.332 E(BOND)=24.017 E(ANGL)=27.224 | | E(DIHE)=6.465 E(IMPR)=10.403 E(VDW )=75.531 E(ELEC)=143.935 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15051.797 E(kin)=3138.369 temperature=176.952 | | Etotal =-18190.166 grad(E)=20.769 E(BOND)=1406.801 E(ANGL)=914.617 | | E(DIHE)=2863.884 E(IMPR)=199.470 E(VDW )=1401.039 E(ELEC)=-25051.438 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=67.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15074.604 E(kin)=3103.253 temperature=174.972 | | Etotal =-18177.857 grad(E)=21.044 E(BOND)=1428.520 E(ANGL)=923.129 | | E(DIHE)=2854.535 E(IMPR)=206.448 E(VDW )=1433.496 E(ELEC)=-25099.430 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=65.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.577 E(kin)=22.892 temperature=1.291 | | Etotal =27.722 grad(E)=0.233 E(BOND)=16.506 E(ANGL)=21.891 | | E(DIHE)=4.289 E(IMPR)=10.504 E(VDW )=14.227 E(ELEC)=17.516 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14977.042 E(kin)=3123.056 temperature=176.089 | | Etotal =-18100.098 grad(E)=21.207 E(BOND)=1432.033 E(ANGL)=932.804 | | E(DIHE)=2856.541 E(IMPR)=213.367 E(VDW )=1393.514 E(ELEC)=-25003.605 | | E(HARM)=0.000 E(CDIH)=9.848 E(NCS )=0.000 E(NOE )=65.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.256 E(kin)=32.863 temperature=1.853 | | Etotal =115.118 grad(E)=0.324 E(BOND)=21.943 E(ANGL)=26.470 | | E(DIHE)=6.001 E(IMPR)=11.526 E(VDW )=68.337 E(ELEC)=136.033 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=4.048 | | 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 771993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15123.070 E(kin)=3129.433 temperature=176.448 | | Etotal =-18252.503 grad(E)=20.792 E(BOND)=1425.701 E(ANGL)=915.699 | | E(DIHE)=2863.311 E(IMPR)=206.971 E(VDW )=1375.660 E(ELEC)=-25123.219 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=71.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15066.987 E(kin)=3112.560 temperature=175.497 | | Etotal =-18179.547 grad(E)=21.075 E(BOND)=1423.599 E(ANGL)=924.953 | | E(DIHE)=2860.142 E(IMPR)=204.491 E(VDW )=1376.277 E(ELEC)=-25045.688 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=68.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.097 E(kin)=20.396 temperature=1.150 | | Etotal =34.138 grad(E)=0.211 E(BOND)=11.565 E(ANGL)=16.903 | | E(DIHE)=4.861 E(IMPR)=6.818 E(VDW )=8.340 E(ELEC)=37.531 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=2.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14999.528 E(kin)=3120.432 temperature=175.941 | | Etotal =-18119.960 grad(E)=21.174 E(BOND)=1429.925 E(ANGL)=930.841 | | E(DIHE)=2857.442 E(IMPR)=211.148 E(VDW )=1389.205 E(ELEC)=-25014.126 | | E(HARM)=0.000 E(CDIH)=9.547 E(NCS )=0.000 E(NOE )=66.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.668 E(kin)=30.572 temperature=1.724 | | Etotal =106.836 grad(E)=0.305 E(BOND)=20.197 E(ANGL)=24.667 | | E(DIHE)=5.945 E(IMPR)=11.226 E(VDW )=59.796 E(ELEC)=120.677 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=3.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.00004 0.00306 -0.02818 ang. mom. [amu A/ps] :-106370.11416 31064.59839 55099.35684 kin. ener. [Kcal/mol] : 0.28563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-15523.546 E(kin)=2698.924 temperature=152.175 | | Etotal =-18222.470 grad(E)=20.921 E(BOND)=1414.985 E(ANGL)=949.412 | | E(DIHE)=2863.311 E(IMPR)=214.008 E(VDW )=1375.660 E(ELEC)=-25123.219 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=71.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16007.487 E(kin)=2673.118 temperature=150.720 | | Etotal =-18680.606 grad(E)=19.599 E(BOND)=1348.224 E(ANGL)=817.407 | | E(DIHE)=2857.818 E(IMPR)=196.336 E(VDW )=1427.867 E(ELEC)=-25404.643 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=67.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15830.621 E(kin)=2718.636 temperature=153.286 | | Etotal =-18549.257 grad(E)=19.898 E(BOND)=1357.579 E(ANGL)=850.358 | | E(DIHE)=2856.303 E(IMPR)=198.407 E(VDW )=1366.359 E(ELEC)=-25253.971 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=66.867 | | 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)=147.247 E(kin)=33.837 temperature=1.908 | | Etotal =121.815 grad(E)=0.312 E(BOND)=26.079 E(ANGL)=33.946 | | E(DIHE)=5.852 E(IMPR)=7.000 E(VDW )=26.533 E(ELEC)=72.009 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16083.622 E(kin)=2659.117 temperature=149.930 | | Etotal =-18742.739 grad(E)=19.504 E(BOND)=1372.607 E(ANGL)=800.557 | | E(DIHE)=2840.468 E(IMPR)=179.627 E(VDW )=1521.246 E(ELEC)=-25532.581 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=65.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16043.379 E(kin)=2669.338 temperature=150.507 | | Etotal =-18712.717 grad(E)=19.510 E(BOND)=1338.923 E(ANGL)=818.945 | | E(DIHE)=2849.175 E(IMPR)=188.079 E(VDW )=1498.415 E(ELEC)=-25476.971 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=61.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.816 E(kin)=15.225 temperature=0.858 | | Etotal =25.177 grad(E)=0.183 E(BOND)=17.355 E(ANGL)=13.625 | | E(DIHE)=5.342 E(IMPR)=6.395 E(VDW )=22.620 E(ELEC)=32.004 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=2.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15937.000 E(kin)=2693.987 temperature=151.896 | | Etotal =-18630.987 grad(E)=19.704 E(BOND)=1348.251 E(ANGL)=834.652 | | E(DIHE)=2852.739 E(IMPR)=193.243 E(VDW )=1432.387 E(ELEC)=-25365.471 | | E(HARM)=0.000 E(CDIH)=9.041 E(NCS )=0.000 E(NOE )=64.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.447 E(kin)=35.999 temperature=2.030 | | Etotal =120.068 grad(E)=0.321 E(BOND)=24.035 E(ANGL)=30.260 | | E(DIHE)=6.640 E(IMPR)=8.463 E(VDW )=70.480 E(ELEC)=124.647 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=4.004 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16105.712 E(kin)=2655.868 temperature=149.747 | | Etotal =-18761.581 grad(E)=19.480 E(BOND)=1342.044 E(ANGL)=816.283 | | E(DIHE)=2846.624 E(IMPR)=186.686 E(VDW )=1527.034 E(ELEC)=-25552.829 | | E(HARM)=0.000 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=62.436 | | 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)=-16104.445 E(kin)=2663.009 temperature=150.150 | | Etotal =-18767.454 grad(E)=19.384 E(BOND)=1337.522 E(ANGL)=806.925 | | E(DIHE)=2845.058 E(IMPR)=191.547 E(VDW )=1518.117 E(ELEC)=-25539.918 | | E(HARM)=0.000 E(CDIH)=7.889 E(NCS )=0.000 E(NOE )=65.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.069 E(kin)=11.367 temperature=0.641 | | Etotal =10.381 grad(E)=0.093 E(BOND)=12.234 E(ANGL)=10.868 | | E(DIHE)=4.214 E(IMPR)=6.678 E(VDW )=5.901 E(ELEC)=10.001 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=4.109 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15992.815 E(kin)=2683.661 temperature=151.314 | | Etotal =-18676.476 grad(E)=19.597 E(BOND)=1344.675 E(ANGL)=825.410 | | E(DIHE)=2850.178 E(IMPR)=192.678 E(VDW )=1460.964 E(ELEC)=-25423.620 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=64.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.385 E(kin)=33.470 temperature=1.887 | | Etotal =117.411 grad(E)=0.307 E(BOND)=21.461 E(ANGL)=28.647 | | E(DIHE)=6.959 E(IMPR)=7.953 E(VDW )=70.403 E(ELEC)=130.973 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16130.992 E(kin)=2654.922 temperature=149.694 | | Etotal =-18785.914 grad(E)=19.345 E(BOND)=1346.775 E(ANGL)=822.950 | | E(DIHE)=2847.141 E(IMPR)=185.972 E(VDW )=1520.611 E(ELEC)=-25580.317 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=63.079 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16120.265 E(kin)=2663.179 temperature=150.159 | | Etotal =-18783.444 grad(E)=19.355 E(BOND)=1334.846 E(ANGL)=817.027 | | E(DIHE)=2845.185 E(IMPR)=189.255 E(VDW )=1501.987 E(ELEC)=-25542.567 | | E(HARM)=0.000 E(CDIH)=8.471 E(NCS )=0.000 E(NOE )=62.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.178 E(kin)=12.666 temperature=0.714 | | Etotal =17.698 grad(E)=0.093 E(BOND)=12.483 E(ANGL)=8.182 | | E(DIHE)=4.820 E(IMPR)=4.417 E(VDW )=17.588 E(ELEC)=19.578 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=3.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16024.678 E(kin)=2678.540 temperature=151.026 | | Etotal =-18703.218 grad(E)=19.537 E(BOND)=1342.218 E(ANGL)=823.314 | | E(DIHE)=2848.930 E(IMPR)=191.822 E(VDW )=1471.220 E(ELEC)=-25453.357 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=64.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.654 E(kin)=30.967 temperature=1.746 | | Etotal =112.083 grad(E)=0.290 E(BOND)=20.063 E(ANGL)=25.405 | | E(DIHE)=6.841 E(IMPR)=7.383 E(VDW )=64.111 E(ELEC)=124.956 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.00024 -0.00141 -0.01250 ang. mom. [amu A/ps] : -53958.56548-252264.19156 113095.11146 kin. ener. [Kcal/mol] : 0.05625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-16565.747 E(kin)=2184.895 temperature=123.192 | | Etotal =-18750.643 grad(E)=19.538 E(BOND)=1346.775 E(ANGL)=852.969 | | E(DIHE)=2847.141 E(IMPR)=191.225 E(VDW )=1520.611 E(ELEC)=-25580.317 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=63.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17031.993 E(kin)=2230.567 temperature=125.767 | | Etotal =-19262.560 grad(E)=17.945 E(BOND)=1251.703 E(ANGL)=714.377 | | E(DIHE)=2850.235 E(IMPR)=161.773 E(VDW )=1594.560 E(ELEC)=-25914.084 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=67.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16858.789 E(kin)=2274.201 temperature=128.227 | | Etotal =-19132.991 grad(E)=18.277 E(BOND)=1245.042 E(ANGL)=743.909 | | E(DIHE)=2848.785 E(IMPR)=175.452 E(VDW )=1539.347 E(ELEC)=-25756.874 | | E(HARM)=0.000 E(CDIH)=7.846 E(NCS )=0.000 E(NOE )=63.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.675 E(kin)=36.899 temperature=2.080 | | Etotal =122.678 grad(E)=0.348 E(BOND)=26.422 E(ANGL)=28.894 | | E(DIHE)=4.717 E(IMPR)=6.684 E(VDW )=22.934 E(ELEC)=85.127 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=3.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17125.573 E(kin)=2236.602 temperature=126.107 | | Etotal =-19362.175 grad(E)=17.581 E(BOND)=1255.123 E(ANGL)=684.078 | | E(DIHE)=2852.402 E(IMPR)=182.381 E(VDW )=1641.856 E(ELEC)=-26045.774 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=59.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17068.445 E(kin)=2228.144 temperature=125.631 | | Etotal =-19296.589 grad(E)=17.894 E(BOND)=1230.478 E(ANGL)=713.442 | | E(DIHE)=2851.043 E(IMPR)=168.585 E(VDW )=1643.519 E(ELEC)=-25976.594 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=64.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.339 E(kin)=21.400 temperature=1.207 | | Etotal =38.735 grad(E)=0.189 E(BOND)=19.923 E(ANGL)=11.755 | | E(DIHE)=2.843 E(IMPR)=7.222 E(VDW )=19.761 E(ELEC)=43.133 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=4.929 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16963.617 E(kin)=2251.173 temperature=126.929 | | Etotal =-19214.790 grad(E)=18.085 E(BOND)=1237.760 E(ANGL)=728.676 | | E(DIHE)=2849.914 E(IMPR)=172.018 E(VDW )=1591.433 E(ELEC)=-25866.734 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=64.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.916 E(kin)=37.948 temperature=2.140 | | Etotal =122.337 grad(E)=0.339 E(BOND)=24.506 E(ANGL)=26.806 | | E(DIHE)=4.055 E(IMPR)=7.759 E(VDW )=56.313 E(ELEC)=128.929 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=4.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17139.039 E(kin)=2234.642 temperature=125.997 | | Etotal =-19373.681 grad(E)=17.654 E(BOND)=1204.772 E(ANGL)=715.339 | | E(DIHE)=2846.020 E(IMPR)=163.767 E(VDW )=1569.488 E(ELEC)=-25946.232 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=69.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17116.290 E(kin)=2218.883 temperature=125.108 | | Etotal =-19335.173 grad(E)=17.832 E(BOND)=1218.575 E(ANGL)=717.425 | | E(DIHE)=2850.188 E(IMPR)=168.075 E(VDW )=1616.867 E(ELEC)=-25976.511 | | E(HARM)=0.000 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=62.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.464 E(kin)=20.665 temperature=1.165 | | Etotal =26.019 grad(E)=0.137 E(BOND)=19.443 E(ANGL)=10.715 | | E(DIHE)=3.838 E(IMPR)=6.864 E(VDW )=21.026 E(ELEC)=23.181 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=3.629 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17014.508 E(kin)=2240.410 temperature=126.322 | | Etotal =-19254.917 grad(E)=18.001 E(BOND)=1231.365 E(ANGL)=724.926 | | E(DIHE)=2850.005 E(IMPR)=170.704 E(VDW )=1599.911 E(ELEC)=-25903.326 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=63.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.613 E(kin)=36.525 temperature=2.059 | | Etotal =115.860 grad(E)=0.312 E(BOND)=24.661 E(ANGL)=23.355 | | E(DIHE)=3.986 E(IMPR)=7.701 E(VDW )=49.044 E(ELEC)=118.064 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17142.670 E(kin)=2224.089 temperature=125.402 | | Etotal =-19366.759 grad(E)=17.775 E(BOND)=1196.539 E(ANGL)=710.111 | | E(DIHE)=2863.491 E(IMPR)=173.103 E(VDW )=1525.577 E(ELEC)=-25902.580 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=61.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17139.130 E(kin)=2217.295 temperature=125.019 | | Etotal =-19356.425 grad(E)=17.796 E(BOND)=1206.215 E(ANGL)=717.287 | | E(DIHE)=2852.274 E(IMPR)=173.189 E(VDW )=1517.020 E(ELEC)=-25894.203 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=64.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.987 E(kin)=13.548 temperature=0.764 | | Etotal =14.276 grad(E)=0.111 E(BOND)=18.442 E(ANGL)=13.466 | | E(DIHE)=4.837 E(IMPR)=6.426 E(VDW )=16.536 E(ELEC)=22.169 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=4.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17045.663 E(kin)=2234.631 temperature=125.996 | | Etotal =-19280.294 grad(E)=17.950 E(BOND)=1225.078 E(ANGL)=723.016 | | E(DIHE)=2850.572 E(IMPR)=171.325 E(VDW )=1579.188 E(ELEC)=-25901.045 | | E(HARM)=0.000 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=63.853 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.033 E(kin)=33.862 temperature=1.909 | | Etotal =109.775 grad(E)=0.290 E(BOND)=25.685 E(ANGL)=21.572 | | E(DIHE)=4.328 E(IMPR)=7.480 E(VDW )=56.219 E(ELEC)=102.921 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=4.343 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.00380 0.01158 -0.01447 ang. mom. [amu A/ps] : -17788.48011 -20868.37954 102492.40966 kin. ener. [Kcal/mol] : 0.12726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-17586.742 E(kin)=1756.424 temperature=99.033 | | Etotal =-19343.166 grad(E)=17.889 E(BOND)=1196.539 E(ANGL)=733.703 | | E(DIHE)=2863.491 E(IMPR)=173.103 E(VDW )=1525.577 E(ELEC)=-25902.580 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=61.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18035.786 E(kin)=1783.381 temperature=100.553 | | Etotal =-19819.167 grad(E)=16.071 E(BOND)=1119.659 E(ANGL)=637.391 | | E(DIHE)=2843.529 E(IMPR)=147.888 E(VDW )=1633.876 E(ELEC)=-26268.088 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=62.420 | | 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)=-17865.204 E(kin)=1828.087 temperature=103.074 | | Etotal =-19693.291 grad(E)=16.448 E(BOND)=1131.631 E(ANGL)=645.196 | | E(DIHE)=2850.011 E(IMPR)=153.340 E(VDW )=1549.874 E(ELEC)=-26095.447 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=64.940 | | 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)=139.420 E(kin)=30.369 temperature=1.712 | | Etotal =117.242 grad(E)=0.342 E(BOND)=19.808 E(ANGL)=31.252 | | E(DIHE)=7.066 E(IMPR)=4.778 E(VDW )=34.596 E(ELEC)=100.980 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=5.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18110.261 E(kin)=1778.112 temperature=100.256 | | Etotal =-19888.373 grad(E)=15.953 E(BOND)=1144.611 E(ANGL)=609.361 | | E(DIHE)=2856.021 E(IMPR)=140.969 E(VDW )=1726.361 E(ELEC)=-26434.992 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=62.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18067.476 E(kin)=1782.611 temperature=100.510 | | Etotal =-19850.087 grad(E)=16.006 E(BOND)=1116.596 E(ANGL)=628.146 | | E(DIHE)=2847.296 E(IMPR)=148.143 E(VDW )=1707.122 E(ELEC)=-26366.318 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=62.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.490 E(kin)=12.209 temperature=0.688 | | Etotal =27.196 grad(E)=0.116 E(BOND)=13.625 E(ANGL)=8.459 | | E(DIHE)=3.357 E(IMPR)=3.908 E(VDW )=27.039 E(ELEC)=54.170 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=2.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17966.340 E(kin)=1805.349 temperature=101.792 | | Etotal =-19771.689 grad(E)=16.227 E(BOND)=1124.113 E(ANGL)=636.671 | | E(DIHE)=2848.653 E(IMPR)=150.741 E(VDW )=1628.498 E(ELEC)=-26230.883 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=63.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.128 E(kin)=32.445 temperature=1.829 | | Etotal =115.711 grad(E)=0.338 E(BOND)=18.588 E(ANGL)=24.429 | | E(DIHE)=5.696 E(IMPR)=5.079 E(VDW )=84.533 E(ELEC)=157.824 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=4.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18136.576 E(kin)=1780.849 temperature=100.411 | | Etotal =-19917.425 grad(E)=15.831 E(BOND)=1117.948 E(ANGL)=616.926 | | E(DIHE)=2847.080 E(IMPR)=131.869 E(VDW )=1683.689 E(ELEC)=-26379.961 | | E(HARM)=0.000 E(CDIH)=9.800 E(NCS )=0.000 E(NOE )=55.225 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18140.311 E(kin)=1776.852 temperature=100.185 | | Etotal =-19917.163 grad(E)=15.821 E(BOND)=1110.686 E(ANGL)=605.071 | | E(DIHE)=2846.292 E(IMPR)=144.498 E(VDW )=1696.024 E(ELEC)=-26388.921 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=61.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.140 E(kin)=13.014 temperature=0.734 | | Etotal =11.601 grad(E)=0.089 E(BOND)=13.785 E(ANGL)=9.541 | | E(DIHE)=3.128 E(IMPR)=4.542 E(VDW )=14.228 E(ELEC)=21.676 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=3.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18024.330 E(kin)=1795.850 temperature=101.256 | | Etotal =-19820.180 grad(E)=16.092 E(BOND)=1119.638 E(ANGL)=626.138 | | E(DIHE)=2847.866 E(IMPR)=148.660 E(VDW )=1651.007 E(ELEC)=-26283.562 | | E(HARM)=0.000 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=62.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.221 E(kin)=30.638 temperature=1.727 | | Etotal =116.934 grad(E)=0.340 E(BOND)=18.269 E(ANGL)=25.497 | | E(DIHE)=5.112 E(IMPR)=5.722 E(VDW )=76.450 E(ELEC)=149.374 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18137.557 E(kin)=1786.365 temperature=100.722 | | Etotal =-19923.922 grad(E)=15.866 E(BOND)=1125.674 E(ANGL)=613.424 | | E(DIHE)=2835.298 E(IMPR)=148.048 E(VDW )=1651.181 E(ELEC)=-26370.743 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=64.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18124.130 E(kin)=1774.014 temperature=100.025 | | Etotal =-19898.144 grad(E)=15.860 E(BOND)=1108.862 E(ANGL)=613.949 | | E(DIHE)=2842.183 E(IMPR)=147.638 E(VDW )=1645.975 E(ELEC)=-26323.465 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=60.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.457 E(kin)=11.009 temperature=0.621 | | Etotal =13.002 grad(E)=0.104 E(BOND)=12.364 E(ANGL)=7.221 | | E(DIHE)=4.931 E(IMPR)=5.649 E(VDW )=16.448 E(ELEC)=27.275 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18049.280 E(kin)=1790.391 temperature=100.949 | | Etotal =-19839.671 grad(E)=16.034 E(BOND)=1116.944 E(ANGL)=623.090 | | E(DIHE)=2846.445 E(IMPR)=148.405 E(VDW )=1649.749 E(ELEC)=-26293.538 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=62.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.582 E(kin)=28.700 temperature=1.618 | | Etotal =106.945 grad(E)=0.315 E(BOND)=17.615 E(ANGL)=22.988 | | E(DIHE)=5.633 E(IMPR)=5.721 E(VDW )=66.752 E(ELEC)=131.221 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=4.037 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.01027 -0.01733 0.02364 ang. mom. [amu A/ps] : 199552.95581 28381.31141 4195.15874 kin. ener. [Kcal/mol] : 0.34297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-18611.791 E(kin)=1312.131 temperature=73.983 | | Etotal =-19923.922 grad(E)=15.866 E(BOND)=1125.674 E(ANGL)=613.424 | | E(DIHE)=2835.298 E(IMPR)=148.048 E(VDW )=1651.181 E(ELEC)=-26370.743 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=64.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19018.451 E(kin)=1343.931 temperature=75.776 | | Etotal =-20362.383 grad(E)=13.815 E(BOND)=1015.292 E(ANGL)=535.007 | | E(DIHE)=2841.069 E(IMPR)=123.233 E(VDW )=1704.733 E(ELEC)=-26646.407 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=57.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18871.142 E(kin)=1379.826 temperature=77.799 | | Etotal =-20250.968 grad(E)=14.171 E(BOND)=1027.753 E(ANGL)=539.485 | | E(DIHE)=2837.188 E(IMPR)=136.339 E(VDW )=1631.739 E(ELEC)=-26489.735 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=59.427 | | 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)=125.629 E(kin)=32.705 temperature=1.844 | | Etotal =104.180 grad(E)=0.450 E(BOND)=22.650 E(ANGL)=18.644 | | E(DIHE)=2.524 E(IMPR)=6.540 E(VDW )=30.499 E(ELEC)=87.106 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19108.214 E(kin)=1330.630 temperature=75.026 | | Etotal =-20438.844 grad(E)=13.415 E(BOND)=1031.597 E(ANGL)=521.534 | | E(DIHE)=2844.084 E(IMPR)=126.621 E(VDW )=1778.915 E(ELEC)=-26804.417 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=57.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19072.802 E(kin)=1340.523 temperature=75.583 | | Etotal =-20413.325 grad(E)=13.674 E(BOND)=1014.286 E(ANGL)=515.796 | | E(DIHE)=2844.680 E(IMPR)=128.554 E(VDW )=1748.081 E(ELEC)=-26732.406 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=61.589 | | 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)=27.504 E(kin)=14.593 temperature=0.823 | | Etotal =27.378 grad(E)=0.236 E(BOND)=15.698 E(ANGL)=10.492 | | E(DIHE)=3.147 E(IMPR)=4.897 E(VDW )=31.876 E(ELEC)=58.334 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=3.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18971.972 E(kin)=1360.174 temperature=76.691 | | Etotal =-20332.147 grad(E)=13.923 E(BOND)=1021.019 E(ANGL)=527.641 | | E(DIHE)=2840.934 E(IMPR)=132.447 E(VDW )=1689.910 E(ELEC)=-26611.070 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=60.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.780 E(kin)=32.054 temperature=1.807 | | Etotal =111.317 grad(E)=0.437 E(BOND)=20.617 E(ANGL)=19.213 | | E(DIHE)=4.708 E(IMPR)=6.966 E(VDW )=66.007 E(ELEC)=142.188 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19096.044 E(kin)=1328.294 temperature=74.894 | | Etotal =-20424.337 grad(E)=13.534 E(BOND)=1009.810 E(ANGL)=519.710 | | E(DIHE)=2835.308 E(IMPR)=128.264 E(VDW )=1739.965 E(ELEC)=-26725.921 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=60.718 | | 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)=-19108.599 E(kin)=1328.713 temperature=74.917 | | Etotal =-20437.311 grad(E)=13.598 E(BOND)=1008.333 E(ANGL)=521.404 | | E(DIHE)=2836.303 E(IMPR)=131.583 E(VDW )=1767.611 E(ELEC)=-26769.740 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=60.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.501 E(kin)=11.904 temperature=0.671 | | Etotal =13.785 grad(E)=0.178 E(BOND)=14.337 E(ANGL)=7.988 | | E(DIHE)=4.351 E(IMPR)=3.903 E(VDW )=21.131 E(ELEC)=35.159 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.734 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19017.514 E(kin)=1349.687 temperature=76.100 | | Etotal =-20367.201 grad(E)=13.814 E(BOND)=1016.791 E(ANGL)=525.562 | | E(DIHE)=2839.391 E(IMPR)=132.159 E(VDW )=1715.810 E(ELEC)=-26663.960 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=60.417 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.254 E(kin)=30.857 temperature=1.740 | | Etotal =103.836 grad(E)=0.401 E(BOND)=19.689 E(ANGL)=16.613 | | E(DIHE)=5.085 E(IMPR)=6.131 E(VDW )=66.296 E(ELEC)=139.589 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19087.586 E(kin)=1331.453 temperature=75.072 | | Etotal =-20419.039 grad(E)=13.658 E(BOND)=1014.602 E(ANGL)=526.859 | | E(DIHE)=2846.323 E(IMPR)=126.474 E(VDW )=1732.683 E(ELEC)=-26737.622 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=64.582 | | 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)=-19095.919 E(kin)=1329.501 temperature=74.962 | | Etotal =-20425.420 grad(E)=13.641 E(BOND)=1005.267 E(ANGL)=519.142 | | E(DIHE)=2839.310 E(IMPR)=129.902 E(VDW )=1717.327 E(ELEC)=-26704.575 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=61.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.255 E(kin)=9.411 temperature=0.531 | | Etotal =10.872 grad(E)=0.098 E(BOND)=13.675 E(ANGL)=7.350 | | E(DIHE)=4.763 E(IMPR)=5.027 E(VDW )=13.399 E(ELEC)=14.815 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=2.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19037.115 E(kin)=1344.641 temperature=75.816 | | Etotal =-20381.756 grad(E)=13.771 E(BOND)=1013.910 E(ANGL)=523.957 | | E(DIHE)=2839.371 E(IMPR)=131.595 E(VDW )=1716.190 E(ELEC)=-26674.114 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=60.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.186 E(kin)=28.507 temperature=1.607 | | Etotal =93.550 grad(E)=0.359 E(BOND)=19.037 E(ANGL)=15.107 | | E(DIHE)=5.006 E(IMPR)=5.956 E(VDW )=57.807 E(ELEC)=122.384 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=2.714 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : -0.01257 0.00034 -0.02511 ang. mom. [amu A/ps] : -14914.60258-120386.54930 56882.20310 kin. ener. [Kcal/mol] : 0.28032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-19540.722 E(kin)=878.317 temperature=49.523 | | Etotal =-20419.039 grad(E)=13.658 E(BOND)=1014.602 E(ANGL)=526.859 | | E(DIHE)=2846.323 E(IMPR)=126.474 E(VDW )=1732.683 E(ELEC)=-26737.622 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=64.582 | | 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 786590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20002.654 E(kin)=905.518 temperature=51.056 | | Etotal =-20908.172 grad(E)=11.259 E(BOND)=905.534 E(ANGL)=418.954 | | E(DIHE)=2831.227 E(IMPR)=106.687 E(VDW )=1775.111 E(ELEC)=-27012.650 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=59.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19833.668 E(kin)=943.225 temperature=53.182 | | Etotal =-20776.893 grad(E)=11.747 E(BOND)=918.828 E(ANGL)=443.926 | | E(DIHE)=2837.878 E(IMPR)=110.205 E(VDW )=1724.459 E(ELEC)=-26876.967 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=58.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.573 E(kin)=32.596 temperature=1.838 | | Etotal =121.071 grad(E)=0.515 E(BOND)=19.881 E(ANGL)=23.037 | | E(DIHE)=5.319 E(IMPR)=6.195 E(VDW )=20.800 E(ELEC)=82.380 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=1.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20077.820 E(kin)=894.811 temperature=50.453 | | Etotal =-20972.631 grad(E)=10.897 E(BOND)=923.148 E(ANGL)=414.288 | | E(DIHE)=2837.351 E(IMPR)=103.767 E(VDW )=1831.044 E(ELEC)=-27143.790 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=57.442 | | 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)=-20045.598 E(kin)=895.580 temperature=50.496 | | Etotal =-20941.178 grad(E)=11.110 E(BOND)=901.753 E(ANGL)=421.588 | | E(DIHE)=2832.803 E(IMPR)=107.796 E(VDW )=1804.328 E(ELEC)=-27074.666 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=59.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.830 E(kin)=10.549 temperature=0.595 | | Etotal =20.633 grad(E)=0.193 E(BOND)=14.739 E(ANGL)=9.128 | | E(DIHE)=2.461 E(IMPR)=3.153 E(VDW )=18.619 E(ELEC)=43.640 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=1.373 | | 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)=-19939.633 E(kin)=919.403 temperature=51.839 | | Etotal =-20859.036 grad(E)=11.429 E(BOND)=910.291 E(ANGL)=432.757 | | E(DIHE)=2835.341 E(IMPR)=109.001 E(VDW )=1764.394 E(ELEC)=-26975.816 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=58.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.394 E(kin)=33.977 temperature=1.916 | | Etotal =119.538 grad(E)=0.503 E(BOND)=19.471 E(ANGL)=20.779 | | E(DIHE)=4.859 E(IMPR)=5.061 E(VDW )=44.547 E(ELEC)=118.813 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=1.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20059.884 E(kin)=894.365 temperature=50.427 | | Etotal =-20954.249 grad(E)=11.014 E(BOND)=914.277 E(ANGL)=416.747 | | E(DIHE)=2827.571 E(IMPR)=105.996 E(VDW )=1846.186 E(ELEC)=-27129.731 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=59.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20076.300 E(kin)=884.597 temperature=49.877 | | Etotal =-20960.897 grad(E)=11.020 E(BOND)=903.623 E(ANGL)=415.574 | | E(DIHE)=2833.752 E(IMPR)=107.581 E(VDW )=1847.146 E(ELEC)=-27133.035 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=59.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.398 E(kin)=8.357 temperature=0.471 | | Etotal =12.082 grad(E)=0.128 E(BOND)=16.481 E(ANGL)=6.478 | | E(DIHE)=2.329 E(IMPR)=3.216 E(VDW )=6.623 E(ELEC)=16.905 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=2.633 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19985.188 E(kin)=907.801 temperature=51.185 | | Etotal =-20892.990 grad(E)=11.292 E(BOND)=908.068 E(ANGL)=427.030 | | E(DIHE)=2834.811 E(IMPR)=108.527 E(VDW )=1791.978 E(ELEC)=-27028.223 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=59.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.293 E(kin)=32.590 temperature=1.838 | | Etotal =108.998 grad(E)=0.459 E(BOND)=18.793 E(ANGL)=19.169 | | E(DIHE)=4.255 E(IMPR)=4.579 E(VDW )=53.473 E(ELEC)=122.471 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=1.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20045.426 E(kin)=872.797 temperature=49.211 | | Etotal =-20918.223 grad(E)=11.396 E(BOND)=917.622 E(ANGL)=440.270 | | E(DIHE)=2824.366 E(IMPR)=107.843 E(VDW )=1787.564 E(ELEC)=-27058.148 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=56.790 | | 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)=-20057.700 E(kin)=884.928 temperature=49.895 | | Etotal =-20942.629 grad(E)=11.081 E(BOND)=898.849 E(ANGL)=425.763 | | E(DIHE)=2827.227 E(IMPR)=110.641 E(VDW )=1804.896 E(ELEC)=-27075.219 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=59.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.571 E(kin)=8.106 temperature=0.457 | | Etotal =9.971 grad(E)=0.131 E(BOND)=14.256 E(ANGL)=7.290 | | E(DIHE)=1.525 E(IMPR)=3.610 E(VDW )=19.507 E(ELEC)=26.028 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=1.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20003.316 E(kin)=902.083 temperature=50.863 | | Etotal =-20905.399 grad(E)=11.240 E(BOND)=905.763 E(ANGL)=426.713 | | E(DIHE)=2832.915 E(IMPR)=109.056 E(VDW )=1795.207 E(ELEC)=-27039.972 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=59.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.997 E(kin)=30.184 temperature=1.702 | | Etotal =96.940 grad(E)=0.413 E(BOND)=18.211 E(ANGL)=17.005 | | E(DIHE)=4.995 E(IMPR)=4.452 E(VDW )=47.654 E(ELEC)=108.779 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=1.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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 5950 SELRPN: 979 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 velocity [A/ps] : 0.00746 0.00839 -0.00542 ang. mom. [amu A/ps] : -32967.97708 -55392.80341 -45129.60421 kin. ener. [Kcal/mol] : 0.05527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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)=-20472.045 E(kin)=446.178 temperature=25.157 | | Etotal =-20918.223 grad(E)=11.396 E(BOND)=917.622 E(ANGL)=440.270 | | E(DIHE)=2824.366 E(IMPR)=107.843 E(VDW )=1787.564 E(ELEC)=-27058.148 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=56.790 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20954.938 E(kin)=458.040 temperature=25.826 | | Etotal =-21412.978 grad(E)=7.937 E(BOND)=806.752 E(ANGL)=334.344 | | E(DIHE)=2822.117 E(IMPR)=86.988 E(VDW )=1861.718 E(ELEC)=-27386.605 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=56.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20782.464 E(kin)=502.127 temperature=28.312 | | Etotal =-21284.591 grad(E)=8.577 E(BOND)=813.182 E(ANGL)=352.299 | | E(DIHE)=2823.240 E(IMPR)=93.021 E(VDW )=1801.118 E(ELEC)=-27231.839 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=58.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.096 E(kin)=34.577 temperature=1.950 | | Etotal =118.449 grad(E)=0.724 E(BOND)=21.526 E(ANGL)=22.820 | | E(DIHE)=1.765 E(IMPR)=4.796 E(VDW )=26.186 E(ELEC)=95.963 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=1.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21009.589 E(kin)=444.262 temperature=25.049 | | Etotal =-21453.850 grad(E)=7.556 E(BOND)=821.959 E(ANGL)=323.044 | | E(DIHE)=2828.535 E(IMPR)=85.456 E(VDW )=1898.445 E(ELEC)=-27469.666 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=54.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20988.137 E(kin)=449.583 temperature=25.349 | | Etotal =-21437.720 grad(E)=7.751 E(BOND)=797.408 E(ANGL)=326.212 | | E(DIHE)=2825.866 E(IMPR)=86.739 E(VDW )=1901.906 E(ELEC)=-27437.476 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=57.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.467 E(kin)=9.538 temperature=0.538 | | Etotal =15.283 grad(E)=0.245 E(BOND)=13.004 E(ANGL)=6.108 | | E(DIHE)=1.777 E(IMPR)=2.549 E(VDW )=15.990 E(ELEC)=27.741 | | E(HARM)=0.000 E(CDIH)=0.460 E(NCS )=0.000 E(NOE )=1.510 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20885.301 E(kin)=475.855 temperature=26.830 | | Etotal =-21361.155 grad(E)=8.164 E(BOND)=805.295 E(ANGL)=339.255 | | E(DIHE)=2824.553 E(IMPR)=89.880 E(VDW )=1851.512 E(ELEC)=-27334.657 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=57.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.123 E(kin)=36.517 temperature=2.059 | | Etotal =113.991 grad(E)=0.680 E(BOND)=19.453 E(ANGL)=21.193 | | E(DIHE)=2.205 E(IMPR)=4.961 E(VDW )=54.865 E(ELEC)=124.743 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=1.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21007.218 E(kin)=451.140 temperature=25.437 | | Etotal =-21458.358 grad(E)=7.525 E(BOND)=803.695 E(ANGL)=322.419 | | E(DIHE)=2822.918 E(IMPR)=83.536 E(VDW )=1885.934 E(ELEC)=-27439.524 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=57.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21010.141 E(kin)=443.341 temperature=24.997 | | Etotal =-21453.482 grad(E)=7.664 E(BOND)=794.284 E(ANGL)=324.614 | | E(DIHE)=2822.983 E(IMPR)=86.112 E(VDW )=1880.900 E(ELEC)=-27425.046 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=57.688 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.607 E(kin)=7.347 temperature=0.414 | | Etotal =7.568 grad(E)=0.170 E(BOND)=11.960 E(ANGL)=4.923 | | E(DIHE)=1.915 E(IMPR)=2.278 E(VDW )=10.325 E(ELEC)=21.239 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=1.509 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20926.914 E(kin)=465.017 temperature=26.219 | | Etotal =-21391.931 grad(E)=7.997 E(BOND)=801.625 E(ANGL)=334.375 | | E(DIHE)=2824.030 E(IMPR)=88.624 E(VDW )=1861.308 E(ELEC)=-27364.787 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=57.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.042 E(kin)=33.792 temperature=1.905 | | Etotal =102.840 grad(E)=0.611 E(BOND)=18.081 E(ANGL)=18.846 | | E(DIHE)=2.239 E(IMPR)=4.615 E(VDW )=47.268 E(ELEC)=111.085 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=1.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20975.655 E(kin)=433.229 temperature=24.427 | | Etotal =-21408.884 grad(E)=8.012 E(BOND)=807.621 E(ANGL)=340.729 | | E(DIHE)=2832.609 E(IMPR)=88.467 E(VDW )=1877.355 E(ELEC)=-27417.478 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=57.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20995.428 E(kin)=439.288 temperature=24.769 | | Etotal =-21434.715 grad(E)=7.734 E(BOND)=795.317 E(ANGL)=326.371 | | E(DIHE)=2829.627 E(IMPR)=86.082 E(VDW )=1874.393 E(ELEC)=-27408.416 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=57.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.357 E(kin)=4.113 temperature=0.232 | | Etotal =11.526 grad(E)=0.088 E(BOND)=11.119 E(ANGL)=6.085 | | E(DIHE)=4.165 E(IMPR)=1.503 E(VDW )=8.669 E(ELEC)=13.477 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=1.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20944.042 E(kin)=458.585 temperature=25.857 | | Etotal =-21402.627 grad(E)=7.931 E(BOND)=800.048 E(ANGL)=332.374 | | E(DIHE)=2825.429 E(IMPR)=87.988 E(VDW )=1864.579 E(ELEC)=-27375.694 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=57.743 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.068 E(kin)=31.381 temperature=1.769 | | Etotal =91.151 grad(E)=0.543 E(BOND)=16.839 E(ANGL)=16.960 | | E(DIHE)=3.738 E(IMPR)=4.213 E(VDW )=41.552 E(ELEC)=98.271 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10915 -37.04954 -17.21164 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= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21408.884 grad(E)=8.012 E(BOND)=807.621 E(ANGL)=340.729 | | E(DIHE)=2832.609 E(IMPR)=88.467 E(VDW )=1877.355 E(ELEC)=-27417.478 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=57.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21416.777 grad(E)=7.774 E(BOND)=803.880 E(ANGL)=337.395 | | E(DIHE)=2832.558 E(IMPR)=87.842 E(VDW )=1877.238 E(ELEC)=-27417.464 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=57.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21477.030 grad(E)=5.778 E(BOND)=774.409 E(ANGL)=312.414 | | E(DIHE)=2832.136 E(IMPR)=83.624 E(VDW )=1876.257 E(ELEC)=-27417.334 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=57.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21542.857 grad(E)=4.531 E(BOND)=733.121 E(ANGL)=289.779 | | E(DIHE)=2831.368 E(IMPR)=84.518 E(VDW )=1874.338 E(ELEC)=-27416.996 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=56.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21561.423 grad(E)=7.072 E(BOND)=708.904 E(ANGL)=283.360 | | E(DIHE)=2831.188 E(IMPR)=99.486 E(VDW )=1871.617 E(ELEC)=-27416.743 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=56.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21570.194 grad(E)=4.210 E(BOND)=715.230 E(ANGL)=284.906 | | E(DIHE)=2831.221 E(IMPR)=81.900 E(VDW )=1872.545 E(ELEC)=-27416.835 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=56.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21602.712 grad(E)=2.312 E(BOND)=700.135 E(ANGL)=276.720 | | E(DIHE)=2831.339 E(IMPR)=75.463 E(VDW )=1869.947 E(ELEC)=-27416.979 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=56.536 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21608.109 grad(E)=2.697 E(BOND)=697.735 E(ANGL)=274.578 | | E(DIHE)=2831.475 E(IMPR)=76.036 E(VDW )=1868.518 E(ELEC)=-27417.069 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=56.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.498 grad(E)=3.402 E(BOND)=692.345 E(ANGL)=270.921 | | E(DIHE)=2830.951 E(IMPR)=77.027 E(VDW )=1865.864 E(ELEC)=-27417.892 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=56.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.035 grad(E)=2.789 E(BOND)=692.865 E(ANGL)=271.269 | | E(DIHE)=2831.024 E(IMPR)=74.928 E(VDW )=1866.297 E(ELEC)=-27417.752 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=56.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.163 grad(E)=2.629 E(BOND)=687.945 E(ANGL)=267.807 | | E(DIHE)=2830.621 E(IMPR)=74.331 E(VDW )=1863.478 E(ELEC)=-27419.394 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=56.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.286 grad(E)=2.883 E(BOND)=687.723 E(ANGL)=267.630 | | E(DIHE)=2830.586 E(IMPR)=75.106 E(VDW )=1863.204 E(ELEC)=-27419.561 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=56.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21653.573 grad(E)=1.859 E(BOND)=684.833 E(ANGL)=263.790 | | E(DIHE)=2830.566 E(IMPR)=70.910 E(VDW )=1859.545 E(ELEC)=-27423.039 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=56.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21655.169 grad(E)=2.331 E(BOND)=685.220 E(ANGL)=263.305 | | E(DIHE)=2830.612 E(IMPR)=72.112 E(VDW )=1858.216 E(ELEC)=-27424.398 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=56.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21669.488 grad(E)=2.397 E(BOND)=684.430 E(ANGL)=259.573 | | E(DIHE)=2830.193 E(IMPR)=72.463 E(VDW )=1854.569 E(ELEC)=-27430.538 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=56.169 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.640 grad(E)=2.656 E(BOND)=684.770 E(ANGL)=259.408 | | E(DIHE)=2830.155 E(IMPR)=73.233 E(VDW )=1854.184 E(ELEC)=-27431.233 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=56.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.814 grad(E)=2.652 E(BOND)=687.724 E(ANGL)=256.586 | | E(DIHE)=2829.887 E(IMPR)=72.559 E(VDW )=1850.221 E(ELEC)=-27440.828 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=56.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21683.820 grad(E)=2.599 E(BOND)=687.606 E(ANGL)=256.604 | | E(DIHE)=2829.891 E(IMPR)=72.392 E(VDW )=1850.293 E(ELEC)=-27440.638 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=56.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.117 grad(E)=2.076 E(BOND)=688.632 E(ANGL)=253.700 | | E(DIHE)=2830.134 E(IMPR)=71.921 E(VDW )=1847.030 E(ELEC)=-27452.602 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=56.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21702.520 grad(E)=2.686 E(BOND)=690.498 E(ANGL)=253.796 | | E(DIHE)=2830.262 E(IMPR)=73.889 E(VDW )=1845.989 E(ELEC)=-27457.085 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=56.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21706.505 grad(E)=4.890 E(BOND)=697.432 E(ANGL)=254.005 | | E(DIHE)=2830.204 E(IMPR)=83.437 E(VDW )=1842.696 E(ELEC)=-27474.452 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=56.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21712.983 grad(E)=2.470 E(BOND)=692.964 E(ANGL)=253.216 | | E(DIHE)=2830.205 E(IMPR)=73.382 E(VDW )=1843.956 E(ELEC)=-27466.833 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=56.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.421 grad(E)=1.482 E(BOND)=694.928 E(ANGL)=251.435 | | E(DIHE)=2830.060 E(IMPR)=71.172 E(VDW )=1842.401 E(ELEC)=-27474.481 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=56.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21725.488 grad(E)=1.828 E(BOND)=696.958 E(ANGL)=251.305 | | E(DIHE)=2830.022 E(IMPR)=71.892 E(VDW )=1841.875 E(ELEC)=-27477.621 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=56.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21731.535 grad(E)=2.164 E(BOND)=697.860 E(ANGL)=249.657 | | E(DIHE)=2830.109 E(IMPR)=71.741 E(VDW )=1840.828 E(ELEC)=-27481.718 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=56.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21731.618 grad(E)=1.929 E(BOND)=697.632 E(ANGL)=249.749 | | E(DIHE)=2830.097 E(IMPR)=71.277 E(VDW )=1840.924 E(ELEC)=-27481.293 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=56.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.246 grad(E)=1.676 E(BOND)=697.048 E(ANGL)=248.389 | | E(DIHE)=2830.087 E(IMPR)=70.452 E(VDW )=1840.076 E(ELEC)=-27484.136 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=56.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21738.290 grad(E)=1.816 E(BOND)=697.104 E(ANGL)=248.332 | | E(DIHE)=2830.089 E(IMPR)=70.732 E(VDW )=1840.012 E(ELEC)=-27484.387 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=56.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.083 grad(E)=1.250 E(BOND)=694.663 E(ANGL)=247.222 | | E(DIHE)=2829.862 E(IMPR)=69.379 E(VDW )=1839.437 E(ELEC)=-27487.299 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=56.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.812 grad(E)=1.721 E(BOND)=693.986 E(ANGL)=247.420 | | E(DIHE)=2829.708 E(IMPR)=70.433 E(VDW )=1839.119 E(ELEC)=-27490.032 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=56.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21759.415 grad(E)=1.638 E(BOND)=690.830 E(ANGL)=248.190 | | E(DIHE)=2829.610 E(IMPR)=70.963 E(VDW )=1838.775 E(ELEC)=-27496.949 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=55.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21759.466 grad(E)=1.523 E(BOND)=690.775 E(ANGL)=247.998 | | E(DIHE)=2829.611 E(IMPR)=70.679 E(VDW )=1838.772 E(ELEC)=-27496.485 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=55.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21760.810 grad(E)=3.246 E(BOND)=689.278 E(ANGL)=247.825 | | E(DIHE)=2829.511 E(IMPR)=75.113 E(VDW )=1839.196 E(ELEC)=-27500.650 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=55.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-21763.605 grad(E)=1.646 E(BOND)=689.304 E(ANGL)=247.561 | | E(DIHE)=2829.546 E(IMPR)=70.800 E(VDW )=1838.947 E(ELEC)=-27498.780 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=55.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.437 grad(E)=1.256 E(BOND)=687.934 E(ANGL)=246.928 | | E(DIHE)=2829.317 E(IMPR)=70.253 E(VDW )=1839.246 E(ELEC)=-27500.995 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=55.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21768.575 grad(E)=1.473 E(BOND)=687.842 E(ANGL)=246.935 | | E(DIHE)=2829.275 E(IMPR)=70.625 E(VDW )=1839.325 E(ELEC)=-27501.437 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=55.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21774.079 grad(E)=1.329 E(BOND)=687.027 E(ANGL)=246.044 | | E(DIHE)=2828.972 E(IMPR)=70.183 E(VDW )=1839.827 E(ELEC)=-27504.922 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=55.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21775.055 grad(E)=1.961 E(BOND)=687.084 E(ANGL)=245.867 | | E(DIHE)=2828.797 E(IMPR)=71.328 E(VDW )=1840.224 E(ELEC)=-27507.117 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=55.547 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21780.805 grad(E)=1.659 E(BOND)=688.754 E(ANGL)=246.017 | | E(DIHE)=2828.335 E(IMPR)=70.471 E(VDW )=1841.599 E(ELEC)=-27514.761 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=55.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21780.879 grad(E)=1.478 E(BOND)=688.463 E(ANGL)=245.908 | | E(DIHE)=2828.379 E(IMPR)=70.148 E(VDW )=1841.440 E(ELEC)=-27513.991 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=55.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.522 grad(E)=1.121 E(BOND)=689.259 E(ANGL)=245.751 | | E(DIHE)=2828.053 E(IMPR)=69.407 E(VDW )=1842.351 E(ELEC)=-27519.158 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=55.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21786.407 grad(E)=1.588 E(BOND)=690.360 E(ANGL)=245.992 | | E(DIHE)=2827.860 E(IMPR)=70.088 E(VDW )=1843.025 E(ELEC)=-27522.590 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=55.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21790.478 grad(E)=1.836 E(BOND)=692.650 E(ANGL)=245.913 | | E(DIHE)=2827.581 E(IMPR)=70.379 E(VDW )=1845.071 E(ELEC)=-27531.041 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=55.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21790.782 grad(E)=1.415 E(BOND)=691.952 E(ANGL)=245.788 | | E(DIHE)=2827.635 E(IMPR)=69.573 E(VDW )=1844.615 E(ELEC)=-27529.285 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=55.506 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.227 grad(E)=1.059 E(BOND)=692.044 E(ANGL)=244.930 | | E(DIHE)=2827.476 E(IMPR)=69.246 E(VDW )=1846.007 E(ELEC)=-27533.930 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=55.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21795.603 grad(E)=1.362 E(BOND)=692.444 E(ANGL)=244.810 | | E(DIHE)=2827.432 E(IMPR)=69.811 E(VDW )=1846.586 E(ELEC)=-27535.722 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=55.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21799.405 grad(E)=1.631 E(BOND)=692.816 E(ANGL)=244.240 | | E(DIHE)=2826.961 E(IMPR)=70.060 E(VDW )=1848.584 E(ELEC)=-27541.286 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=55.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21799.492 grad(E)=1.407 E(BOND)=692.635 E(ANGL)=244.237 | | E(DIHE)=2827.018 E(IMPR)=69.681 E(VDW )=1848.308 E(ELEC)=-27540.563 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=55.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21801.982 grad(E)=1.748 E(BOND)=693.106 E(ANGL)=243.900 | | E(DIHE)=2826.689 E(IMPR)=70.539 E(VDW )=1850.072 E(ELEC)=-27545.761 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=55.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21802.352 grad(E)=1.231 E(BOND)=692.824 E(ANGL)=243.881 | | E(DIHE)=2826.770 E(IMPR)=69.585 E(VDW )=1849.585 E(ELEC)=-27544.389 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=55.915 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21805.613 grad(E)=0.874 E(BOND)=692.554 E(ANGL)=243.433 | | E(DIHE)=2826.568 E(IMPR)=69.235 E(VDW )=1850.530 E(ELEC)=-27547.536 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=56.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-21806.637 grad(E)=1.240 E(BOND)=692.911 E(ANGL)=243.424 | | E(DIHE)=2826.400 E(IMPR)=69.841 E(VDW )=1851.500 E(ELEC)=-27550.535 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=56.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21809.570 grad(E)=1.978 E(BOND)=691.847 E(ANGL)=242.708 | | E(DIHE)=2825.869 E(IMPR)=71.347 E(VDW )=1853.523 E(ELEC)=-27555.107 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=56.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21809.895 grad(E)=1.473 E(BOND)=691.924 E(ANGL)=242.745 | | E(DIHE)=2825.991 E(IMPR)=70.315 E(VDW )=1853.012 E(ELEC)=-27554.014 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=56.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21813.831 grad(E)=0.901 E(BOND)=690.816 E(ANGL)=242.067 | | E(DIHE)=2825.592 E(IMPR)=69.295 E(VDW )=1854.505 E(ELEC)=-27556.533 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=56.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21814.010 grad(E)=1.069 E(BOND)=690.771 E(ANGL)=242.038 | | E(DIHE)=2825.494 E(IMPR)=69.440 E(VDW )=1854.927 E(ELEC)=-27557.192 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=56.745 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21817.045 grad(E)=0.743 E(BOND)=689.668 E(ANGL)=241.408 | | E(DIHE)=2825.257 E(IMPR)=68.765 E(VDW )=1855.918 E(ELEC)=-27558.603 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=56.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21817.612 grad(E)=1.011 E(BOND)=689.396 E(ANGL)=241.302 | | E(DIHE)=2825.112 E(IMPR)=68.902 E(VDW )=1856.612 E(ELEC)=-27559.526 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=56.839 | | 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= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-21819.440 grad(E)=1.754 E(BOND)=689.390 E(ANGL)=241.484 | | E(DIHE)=2824.811 E(IMPR)=69.657 E(VDW )=1858.236 E(ELEC)=-27563.650 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=56.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21819.861 grad(E)=1.185 E(BOND)=689.191 E(ANGL)=241.309 | | E(DIHE)=2824.897 E(IMPR)=68.807 E(VDW )=1857.727 E(ELEC)=-27562.406 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=56.853 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21821.911 grad(E)=1.115 E(BOND)=689.688 E(ANGL)=241.572 | | E(DIHE)=2824.723 E(IMPR)=68.627 E(VDW )=1858.948 E(ELEC)=-27566.102 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=56.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21821.927 grad(E)=1.019 E(BOND)=689.614 E(ANGL)=241.528 | | E(DIHE)=2824.736 E(IMPR)=68.520 E(VDW )=1858.845 E(ELEC)=-27565.801 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=56.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21824.232 grad(E)=0.733 E(BOND)=689.938 E(ANGL)=241.336 | | E(DIHE)=2824.637 E(IMPR)=68.102 E(VDW )=1859.672 E(ELEC)=-27568.546 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=56.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.025 grad(E)=1.053 E(BOND)=690.683 E(ANGL)=241.443 | | E(DIHE)=2824.551 E(IMPR)=68.435 E(VDW )=1860.565 E(ELEC)=-27571.352 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=56.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21827.319 grad(E)=1.419 E(BOND)=691.575 E(ANGL)=240.779 | | E(DIHE)=2824.435 E(IMPR)=69.153 E(VDW )=1862.471 E(ELEC)=-27576.300 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=56.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21827.484 grad(E)=1.107 E(BOND)=691.256 E(ANGL)=240.825 | | E(DIHE)=2824.455 E(IMPR)=68.620 E(VDW )=1862.063 E(ELEC)=-27575.284 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=56.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21829.970 grad(E)=0.893 E(BOND)=691.834 E(ANGL)=240.484 | | E(DIHE)=2824.357 E(IMPR)=68.164 E(VDW )=1863.738 E(ELEC)=-27579.025 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=56.724 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21829.970 grad(E)=0.903 E(BOND)=691.847 E(ANGL)=240.485 | | E(DIHE)=2824.356 E(IMPR)=68.173 E(VDW )=1863.757 E(ELEC)=-27579.065 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=56.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21832.155 grad(E)=0.753 E(BOND)=691.995 E(ANGL)=240.557 | | E(DIHE)=2824.290 E(IMPR)=67.888 E(VDW )=1864.986 E(ELEC)=-27582.279 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=56.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21832.409 grad(E)=1.025 E(BOND)=692.301 E(ANGL)=240.740 | | E(DIHE)=2824.265 E(IMPR)=68.110 E(VDW )=1865.593 E(ELEC)=-27583.805 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=56.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21833.806 grad(E)=1.456 E(BOND)=693.357 E(ANGL)=241.532 | | E(DIHE)=2824.239 E(IMPR)=68.284 E(VDW )=1867.629 E(ELEC)=-27589.148 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=56.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21834.117 grad(E)=0.974 E(BOND)=692.921 E(ANGL)=241.216 | | E(DIHE)=2824.244 E(IMPR)=67.725 E(VDW )=1867.005 E(ELEC)=-27587.552 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=56.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21836.245 grad(E)=0.668 E(BOND)=693.256 E(ANGL)=241.245 | | E(DIHE)=2824.211 E(IMPR)=67.318 E(VDW )=1868.267 E(ELEC)=-27590.786 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=56.459 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21836.601 grad(E)=0.897 E(BOND)=693.740 E(ANGL)=241.443 | | E(DIHE)=2824.202 E(IMPR)=67.492 E(VDW )=1869.066 E(ELEC)=-27592.751 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=56.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21838.796 grad(E)=0.913 E(BOND)=693.465 E(ANGL)=240.953 | | E(DIHE)=2823.938 E(IMPR)=67.564 E(VDW )=1870.863 E(ELEC)=-27595.694 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=56.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21838.800 grad(E)=0.954 E(BOND)=693.476 E(ANGL)=240.947 | | E(DIHE)=2823.927 E(IMPR)=67.619 E(VDW )=1870.948 E(ELEC)=-27595.829 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=56.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21839.771 grad(E)=1.626 E(BOND)=692.519 E(ANGL)=240.431 | | E(DIHE)=2823.716 E(IMPR)=68.843 E(VDW )=1872.880 E(ELEC)=-27598.189 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=56.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21840.212 grad(E)=0.986 E(BOND)=692.735 E(ANGL)=240.536 | | E(DIHE)=2823.789 E(IMPR)=67.849 E(VDW )=1872.172 E(ELEC)=-27597.346 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=56.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.017 grad(E)=0.610 E(BOND)=691.891 E(ANGL)=240.251 | | E(DIHE)=2823.715 E(IMPR)=67.613 E(VDW )=1873.459 E(ELEC)=-27598.949 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=56.273 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21842.168 grad(E)=0.754 E(BOND)=691.718 E(ANGL)=240.234 | | E(DIHE)=2823.690 E(IMPR)=67.793 E(VDW )=1873.971 E(ELEC)=-27599.565 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=56.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21843.800 grad(E)=0.542 E(BOND)=691.311 E(ANGL)=240.419 | | E(DIHE)=2823.532 E(IMPR)=67.472 E(VDW )=1875.232 E(ELEC)=-27601.722 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=56.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.158 grad(E)=0.759 E(BOND)=691.313 E(ANGL)=240.759 | | E(DIHE)=2823.426 E(IMPR)=67.515 E(VDW )=1876.185 E(ELEC)=-27603.306 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=56.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-21845.067 grad(E)=1.429 E(BOND)=691.351 E(ANGL)=240.616 | | E(DIHE)=2823.298 E(IMPR)=68.386 E(VDW )=1878.451 E(ELEC)=-27607.253 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=56.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21845.447 grad(E)=0.887 E(BOND)=691.208 E(ANGL)=240.584 | | E(DIHE)=2823.339 E(IMPR)=67.618 E(VDW )=1877.640 E(ELEC)=-27605.867 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=56.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21846.999 grad(E)=0.667 E(BOND)=691.209 E(ANGL)=240.082 | | E(DIHE)=2823.364 E(IMPR)=67.279 E(VDW )=1879.094 E(ELEC)=-27608.210 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=56.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21847.067 grad(E)=0.805 E(BOND)=691.299 E(ANGL)=240.010 | | E(DIHE)=2823.374 E(IMPR)=67.360 E(VDW )=1879.475 E(ELEC)=-27608.809 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=56.408 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21848.595 grad(E)=0.806 E(BOND)=691.337 E(ANGL)=239.556 | | E(DIHE)=2823.270 E(IMPR)=67.178 E(VDW )=1880.969 E(ELEC)=-27611.231 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=56.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21848.624 grad(E)=0.925 E(BOND)=691.388 E(ANGL)=239.516 | | E(DIHE)=2823.256 E(IMPR)=67.273 E(VDW )=1881.209 E(ELEC)=-27611.612 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=56.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.947 grad(E)=0.931 E(BOND)=692.046 E(ANGL)=239.307 | | E(DIHE)=2823.081 E(IMPR)=67.271 E(VDW )=1883.055 E(ELEC)=-27615.116 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=56.510 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21849.978 grad(E)=0.801 E(BOND)=691.921 E(ANGL)=239.308 | | E(DIHE)=2823.103 E(IMPR)=67.143 E(VDW )=1882.810 E(ELEC)=-27614.661 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=56.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.296 grad(E)=0.610 E(BOND)=692.547 E(ANGL)=239.198 | | E(DIHE)=2823.020 E(IMPR)=67.109 E(VDW )=1884.071 E(ELEC)=-27617.596 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=56.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21851.423 grad(E)=0.798 E(BOND)=692.913 E(ANGL)=239.222 | | E(DIHE)=2822.991 E(IMPR)=67.325 E(VDW )=1884.612 E(ELEC)=-27618.830 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=56.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21852.443 grad(E)=1.033 E(BOND)=693.869 E(ANGL)=239.257 | | E(DIHE)=2822.851 E(IMPR)=67.721 E(VDW )=1886.409 E(ELEC)=-27622.856 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=56.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21852.538 grad(E)=0.778 E(BOND)=693.591 E(ANGL)=239.207 | | E(DIHE)=2822.882 E(IMPR)=67.423 E(VDW )=1885.997 E(ELEC)=-27621.948 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=56.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21853.852 grad(E)=0.556 E(BOND)=693.936 E(ANGL)=239.093 | | E(DIHE)=2822.823 E(IMPR)=67.073 E(VDW )=1887.352 E(ELEC)=-27624.419 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=56.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21853.939 grad(E)=0.692 E(BOND)=694.150 E(ANGL)=239.114 | | E(DIHE)=2822.809 E(IMPR)=67.128 E(VDW )=1887.811 E(ELEC)=-27625.238 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=56.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21855.428 grad(E)=0.578 E(BOND)=694.066 E(ANGL)=238.720 | | E(DIHE)=2822.730 E(IMPR)=66.885 E(VDW )=1889.238 E(ELEC)=-27627.294 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=56.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21855.619 grad(E)=0.797 E(BOND)=694.195 E(ANGL)=238.639 | | E(DIHE)=2822.699 E(IMPR)=66.992 E(VDW )=1889.980 E(ELEC)=-27628.334 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=56.374 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21856.353 grad(E)=1.366 E(BOND)=694.386 E(ANGL)=238.832 | | E(DIHE)=2822.487 E(IMPR)=67.483 E(VDW )=1892.273 E(ELEC)=-27631.965 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=56.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21856.693 grad(E)=0.825 E(BOND)=694.219 E(ANGL)=238.697 | | E(DIHE)=2822.561 E(IMPR)=66.886 E(VDW )=1891.436 E(ELEC)=-27630.661 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=56.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.034 grad(E)=0.547 E(BOND)=694.251 E(ANGL)=239.066 | | E(DIHE)=2822.423 E(IMPR)=66.557 E(VDW )=1892.918 E(ELEC)=-27633.437 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=56.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21858.122 grad(E)=0.672 E(BOND)=694.363 E(ANGL)=239.256 | | E(DIHE)=2822.382 E(IMPR)=66.607 E(VDW )=1893.415 E(ELEC)=-27634.347 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=56.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21859.227 grad(E)=0.687 E(BOND)=694.019 E(ANGL)=239.546 | | E(DIHE)=2822.357 E(IMPR)=66.436 E(VDW )=1894.876 E(ELEC)=-27636.752 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=56.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21859.257 grad(E)=0.810 E(BOND)=693.999 E(ANGL)=239.630 | | E(DIHE)=2822.354 E(IMPR)=66.503 E(VDW )=1895.166 E(ELEC)=-27637.221 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=56.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21860.140 grad(E)=0.839 E(BOND)=693.594 E(ANGL)=239.844 | | E(DIHE)=2822.323 E(IMPR)=66.434 E(VDW )=1896.952 E(ELEC)=-27639.679 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=56.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21860.186 grad(E)=0.669 E(BOND)=693.629 E(ANGL)=239.779 | | E(DIHE)=2822.328 E(IMPR)=66.312 E(VDW )=1896.623 E(ELEC)=-27639.232 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=56.497 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21861.138 grad(E)=0.468 E(BOND)=693.217 E(ANGL)=239.496 | | E(DIHE)=2822.281 E(IMPR)=66.268 E(VDW )=1897.592 E(ELEC)=-27640.338 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=56.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21861.503 grad(E)=0.642 E(BOND)=692.970 E(ANGL)=239.321 | | E(DIHE)=2822.237 E(IMPR)=66.514 E(VDW )=1898.687 E(ELEC)=-27641.560 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=56.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21862.667 grad(E)=0.754 E(BOND)=693.028 E(ANGL)=238.731 | | E(DIHE)=2822.210 E(IMPR)=66.794 E(VDW )=1900.613 E(ELEC)=-27644.362 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=56.555 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21862.669 grad(E)=0.720 E(BOND)=693.012 E(ANGL)=238.748 | | E(DIHE)=2822.211 E(IMPR)=66.752 E(VDW )=1900.525 E(ELEC)=-27644.237 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=56.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21863.679 grad(E)=0.771 E(BOND)=693.611 E(ANGL)=238.736 | | E(DIHE)=2822.177 E(IMPR)=66.784 E(VDW )=1902.423 E(ELEC)=-27647.712 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=56.496 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21863.697 grad(E)=0.674 E(BOND)=693.513 E(ANGL)=238.717 | | E(DIHE)=2822.180 E(IMPR)=66.695 E(VDW )=1902.195 E(ELEC)=-27647.301 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=56.503 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21864.831 grad(E)=0.503 E(BOND)=694.095 E(ANGL)=238.995 | | E(DIHE)=2822.100 E(IMPR)=66.486 E(VDW )=1903.689 E(ELEC)=-27650.416 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=56.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21864.913 grad(E)=0.636 E(BOND)=694.390 E(ANGL)=239.151 | | E(DIHE)=2822.077 E(IMPR)=66.558 E(VDW )=1904.220 E(ELEC)=-27651.504 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=56.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21865.830 grad(E)=0.870 E(BOND)=695.044 E(ANGL)=239.208 | | E(DIHE)=2821.921 E(IMPR)=66.812 E(VDW )=1905.873 E(ELEC)=-27654.667 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=56.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21865.851 grad(E)=0.753 E(BOND)=694.928 E(ANGL)=239.180 | | E(DIHE)=2821.940 E(IMPR)=66.697 E(VDW )=1905.656 E(ELEC)=-27654.256 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=56.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.752 grad(E)=0.637 E(BOND)=695.494 E(ANGL)=239.083 | | E(DIHE)=2821.887 E(IMPR)=66.643 E(VDW )=1907.050 E(ELEC)=-27656.773 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=56.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21866.753 grad(E)=0.612 E(BOND)=695.464 E(ANGL)=239.082 | | E(DIHE)=2821.889 E(IMPR)=66.622 E(VDW )=1906.994 E(ELEC)=-27656.674 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=56.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.614 grad(E)=0.462 E(BOND)=695.660 E(ANGL)=239.025 | | E(DIHE)=2821.865 E(IMPR)=66.482 E(VDW )=1907.906 E(ELEC)=-27658.424 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=56.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21867.833 grad(E)=0.671 E(BOND)=695.970 E(ANGL)=239.063 | | E(DIHE)=2821.853 E(IMPR)=66.582 E(VDW )=1908.666 E(ELEC)=-27659.856 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=56.170 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21868.424 grad(E)=1.084 E(BOND)=696.590 E(ANGL)=239.093 | | E(DIHE)=2821.794 E(IMPR)=67.074 E(VDW )=1910.410 E(ELEC)=-27663.348 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=56.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21868.577 grad(E)=0.717 E(BOND)=696.344 E(ANGL)=239.049 | | E(DIHE)=2821.811 E(IMPR)=66.683 E(VDW )=1909.861 E(ELEC)=-27662.263 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=56.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.562 grad(E)=0.478 E(BOND)=696.554 E(ANGL)=238.963 | | E(DIHE)=2821.809 E(IMPR)=66.667 E(VDW )=1911.102 E(ELEC)=-27664.625 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=56.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21869.678 grad(E)=0.615 E(BOND)=696.747 E(ANGL)=238.986 | | E(DIHE)=2821.814 E(IMPR)=66.835 E(VDW )=1911.707 E(ELEC)=-27665.756 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=56.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.770 grad(E)=0.438 E(BOND)=696.426 E(ANGL)=238.987 | | E(DIHE)=2821.799 E(IMPR)=66.598 E(VDW )=1912.992 E(ELEC)=-27667.596 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=56.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21870.920 grad(E)=0.583 E(BOND)=696.390 E(ANGL)=239.077 | | E(DIHE)=2821.797 E(IMPR)=66.649 E(VDW )=1913.688 E(ELEC)=-27668.570 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=56.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-21871.746 grad(E)=0.875 E(BOND)=695.661 E(ANGL)=238.970 | | E(DIHE)=2821.797 E(IMPR)=66.613 E(VDW )=1915.504 E(ELEC)=-27670.421 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=56.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21871.807 grad(E)=0.683 E(BOND)=695.753 E(ANGL)=238.956 | | E(DIHE)=2821.795 E(IMPR)=66.498 E(VDW )=1915.121 E(ELEC)=-27670.038 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=56.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.516 grad(E)=0.707 E(BOND)=695.535 E(ANGL)=238.872 | | E(DIHE)=2821.857 E(IMPR)=66.279 E(VDW )=1916.578 E(ELEC)=-27671.799 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=56.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21872.546 grad(E)=0.580 E(BOND)=695.541 E(ANGL)=238.866 | | E(DIHE)=2821.846 E(IMPR)=66.223 E(VDW )=1916.331 E(ELEC)=-27671.505 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=56.331 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.301 grad(E)=0.454 E(BOND)=695.660 E(ANGL)=238.729 | | E(DIHE)=2821.877 E(IMPR)=66.187 E(VDW )=1917.173 E(ELEC)=-27673.068 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=56.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21873.436 grad(E)=0.646 E(BOND)=695.832 E(ANGL)=238.707 | | E(DIHE)=2821.900 E(IMPR)=66.325 E(VDW )=1917.717 E(ELEC)=-27674.063 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=56.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.968 grad(E)=0.886 E(BOND)=696.325 E(ANGL)=238.601 | | E(DIHE)=2821.918 E(IMPR)=66.651 E(VDW )=1919.160 E(ELEC)=-27676.766 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=56.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21874.071 grad(E)=0.606 E(BOND)=696.143 E(ANGL)=238.605 | | E(DIHE)=2821.912 E(IMPR)=66.377 E(VDW )=1918.742 E(ELEC)=-27675.992 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=56.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.838 grad(E)=0.437 E(BOND)=696.157 E(ANGL)=238.424 | | E(DIHE)=2821.912 E(IMPR)=66.328 E(VDW )=1919.640 E(ELEC)=-27677.412 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=56.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21874.958 grad(E)=0.591 E(BOND)=696.263 E(ANGL)=238.378 | | E(DIHE)=2821.915 E(IMPR)=66.445 E(VDW )=1920.170 E(ELEC)=-27678.237 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=56.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21875.600 grad(E)=0.810 E(BOND)=696.058 E(ANGL)=238.298 | | E(DIHE)=2821.880 E(IMPR)=66.683 E(VDW )=1921.434 E(ELEC)=-27679.951 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=56.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21875.642 grad(E)=0.638 E(BOND)=696.069 E(ANGL)=238.292 | | E(DIHE)=2821.887 E(IMPR)=66.523 E(VDW )=1921.180 E(ELEC)=-27679.612 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=56.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.480 grad(E)=0.440 E(BOND)=696.033 E(ANGL)=238.312 | | E(DIHE)=2821.874 E(IMPR)=66.439 E(VDW )=1922.146 E(ELEC)=-27681.198 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=56.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.525 grad(E)=0.533 E(BOND)=696.079 E(ANGL)=238.354 | | E(DIHE)=2821.871 E(IMPR)=66.508 E(VDW )=1922.432 E(ELEC)=-27681.658 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=56.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21877.313 grad(E)=0.451 E(BOND)=696.631 E(ANGL)=238.391 | | E(DIHE)=2821.837 E(IMPR)=66.412 E(VDW )=1923.281 E(ELEC)=-27683.767 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=56.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21877.369 grad(E)=0.578 E(BOND)=696.884 E(ANGL)=238.444 | | E(DIHE)=2821.828 E(IMPR)=66.484 E(VDW )=1923.580 E(ELEC)=-27684.498 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=56.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21877.771 grad(E)=0.989 E(BOND)=697.603 E(ANGL)=238.665 | | E(DIHE)=2821.739 E(IMPR)=66.613 E(VDW )=1924.863 E(ELEC)=-27687.239 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=56.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21877.923 grad(E)=0.620 E(BOND)=697.310 E(ANGL)=238.559 | | E(DIHE)=2821.768 E(IMPR)=66.365 E(VDW )=1924.418 E(ELEC)=-27686.298 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=56.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.635 grad(E)=0.428 E(BOND)=697.359 E(ANGL)=238.582 | | E(DIHE)=2821.717 E(IMPR)=66.138 E(VDW )=1925.299 E(ELEC)=-27687.724 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=56.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21878.699 grad(E)=0.542 E(BOND)=697.436 E(ANGL)=238.627 | | E(DIHE)=2821.699 E(IMPR)=66.166 E(VDW )=1925.658 E(ELEC)=-27688.293 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=56.151 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.420 grad(E)=0.482 E(BOND)=696.978 E(ANGL)=238.390 | | E(DIHE)=2821.648 E(IMPR)=66.133 E(VDW )=1926.617 E(ELEC)=-27689.181 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=56.185 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21879.455 grad(E)=0.595 E(BOND)=696.893 E(ANGL)=238.352 | | E(DIHE)=2821.635 E(IMPR)=66.210 E(VDW )=1926.883 E(ELEC)=-27689.423 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=56.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.985 grad(E)=0.759 E(BOND)=696.437 E(ANGL)=238.162 | | E(DIHE)=2821.541 E(IMPR)=66.400 E(VDW )=1928.111 E(ELEC)=-27690.611 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=56.200 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21880.037 grad(E)=0.568 E(BOND)=696.512 E(ANGL)=238.185 | | E(DIHE)=2821.562 E(IMPR)=66.238 E(VDW )=1927.826 E(ELEC)=-27690.340 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=56.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.731 grad(E)=0.381 E(BOND)=696.362 E(ANGL)=238.121 | | E(DIHE)=2821.589 E(IMPR)=66.133 E(VDW )=1928.692 E(ELEC)=-27691.581 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=56.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.819 grad(E)=0.491 E(BOND)=696.361 E(ANGL)=238.142 | | E(DIHE)=2821.605 E(IMPR)=66.199 E(VDW )=1929.135 E(ELEC)=-27692.204 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=56.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21881.477 grad(E)=0.478 E(BOND)=696.315 E(ANGL)=238.329 | | E(DIHE)=2821.732 E(IMPR)=66.109 E(VDW )=1930.096 E(ELEC)=-27693.939 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=56.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21881.485 grad(E)=0.534 E(BOND)=696.330 E(ANGL)=238.365 | | E(DIHE)=2821.749 E(IMPR)=66.135 E(VDW )=1930.219 E(ELEC)=-27694.158 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=56.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21881.991 grad(E)=0.634 E(BOND)=696.267 E(ANGL)=238.412 | | E(DIHE)=2821.789 E(IMPR)=66.155 E(VDW )=1931.274 E(ELEC)=-27695.781 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=56.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21882.022 grad(E)=0.501 E(BOND)=696.253 E(ANGL)=238.387 | | E(DIHE)=2821.781 E(IMPR)=66.069 E(VDW )=1931.068 E(ELEC)=-27695.468 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=56.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21882.653 grad(E)=0.368 E(BOND)=696.054 E(ANGL)=238.126 | | E(DIHE)=2821.637 E(IMPR)=66.080 E(VDW )=1931.794 E(ELEC)=-27696.327 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=56.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21882.739 grad(E)=0.493 E(BOND)=696.026 E(ANGL)=238.037 | | E(DIHE)=2821.564 E(IMPR)=66.195 E(VDW )=1932.184 E(ELEC)=-27696.778 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=56.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21883.188 grad(E)=0.838 E(BOND)=696.023 E(ANGL)=237.713 | | E(DIHE)=2821.380 E(IMPR)=66.539 E(VDW )=1933.206 E(ELEC)=-27698.182 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=56.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21883.254 grad(E)=0.603 E(BOND)=695.989 E(ANGL)=237.777 | | E(DIHE)=2821.428 E(IMPR)=66.327 E(VDW )=1932.934 E(ELEC)=-27697.813 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=56.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.811 grad(E)=0.443 E(BOND)=696.180 E(ANGL)=237.626 | | E(DIHE)=2821.390 E(IMPR)=66.262 E(VDW )=1933.680 E(ELEC)=-27699.085 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=56.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21883.815 grad(E)=0.479 E(BOND)=696.206 E(ANGL)=237.619 | | E(DIHE)=2821.387 E(IMPR)=66.283 E(VDW )=1933.746 E(ELEC)=-27699.196 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=56.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.335 grad(E)=0.338 E(BOND)=696.436 E(ANGL)=237.603 | | E(DIHE)=2821.411 E(IMPR)=66.142 E(VDW )=1934.255 E(ELEC)=-27700.336 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=56.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.491 grad(E)=0.472 E(BOND)=696.748 E(ANGL)=237.649 | | E(DIHE)=2821.437 E(IMPR)=66.153 E(VDW )=1934.735 E(ELEC)=-27701.390 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=56.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21884.954 grad(E)=0.751 E(BOND)=697.045 E(ANGL)=237.646 | | E(DIHE)=2821.331 E(IMPR)=66.282 E(VDW )=1935.633 E(ELEC)=-27703.225 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=56.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21885.001 grad(E)=0.565 E(BOND)=696.944 E(ANGL)=237.625 | | E(DIHE)=2821.355 E(IMPR)=66.156 E(VDW )=1935.421 E(ELEC)=-27702.797 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=56.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.565 grad(E)=0.419 E(BOND)=697.005 E(ANGL)=237.540 | | E(DIHE)=2821.290 E(IMPR)=65.996 E(VDW )=1936.085 E(ELEC)=-27703.891 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=56.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21885.572 grad(E)=0.462 E(BOND)=697.027 E(ANGL)=237.540 | | E(DIHE)=2821.283 E(IMPR)=66.010 E(VDW )=1936.165 E(ELEC)=-27704.021 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=56.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21886.102 grad(E)=0.360 E(BOND)=696.865 E(ANGL)=237.318 | | E(DIHE)=2821.301 E(IMPR)=66.009 E(VDW )=1936.626 E(ELEC)=-27704.602 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=56.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21886.186 grad(E)=0.502 E(BOND)=696.838 E(ANGL)=237.230 | | E(DIHE)=2821.314 E(IMPR)=66.113 E(VDW )=1936.899 E(ELEC)=-27704.938 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=56.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21886.461 grad(E)=0.808 E(BOND)=696.910 E(ANGL)=237.175 | | E(DIHE)=2821.320 E(IMPR)=66.421 E(VDW )=1937.595 E(ELEC)=-27706.141 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=56.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21886.581 grad(E)=0.490 E(BOND)=696.849 E(ANGL)=237.172 | | E(DIHE)=2821.317 E(IMPR)=66.159 E(VDW )=1937.345 E(ELEC)=-27705.715 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=56.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.039 grad(E)=0.374 E(BOND)=696.914 E(ANGL)=237.223 | | E(DIHE)=2821.306 E(IMPR)=66.133 E(VDW )=1937.747 E(ELEC)=-27706.618 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=56.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21887.066 grad(E)=0.462 E(BOND)=696.959 E(ANGL)=237.257 | | E(DIHE)=2821.303 E(IMPR)=66.190 E(VDW )=1937.872 E(ELEC)=-27706.894 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=56.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.548 grad(E)=0.438 E(BOND)=696.893 E(ANGL)=237.318 | | E(DIHE)=2821.274 E(IMPR)=66.208 E(VDW )=1938.281 E(ELEC)=-27707.748 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=56.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21887.552 grad(E)=0.481 E(BOND)=696.897 E(ANGL)=237.331 | | E(DIHE)=2821.271 E(IMPR)=66.236 E(VDW )=1938.324 E(ELEC)=-27707.836 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=56.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.979 grad(E)=0.487 E(BOND)=696.599 E(ANGL)=237.350 | | E(DIHE)=2821.287 E(IMPR)=66.297 E(VDW )=1938.768 E(ELEC)=-27708.439 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=56.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21887.985 grad(E)=0.431 E(BOND)=696.621 E(ANGL)=237.341 | | E(DIHE)=2821.285 E(IMPR)=66.257 E(VDW )=1938.719 E(ELEC)=-27708.374 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=56.400 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.457 grad(E)=0.315 E(BOND)=696.303 E(ANGL)=237.259 | | E(DIHE)=2821.347 E(IMPR)=66.183 E(VDW )=1939.015 E(ELEC)=-27708.648 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=56.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21888.519 grad(E)=0.421 E(BOND)=696.197 E(ANGL)=237.253 | | E(DIHE)=2821.382 E(IMPR)=66.221 E(VDW )=1939.172 E(ELEC)=-27708.789 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=56.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21888.857 grad(E)=0.691 E(BOND)=696.269 E(ANGL)=237.220 | | E(DIHE)=2821.388 E(IMPR)=66.360 E(VDW )=1939.644 E(ELEC)=-27709.750 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=56.226 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21888.901 grad(E)=0.506 E(BOND)=696.227 E(ANGL)=237.212 | | E(DIHE)=2821.386 E(IMPR)=66.241 E(VDW )=1939.523 E(ELEC)=-27709.508 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=56.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.354 grad(E)=0.339 E(BOND)=696.500 E(ANGL)=237.214 | | E(DIHE)=2821.407 E(IMPR)=66.136 E(VDW )=1939.890 E(ELEC)=-27710.521 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=56.200 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.370 grad(E)=0.397 E(BOND)=696.587 E(ANGL)=237.230 | | E(DIHE)=2821.413 E(IMPR)=66.156 E(VDW )=1939.976 E(ELEC)=-27710.752 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=56.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.778 grad(E)=0.333 E(BOND)=696.688 E(ANGL)=237.299 | | E(DIHE)=2821.398 E(IMPR)=66.105 E(VDW )=1940.204 E(ELEC)=-27711.445 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=56.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21889.853 grad(E)=0.484 E(BOND)=696.811 E(ANGL)=237.380 | | E(DIHE)=2821.390 E(IMPR)=66.158 E(VDW )=1940.356 E(ELEC)=-27711.892 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=56.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.085 grad(E)=0.708 E(BOND)=697.017 E(ANGL)=237.407 | | E(DIHE)=2821.316 E(IMPR)=66.261 E(VDW )=1940.637 E(ELEC)=-27712.634 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=56.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21890.171 grad(E)=0.436 E(BOND)=696.922 E(ANGL)=237.381 | | E(DIHE)=2821.341 E(IMPR)=66.106 E(VDW )=1940.539 E(ELEC)=-27712.382 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=56.169 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.549 grad(E)=0.299 E(BOND)=696.917 E(ANGL)=237.164 | | E(DIHE)=2821.289 E(IMPR)=66.099 E(VDW )=1940.604 E(ELEC)=-27712.568 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=56.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21890.661 grad(E)=0.405 E(BOND)=696.981 E(ANGL)=237.010 | | E(DIHE)=2821.245 E(IMPR)=66.200 E(VDW )=1940.668 E(ELEC)=-27712.736 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=56.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21891.097 grad(E)=0.429 E(BOND)=697.019 E(ANGL)=236.798 | | E(DIHE)=2821.168 E(IMPR)=66.265 E(VDW )=1940.814 E(ELEC)=-27713.197 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=56.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21891.097 grad(E)=0.443 E(BOND)=697.024 E(ANGL)=236.793 | | E(DIHE)=2821.165 E(IMPR)=66.275 E(VDW )=1940.819 E(ELEC)=-27713.213 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=56.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.465 grad(E)=0.491 E(BOND)=697.058 E(ANGL)=236.761 | | E(DIHE)=2821.120 E(IMPR)=66.372 E(VDW )=1940.991 E(ELEC)=-27713.841 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=56.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21891.474 grad(E)=0.420 E(BOND)=697.042 E(ANGL)=236.757 | | E(DIHE)=2821.126 E(IMPR)=66.321 E(VDW )=1940.967 E(ELEC)=-27713.756 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=56.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.878 grad(E)=0.323 E(BOND)=697.032 E(ANGL)=236.764 | | E(DIHE)=2821.098 E(IMPR)=66.304 E(VDW )=1941.063 E(ELEC)=-27714.226 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=56.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21891.897 grad(E)=0.392 E(BOND)=697.054 E(ANGL)=236.782 | | E(DIHE)=2821.091 E(IMPR)=66.344 E(VDW )=1941.091 E(ELEC)=-27714.354 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=56.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21892.170 grad(E)=0.580 E(BOND)=696.897 E(ANGL)=236.658 | | E(DIHE)=2821.008 E(IMPR)=66.417 E(VDW )=1941.090 E(ELEC)=-27714.393 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=56.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21892.192 grad(E)=0.448 E(BOND)=696.917 E(ANGL)=236.675 | | E(DIHE)=2821.025 E(IMPR)=66.347 E(VDW )=1941.089 E(ELEC)=-27714.385 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=56.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.548 grad(E)=0.312 E(BOND)=696.681 E(ANGL)=236.532 | | E(DIHE)=2820.988 E(IMPR)=66.187 E(VDW )=1941.014 E(ELEC)=-27714.146 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=56.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21892.564 grad(E)=0.374 E(BOND)=696.639 E(ANGL)=236.507 | | E(DIHE)=2820.980 E(IMPR)=66.185 E(VDW )=1940.995 E(ELEC)=-27714.082 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=56.419 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.754 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.365 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.225 E(NOE)= 2.537 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.308 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.228 E(NOE)= 2.595 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.556 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.206 E(NOE)= 2.112 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.924 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.956 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.156 E(NOE)= 1.220 ========== 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)= 0.832 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.754 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.933 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.163 E(NOE)= 1.332 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.593 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.365 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.225 E(NOE)= 2.537 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.213 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 119 ========== set-i-atoms 64 ALA HA set-j-atoms 67 LEU HN R= 3.783 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.113 E(NOE)= 0.640 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.187 E(NOE)= 1.756 ========== spectrum 1 restraint 159 ========== set-i-atoms 105 ASP HB1 set-j-atoms 106 LYS HN R= 3.651 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.199 E(NOE)= 1.974 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.664 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 195 ========== set-i-atoms 96 MET HB1 set-j-atoms 97 PHE HN R= 4.307 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.323 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.805 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 208 ========== set-i-atoms 62 ASP HA set-j-atoms 65 LYS HN R= 3.450 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.150 E(NOE)= 1.128 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.520 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.914 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.144 E(NOE)= 1.043 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.274 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.715 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.165 E(NOE)= 1.356 ========== spectrum 1 restraint 557 ========== set-i-atoms 89 ILE HD11 89 ILE HD12 89 ILE HD13 set-j-atoms 96 MET HB1 R= 5.403 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.113 E(NOE)= 0.641 ========== 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)= 0.810 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.489 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.443 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.143 E(NOE)= 1.029 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.485 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.185 E(NOE)= 1.710 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.514 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.668 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.188 E(NOE)= 1.761 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.337 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.415 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.175 E(NOE)= 1.539 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.800 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.150 E(NOE)= 1.123 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.308 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.228 E(NOE)= 2.595 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.556 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.206 E(NOE)= 2.112 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.699 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.129 E(NOE)= 0.830 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 39 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.277246E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.580 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.580167 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.276 1.329 -0.053 0.700 250.000 ( 31 N | 31 CA ) 1.407 1.458 -0.051 0.649 250.000 ( 39 C | 40 N ) 1.273 1.329 -0.056 0.793 250.000 ( 95 N | 95 CA ) 1.404 1.458 -0.054 0.740 250.000 ( 95 C | 96 N ) 1.273 1.329 -0.056 0.789 250.000 ( 105 C | 106 N ) 1.274 1.329 -0.055 0.751 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188002E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 N | 17 CA | 17 HA ) 102.561 108.051 -5.490 0.459 50.000 ( 31 HN | 31 N | 31 CA ) 113.487 119.237 -5.749 0.503 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.005 109.283 -6.278 0.600 50.000 ( 30 C | 31 N | 31 HN ) 124.558 119.249 5.310 0.429 50.000 ( 37 CB | 37 OG | 37 HG ) 104.145 109.497 -5.352 0.436 50.000 ( 38 HN | 38 N | 38 CA ) 113.360 119.237 -5.877 0.526 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.152 109.283 -5.132 0.401 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.953 108.724 -6.770 0.698 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.448 108.724 5.724 0.499 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.330 108.693 5.637 0.484 50.000 ( 40 N | 40 CA | 40 C ) 105.759 111.140 -5.381 2.205 250.000 ( 40 HA | 40 CA | 40 C ) 114.000 108.991 5.008 0.382 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.913 120.002 -5.089 0.394 50.000 ( 73 HG | 73 CG | 73 CD1 ) 113.752 108.128 5.624 0.482 50.000 ( 80 HN | 80 N | 80 CA ) 114.089 119.237 -5.147 0.404 50.000 ( 111 N | 111 CA | 111 C ) 105.928 111.140 -5.211 2.068 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.572 109.283 -6.712 0.686 50.000 ( 123 HN | 123 N | 123 CA ) 112.614 119.237 -6.623 0.668 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.011 109.283 -5.272 0.423 50.000 ( 122 C | 123 N | 123 HN ) 125.659 119.249 6.410 0.626 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04204 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.152 180.000 -6.848 1.428 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.223 180.000 5.777 1.016 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.516 180.000 -6.484 1.281 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.827 180.000 5.173 0.815 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.708 180.000 5.292 0.853 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.486 180.000 5.514 0.926 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.854 180.000 -6.146 1.151 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.909 180.000 -6.091 1.130 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 171.506 180.000 8.494 2.198 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.331 180.000 5.669 0.979 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -174.679 180.000 -5.321 0.863 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) 174.414 180.000 5.586 0.950 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.043 180.000 -5.957 1.081 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -165.121 180.000 -14.879 6.744 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 168.917 180.000 11.083 3.742 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 173.909 180.000 6.091 1.130 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.276 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.27560 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5950 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5950 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 197993 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4483.213 grad(E)=2.476 E(BOND)=62.356 E(ANGL)=184.767 | | E(DIHE)=564.196 E(IMPR)=66.185 E(VDW )=-534.808 E(ELEC)=-4886.121 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=56.419 | | 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 | ------------------------------------------------------------------------------- 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 5950 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_18.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= 5950 current= 0 HEAP: maximum use= 2726704 current use= 822672 X-PLOR: total CPU time= 1106.5900 s X-PLOR: entry time at 09:27:00 11-Sep-04 X-PLOR: exit time at 09:45:27 11-Sep-04